Add files using upload-large-folder tool

targets_master.csv

@@ -0,0 +1,96 @@
+target,name,Species,chembl_id,Unnamed: 4,uniprot_id_selected,pdb_code,class,raw_active_count,raw_inactive_count,cleaned_active_count,cleaned_inactive_count,topu_active_count,topu_inactive_count
+5ht3a,Serotonin 3a (5-HT3a) receptor,Homo sapiens,CHEMBL1899,,P46098,8bla,Ion channel,778,2307,772,2289,49,1960
+5ht6r,Serotonin 6 (5-HT6) receptor,Homo sapiens,CHEMBL3371,,P50406,8jlz,GPCR,4168,2212,4131,2189,47,1880
+aa2ar,Adenosine A2a receptor,Homo sapiens,CHEMBL251,,P29274,3eml,GPCR,5194,6237,5159,6212,127,5080
+aa3r,Adenosine A3 receptor,Homo sapiens,CHEMBL256,,P0DMS8,8x16,GPCR,4190,5798,4142,5756,120,4800
+abl1,Tyrosine-protein kinase ABL,Homo sapiens,CHEMBL1862,,P00519,2hzi,Kinase,2433,4548,2420,4496,97,3880
+ace,Angiotensin-converting enzyme,Homo sapiens,CHEMBL1808,,P12821,3bkl,Protease,581,529,578,529,10,400
+aces,Acetylcholinesterase,Homo sapiens,CHEMBL220,,P22303,1e66,Other Enzymes,4701,5907,4575,5797,117,4680
+ada17,ADAM17,Homo sapiens,CHEMBL3706,,P78536,2oi0,Protease,1728,877,1728,876,18,720
+adrb1,Beta-1 adrenergic receptor,Homo sapiens,CHEMBL213,,P08588,7bu7,GPCR,1408,2964,1384,2920,62,2480
+adrb2,Beta-2 adrenergic receptor,Homo sapiens,CHEMBL210,,P07550,3ny8,GPCR,1961,4648,1923,4575,102,4080
+akt1,Serine/threonine-protein kinase AKT,Homo sapiens,CHEMBL4282,,P31749,3cqw,Kinase,3126,3744,3120,3706,77,3080
+akt2,Serine/threonine-protein kinase AKT2,Homo sapiens,CHEMBL2431,,P31751,3d0e,Kinase,1021,2258,1016,2242,48,1920
+ampc,Beta-lactamase,Escherichia coli K-12,CHEMBL2026,,P00811,1l2s,Other Enzymes,170,61861,121,61814,12,480
+andr,Androgen Receptor,Homo sapiens,CHEMBL1871,,P10275,2am9,Nuclear Receptor,2502,3433,2492,3402,68,2720
+aofb,Monoamine oxidase B,Homo sapiens,CHEMBL2039,,P27338,7p4h,Other Enzymes,3417,3014,3403,2996,68,2720
+bace1,Beta-secretase 1,Homo sapiens,CHEMBL4822,,P56817,3l5d,Protease,7195,2809,7158,2786,54,2160
+braf,Serine/threonine-protein kinase B-raf,Homo sapiens,CHEMBL5145,,P15056,3d4q,Kinase,4066,2726,4060,2715,58,2320
+cac1h,Voltage-gated T-type calcium channel alpha-1H subunit,Homo sapiens,CHEMBL1859,,O95180,9ayh,Ion channel,399,1421,398,1417,27,1080
+cah2,Carbonic anhydrase II,Homo sapiens,CHEMBL205,,P00918,1bcd,Other Enzymes,7822,3078,7540,2942,62,2480
+cdk2,Cyclin-dependent kinase 2,Homo sapiens,CHEMBL301,,P24941,1h00,Kinase,2133,4403,2125,4358,97,3880
+cnr2,Cannabinoid CB2 receptor,Homo sapiens,CHEMBL253,,P34972,5zty,GPCR,6645,3098,6604,3085,55,2200
+cp1a2,Cytochrome P450 1A2,Homo sapiens,CHEMBL3356,,P05177,2hi4,Cytochrome P450,1029,22581,1024,22415,136,5440
+cp2c9,Cytochrome P450 2C9,Homo sapiens,CHEMBL3397,,P11712,1r9o,Cytochrome P450,1893,24225,1882,24052,119,4760
+cp2d6,Cytochrome P450 2D6,Homo sapiens,CHEMBL289,,P10635,4wnt,Cytochrome P450,1891,25216,1884,25028,139,5560
+cp3a4,Cytochrome P450 3A4,Homo sapiens,CHEMBL340,,P08684,3nxu,Cytochrome P450,3702,30526,3686,30235,154,6160
+csf1r,Macrophage colony stimulating factor receptor,Homo sapiens,CHEMBL1844,,P07333,3krj,Kinase,1884,2059,1867,2048,46,1840
+cxcr4,C-X-C chemokine receptor type 4,Homo sapiens,CHEMBL2107,,P61073,3odu,GPCR,919,855,907,853,15,600
+dhi1,11-beta-hydroxysteroid dehydrogenase 1,Homo sapiens,CHEMBL4235,,P28845,3frj,Other Enzymes,3295,675,3294,670,14,560
+dpp4,Dipeptidyl peptidase IV,Homo sapiens,CHEMBL284,,P27487,2i78,Protease,4009,1483,3875,1437,31,1240
+drd2,Dopamine D2 receptor,Homo sapiens,CHEMBL217,,P14416,6cm4,GPCR,7860,5197,7795,5119,113,4520
+drd3,Dopamine D3 receptor,Homo sapiens,CHEMBL234,,P35462,3pbl,GPCR,5351,4042,5304,3960,85,3400
+dyr,Dihydrofolate reductase,Homo sapiens,CHEMBL202,,P00374,3nxo,Other Enzymes,978,921,975,918,19,760
+egfr,Epidermal growth factor receptor erbB1,Homo sapiens,CHEMBL203,,P00533,2rgp,Kinase,7575,7645,7509,7582,153,6120
+esr1,Estrogen receptor alpha,Homo sapiens,CHEMBL206,,P03372,1sj0,Nuclear Receptor,3268,5813,3226,5614,112,4480
+esr2,Estrogen receptor beta,Homo sapiens,CHEMBL242,,Q92731,2fsz,Nuclear Receptor,2135,2936,2108,2796,56,2240
+fa10,Coagulation factor X,Homo sapiens,CHEMBL244,,P00742,3kl6,Protease,5395,2188,5315,2126,43,1720
+fak1,Focal adhesion kinase 1,Homo sapiens,CHEMBL2695,,Q05397,3bz3,Kinase,1649,2123,1642,2099,44,1760
+fgfr1,Fibroblast growth factor receptor 1,Homo sapiens,CHEMBL3650,,P11362,3c4f,Kinase,2829,3534,2807,3509,77,3080
+fnta,Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit,Homo sapiens,CHEMBL2094108,,"P49354, P49356",3e37,Other Enzymes,1745,652,1745,651,12,480
+gcr,Glucocorticoid receptor,Homo sapiens,CHEMBL2034,,P04150,3bqd,Nuclear Receptor,2488,2992,2484,2952,56,2240
+glcm,Beta-glucocerebrosidase,Homo sapiens,CHEMBL2179,,P04062,2v3f,Other Enzymes,415,12008,410,11966,21,840
+hdac2,Histone deacetylase 2,Homo sapiens,CHEMBL1937,,Q92769,3max,Other Enzymes,1995,1767,1978,1758,28,1120
+hdac8,Histone deacetylase 8,Homo sapiens,CHEMBL3192,,Q9BY41,3f07,Other Enzymes,2129,1465,2123,1451,29,1160
+hivint,Human immunodeficiency virus type 1 integrase,Human immunodeficiency virus 1,CHEMBL3471,,Q7ZJM1,3nf7,Other Enzymes,2275,2462,2254,2447,48,1920
+hivpr,Human immunodeficiency virus type 1 protease,Human immunodeficiency virus 1,CHEMBL243,,Q72874,1xl2,Protease,4511,1556,4491,1550,25,1000
+hivrt,Human immunodeficiency virus type 1 reverse transcriptase,Human immunodeficiency virus 1,CHEMBL247,,Q72547,3lan,Other Enzymes,4797,3676,4702,3576,75,3000
+hmdh,HMG-CoA reductase,Homo sapiens,CHEMBL402,,P04035,3ccw,Other Enzymes,269,1064,261,1058,11,440
+hrh3,Histamine H3 receptor,Homo sapiens,CHEMBL264,,Q9Y5N1,7f61,GPCR,4286,3051,4240,3023,65,2600
+hs90a,Heat shock protein HSP 90-alpha,Homo sapiens,CHEMBL3880,,P07900,1uyg,Miscellaneous,1383,1635,1383,1631,36,1440
+hxk4,Hexokinase type IV,Homo sapiens,CHEMBL3820,,P35557,3f9m,Other Enzymes,1041,463,1041,463,10,400
+igf1r,Insulin-like growth factor I receptor,Homo sapiens,CHEMBL1957,,P08069,2oj9,Kinase,2428,3289,2427,3273,66,2640
+inha,Enoyl-[acyl-carrier-protein] reductase,Mycobacterium tuberculosis,CHEMBL1849,,P9WGR1,4trj,Other Enzymes,267,671,261,671,14,560
+jak2,Tyrosine-protein kinase JAK2,Homo sapiens,CHEMBL2971,,O60674,3lpb,Kinase,6568,3777,6553,3757,84,3360
+kcnh2,HERG,Homo sapiens,CHEMBL240,,Q12809,8zyq,Ion channel,7110,16267,7067,16086,352,14080
+kit,Stem cell growth factor receptor,Homo sapiens,CHEMBL1936,,P10721,3g0e,Kinase,1536,2526,1530,2517,53,2120
+kpcb,Protein kinase C beta,Homo sapiens,CHEMBL3045,,P05771,2i0e,Kinase,620,1252,616,1235,26,1040
+lck,Tyrosine-protein kinase LCK,Homo sapiens,CHEMBL258,,P06239,2of2,Kinase,1943,4375,1937,4346,93,3720
+mapk2,MAP kinase-activated protein kinase 2,Homo sapiens,CHEMBL2208,,P49137,3m2w,Kinase,869,2718,868,2700,59,2360
+mcr,Mineralocorticoid receptor,Homo sapiens,CHEMBL1994,,P08235,2aa2,Nuclear Receptor,944,490,943,489,10,400
+met,Hepatocyte growth factor receptor,Homo sapiens,CHEMBL3717,,P08581,3lq8,Kinase,3784,3622,3777,3597,76,3040
+mk01,MAP kinase ERK2,Homo sapiens,CHEMBL4040,,P28482,2ojg,Kinase,3128,18279,3127,18105,68,2720
+mk10,c-Jun N-terminal kinase 3,Homo sapiens,CHEMBL2637,,P53779,2zdt,Kinase,1262,1653,1258,1648,37,1480
+mk14,MAP kinase p38 alpha,Homo sapiens,CHEMBL260,,Q16539,2qd9,Kinase,4362,4056,4356,4032,86,3440
+mmp13,Matrix metalloproteinase 13,Homo sapiens,CHEMBL280,,P45452,830c,Protease,2588,762,2585,763,17,680
+mp2k1,Dual specificity mitogen-activated protein kinase kinase 1,Homo sapiens,CHEMBL3587,,Q02750,3eqh,Kinase,889,2043,887,2021,44,1760
+nos1,"Nitric-oxide synthase, brain",Rattus norvegicus,CHEMBL3048,,P29476,1qw6,Other Enzymes,567,1261,544,1246,19,760
+oprd,Delta opioid receptor,Homo sapiens,CHEMBL236,,P41143,6pt3,GPCR,4321,4824,4265,4771,103,4120
+oprk,Kappa opioid receptor,Homo sapiens,CHEMBL237,,P41145,9mql,GPCR,5064,3992,5010,3948,84,3360
+oprm,Mu opioid receptor,Homo sapiens,CHEMBL233,,P35372,9mqi,GPCR,5546,5403,5489,5329,113,4520
+parp1,Poly [ADP-ribose] polymerase-1,Homo sapiens,CHEMBL3105,,P09874,3l3m,Other Enzymes,3596,952,3589,947,20,800
+pde5a,Phosphodiesterase 5A,Homo sapiens,CHEMBL1827,,O76074,1udt,Other Enzymes,1872,1649,1866,1641,34,1360
+pgh1,Cyclooxygenase-1,Ovis aries,CHEMBL2949,,P05979,2oyu,Other Enzymes,900,2984,898,2974,63,2520
+pgh2,Cyclooxygenase-2,Mus musculus,CHEMBL4321,,Q05769,3ln1,Other Enzymes,462,746,462,743,15,600
+plk1,Serine/threonine-protein kinase PLK1,Homo sapiens,CHEMBL3024,,P53350,2owb,Kinase,1253,25981,1252,25947,66,2640
+ppara,Peroxisome proliferator-activated receptor alpha,Homo sapiens,CHEMBL239,,Q07869,2p54,Nuclear Receptor,2566,2365,2559,2341,40,1600
+ppard,Peroxisome proliferator-activated receptor delta,Homo sapiens,CHEMBL3979,,Q03181,2znp,Nuclear Receptor,1698,2055,1689,2038,35,1400
+pparg,Peroxisome proliferator-activated receptor gamma,Homo sapiens,CHEMBL235,,P37231,2gtk,Nuclear Receptor,3990,3996,3979,3971,73,2920
+prgr,Progesterone receptor,Homo sapiens,CHEMBL208,,P06401,3kba,Nuclear Receptor,1877,2743,1874,2737,55,2200
+ptn1,Protein-tyrosine phosphatase 1B,Homo sapiens,CHEMBL335,,P18031,2azr,Other Enzymes,2377,3377,2375,3352,64,2560
+pygm,Muscle glycogen phosphorylase,Oryctolagus cuniculus,CHEMBL4696,,P00489,1c8k,Other Enzymes,149,687,148,685,10,400
+pyrd,Dihydroorotate dehydrogenase,Homo sapiens,CHEMBL1966,,Q02127,1d3g,Other Enzymes,1093,1084,1089,1084,25,1000
+rock1,Rho-associated protein kinase 1,Homo sapiens,CHEMBL3231,,Q13464,2etr,Kinase,1667,2022,1649,2010,44,1760
+rxra,Retinoid X receptor alpha,Homo sapiens,CHEMBL2061,,P19793,1mv9,Nuclear Receptor,610,1066,609,1063,20,800
+scn5a,Sodium channel protein type V alpha subunit,Homo sapiens,CHEMBL1980,,Q14524,6lqa,Ion channel,766,2065,764,2061,43,1720
+src,Tyrosine-protein kinase SRC,Homo sapiens,CHEMBL267,,P12931,3el8,Kinase,3011,4570,2992,4529,98,3920
+tgfr1,TGF-beta receptor type I,Homo sapiens,CHEMBL4439,,P36897,3hmm,Kinase,1129,1030,1127,1028,22,880
+thb,Thyroid hormone receptor beta-1,Homo sapiens,CHEMBL1947,,P10828,1q4x,Nuclear Receptor,574,5734,574,5709,20,800
+thrb,Thrombin,Homo sapiens,CHEMBL204,,P00734,1ype,Protease,4661,5339,4434,5256,104,4160
+trpa1,Transient receptor potential cation channel subfamily A member 1,Homo sapiens,CHEMBL6007,,O75762,6x2j,Ion channel,632,463,631,463,10,400
+try1,Trypsin I,Homo sapiens,CHEMBL209,,P07477,2ayw,Protease,1223,817,1165,797,16,640
+tysy,Thymidylate synthase,Homo sapiens,CHEMBL1952,,P04818,1syn,Other Enzymes,507,505,505,503,10,400
+urok,Urokinase-type plasminogen activator,Homo sapiens,CHEMBL3286,,P00749,1sqt,Protease,856,868,840,848,17,680
+vgfr2,Vascular endothelial growth factor receptor 2,Homo sapiens,CHEMBL279,,P35968,2p2i,Kinase,8825,6280,8751,6214,133,5320
+wee1,Serine/threonine-protein kinase WEE1,Homo sapiens,CHEMBL5491,,P30291,3biz,Kinase,541,627,541,624,12,480
+xiap,Inhibitor of apoptosis protein 3,Homo sapiens,CHEMBL4198,,P98170,3hl5,Miscellaneous,1333,578,1236,569,11,440

topu-lbvs-full/README.md

@@ -0,0 +1,47 @@
+# TopU-LBVS-full
+
+Setting 1: ChEMBL∗ → TopU generalization across 93 protein targets in 7 protein classes.
+
+## Protocol summary
+
+- **Training source**: ChEMBL∗ (per-target, after removing TopU compounds)
+- **Test source**: TopU library (full, 1:40 active:decoy)
+- **Train ratio**: 1:10 active:decoy
+- **Validation**: 15% stratified random split of the training pool (1:10)
+- **Test**: full TopU library for that target (1:40)
+- **Primary metric**: EF@1%  (validation: PR-AUC)
+- **Seeds**: 2026, 2027, 2028
+
+## Per-target file layout
+
+```
+<target>/
+├── <CHEMBL_ID>_final.csv             # train pool, SMILES + id + label
+├── <CHEMBL_ID>_final_ecfp4.npz       # train pool, 2048-bit ECFP4 fingerprints + label + smiles + ids
+├── <CHEMBL_ID>_topUnbiased.csv       # full TopU library (test set)
+├── <CHEMBL_ID>_topUnbiased_ecfp4.npz # full TopU library (test set), ECFP4
+└── splits/
+    ├── seed_2026/
+    │   ├── train_idx.npy             # indices into _final into training set
+    │   ├── val_idx.npy               # indices into _final into validation set
+    │   └── split_info.json           # split metadata (ratios, counts)
+    ├── seed_2027/...
+    └── seed_2028/...
+```
+
+## NPZ schema
+
+Each `*_ecfp4.npz` file contains:
+- `X`           : (n, 2048) uint8 — Morgan fingerprints (radius 2, 2048 bits)
+- `y`           : (n,) int — binary activity label (1=active, 0=inactive)
+- `smiles`      : (n,) object — canonical SMILES
+- `ids`         : (n,) object — ChEMBL compound IDs
+- `valid_mask`, `nbits`, `radius`, `use_counts`, `use_chirality`, `source_csv` — metadata
+
+## Targets
+
+See `targets.csv` for the full list of 93 targets, their UniProt / PDB / ChEMBL identifiers, protein class assignments, and per-target compound counts.
+
+## Citation
+
+If you use this resource, please cite TopU-LBVS and ChEMBL.

topu-lbvs-full/targets.csv

@@ -0,0 +1,94 @@
+target,name,chembl_id,class,pdb_code,raw_active_count,raw_inactive_count,cleaned_active_count,cleaned_inactive_count,topu_active_count,topu_inactive_count
+5ht3a,Serotonin 3a (5-HT3a) receptor,CHEMBL1899,Ion channel,8bla,778,2307,772,2289,49,1960
+5ht6r,Serotonin 6 (5-HT6) receptor,CHEMBL3371,GPCR,8jlz,4168,2212,4131,2189,47,1880
+aa2ar,Adenosine A2a receptor,CHEMBL251,GPCR,3eml,5194,6237,5159,6212,127,5080
+aa3r,Adenosine A3 receptor,CHEMBL256,GPCR,8x16,4190,5798,4142,5756,120,4800
+abl1,Tyrosine-protein kinase ABL,CHEMBL1862,Kinase,2hzi,2433,4548,2420,4496,97,3880
+ace,Angiotensin-converting enzyme,CHEMBL1808,Protease,3bkl,581,529,578,529,10,400
+aces,Acetylcholinesterase,CHEMBL220,Other Enzymes,1e66,4701,5907,4575,5797,117,4680
+ada17,ADAM17,CHEMBL3706,Protease,2oi0,1728,877,1728,876,18,720
+adrb1,Beta-1 adrenergic receptor,CHEMBL213,GPCR,7bu7,1408,2964,1384,2920,62,2480
+adrb2,Beta-2 adrenergic receptor,CHEMBL210,GPCR,3ny8,1961,4648,1923,4575,102,4080
+akt1,Serine/threonine-protein kinase AKT,CHEMBL4282,Kinase,3cqw,3126,3744,3120,3706,77,3080
+akt2,Serine/threonine-protein kinase AKT2,CHEMBL2431,Kinase,3d0e,1021,2258,1016,2242,48,1920
+ampc,Beta-lactamase,CHEMBL2026,Other Enzymes,1l2s,170,61861,121,61814,12,480
+andr,Androgen Receptor,CHEMBL1871,Nuclear Receptor,2am9,2502,3433,2492,3402,68,2720
+aofb,Monoamine oxidase B,CHEMBL2039,Other Enzymes,7p4h,3417,3014,3403,2996,68,2720
+bace1,Beta-secretase 1,CHEMBL4822,Protease,3l5d,7195,2809,7158,2786,54,2160
+braf,Serine/threonine-protein kinase B-raf,CHEMBL5145,Kinase,3d4q,4066,2726,4060,2715,58,2320
+cac1h,Voltage-gated T-type calcium channel alpha-1H subunit,CHEMBL1859,Ion channel,9ayh,399,1421,398,1417,27,1080
+cah2,Carbonic anhydrase II,CHEMBL205,Other Enzymes,1bcd,7822,3078,7540,2942,62,2480
+cdk2,Cyclin-dependent kinase 2,CHEMBL301,Kinase,1h00,2133,4403,2125,4358,97,3880
+cnr2,Cannabinoid CB2 receptor,CHEMBL253,GPCR,5zty,6645,3098,6604,3085,55,2200
+cp1a2,Cytochrome P450 1A2,CHEMBL3356,Cytochrome P450,2hi4,1029,22581,1024,22415,136,5440
+cp2c9,Cytochrome P450 2C9,CHEMBL3397,Cytochrome P450,1r9o,1893,24225,1882,24052,119,4760
+cp2d6,Cytochrome P450 2D6,CHEMBL289,Cytochrome P450,4wnt,1891,25216,1884,25028,139,5560
+cp3a4,Cytochrome P450 3A4,CHEMBL340,Cytochrome P450,3nxu,3702,30526,3686,30235,154,6160
+csf1r,Macrophage colony stimulating factor receptor,CHEMBL1844,Kinase,3krj,1884,2059,1867,2048,46,1840
+cxcr4,C-X-C chemokine receptor type 4,CHEMBL2107,GPCR,3odu,919,855,907,853,15,600
+dhi1,11-beta-hydroxysteroid dehydrogenase 1,CHEMBL4235,Other Enzymes,3frj,3295,675,3294,670,14,560
+dpp4,Dipeptidyl peptidase IV,CHEMBL284,Protease,2i78,4009,1483,3875,1437,31,1240
+drd2,Dopamine D2 receptor,CHEMBL217,GPCR,6cm4,7860,5197,7795,5119,113,4520
+drd3,Dopamine D3 receptor,CHEMBL234,GPCR,3pbl,5351,4042,5304,3960,85,3400
+dyr,Dihydrofolate reductase,CHEMBL202,Other Enzymes,3nxo,978,921,975,918,19,760
+egfr,Epidermal growth factor receptor erbB1,CHEMBL203,Kinase,2rgp,7575,7645,7509,7582,153,6120
+esr1,Estrogen receptor alpha,CHEMBL206,Nuclear Receptor,1sj0,3268,5813,3226,5614,112,4480
+esr2,Estrogen receptor beta,CHEMBL242,Nuclear Receptor,2fsz,2135,2936,2108,2796,56,2240
+fa10,Coagulation factor X,CHEMBL244,Protease,3kl6,5395,2188,5315,2126,43,1720
+fak1,Focal adhesion kinase 1,CHEMBL2695,Kinase,3bz3,1649,2123,1642,2099,44,1760
+fgfr1,Fibroblast growth factor receptor 1,CHEMBL3650,Kinase,3c4f,2829,3534,2807,3509,77,3080
+fnta,Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit,CHEMBL2094108,Other Enzymes,3e37,1745,652,1745,651,12,480
+gcr,Glucocorticoid receptor,CHEMBL2034,Nuclear Receptor,3bqd,2488,2992,2484,2952,56,2240
+glcm,Beta-glucocerebrosidase,CHEMBL2179,Other Enzymes,2v3f,415,12008,410,11966,21,840
+hdac2,Histone deacetylase 2,CHEMBL1937,Other Enzymes,3max,1995,1767,1978,1758,28,1120
+hdac8,Histone deacetylase 8,CHEMBL3192,Other Enzymes,3f07,2129,1465,2123,1451,29,1160
+hivint,Human immunodeficiency virus type 1 integrase,CHEMBL3471,Other Enzymes,3nf7,2275,2462,2254,2447,48,1920
+hivpr,Human immunodeficiency virus type 1 protease,CHEMBL243,Protease,1xl2,4511,1556,4491,1550,25,1000
+hivrt,Human immunodeficiency virus type 1 reverse transcriptase,CHEMBL247,Other Enzymes,3lan,4797,3676,4702,3576,75,3000
+hmdh,HMG-CoA reductase,CHEMBL402,Other Enzymes,3ccw,269,1064,261,1058,11,440
+hrh3,Histamine H3 receptor,CHEMBL264,GPCR,7f61,4286,3051,4240,3023,65,2600
+hxk4,Hexokinase type IV,CHEMBL3820,Other Enzymes,3f9m,1041,463,1041,463,10,400
+igf1r,Insulin-like growth factor I receptor,CHEMBL1957,Kinase,2oj9,2428,3289,2427,3273,66,2640
+inha,Enoyl-[acyl-carrier-protein] reductase,CHEMBL1849,Other Enzymes,4trj,267,671,261,671,14,560
+jak2,Tyrosine-protein kinase JAK2,CHEMBL2971,Kinase,3lpb,6568,3777,6553,3757,84,3360
+kcnh2,HERG,CHEMBL240,Ion channel,8zyq,7110,16267,7067,16086,352,14080
+kit,Stem cell growth factor receptor,CHEMBL1936,Kinase,3g0e,1536,2526,1530,2517,53,2120
+kpcb,Protein kinase C beta,CHEMBL3045,Kinase,2i0e,620,1252,616,1235,26,1040
+lck,Tyrosine-protein kinase LCK,CHEMBL258,Kinase,2of2,1943,4375,1937,4346,93,3720
+mapk2,MAP kinase-activated protein kinase 2,CHEMBL2208,Kinase,3m2w,869,2718,868,2700,59,2360
+mcr,Mineralocorticoid receptor,CHEMBL1994,Nuclear Receptor,2aa2,944,490,943,489,10,400
+met,Hepatocyte growth factor receptor,CHEMBL3717,Kinase,3lq8,3784,3622,3777,3597,76,3040
+mk01,MAP kinase ERK2,CHEMBL4040,Kinase,2ojg,3128,18279,3127,18105,68,2720
+mk10,c-Jun N-terminal kinase 3,CHEMBL2637,Kinase,2zdt,1262,1653,1258,1648,37,1480
+mk14,MAP kinase p38 alpha,CHEMBL260,Kinase,2qd9,4362,4056,4356,4032,86,3440
+mmp13,Matrix metalloproteinase 13,CHEMBL280,Protease,830c,2588,762,2585,763,17,680
+mp2k1,Dual specificity mitogen-activated protein kinase kinase 1,CHEMBL3587,Kinase,3eqh,889,2043,887,2021,44,1760
+nos1,"Nitric-oxide synthase, brain",CHEMBL3048,Other Enzymes,1qw6,567,1261,544,1246,19,760
+oprd,Delta opioid receptor,CHEMBL236,GPCR,6pt3,4321,4824,4265,4771,103,4120
+oprk,Kappa opioid receptor,CHEMBL237,GPCR,9mql,5064,3992,5010,3948,84,3360
+oprm,Mu opioid receptor,CHEMBL233,GPCR,9mqi,5546,5403,5489,5329,113,4520
+parp1,Poly [ADP-ribose] polymerase-1,CHEMBL3105,Other Enzymes,3l3m,3596,952,3589,947,20,800
+pde5a,Phosphodiesterase 5A,CHEMBL1827,Other Enzymes,1udt,1872,1649,1866,1641,34,1360
+pgh1,Cyclooxygenase-1,CHEMBL2949,Other Enzymes,2oyu,900,2984,898,2974,63,2520
+pgh2,Cyclooxygenase-2,CHEMBL4321,Other Enzymes,3ln1,462,746,462,743,15,600
+plk1,Serine/threonine-protein kinase PLK1,CHEMBL3024,Kinase,2owb,1253,25981,1252,25947,66,2640
+ppara,Peroxisome proliferator-activated receptor alpha,CHEMBL239,Nuclear Receptor,2p54,2566,2365,2559,2341,40,1600
+ppard,Peroxisome proliferator-activated receptor delta,CHEMBL3979,Nuclear Receptor,2znp,1698,2055,1689,2038,35,1400
+pparg,Peroxisome proliferator-activated receptor gamma,CHEMBL235,Nuclear Receptor,2gtk,3990,3996,3979,3971,73,2920
+prgr,Progesterone receptor,CHEMBL208,Nuclear Receptor,3kba,1877,2743,1874,2737,55,2200
+ptn1,Protein-tyrosine phosphatase 1B,CHEMBL335,Other Enzymes,2azr,2377,3377,2375,3352,64,2560
+pygm,Muscle glycogen phosphorylase,CHEMBL4696,Other Enzymes,1c8k,149,687,148,685,10,400
+pyrd,Dihydroorotate dehydrogenase,CHEMBL1966,Other Enzymes,1d3g,1093,1084,1089,1084,25,1000
+rock1,Rho-associated protein kinase 1,CHEMBL3231,Kinase,2etr,1667,2022,1649,2010,44,1760
+rxra,Retinoid X receptor alpha,CHEMBL2061,Nuclear Receptor,1mv9,610,1066,609,1063,20,800
+scn5a,Sodium channel protein type V alpha subunit,CHEMBL1980,Ion channel,6lqa,766,2065,764,2061,43,1720
+src,Tyrosine-protein kinase SRC,CHEMBL267,Kinase,3el8,3011,4570,2992,4529,98,3920
+tgfr1,TGF-beta receptor type I,CHEMBL4439,Kinase,3hmm,1129,1030,1127,1028,22,880
+thb,Thyroid hormone receptor beta-1,CHEMBL1947,Nuclear Receptor,1q4x,574,5734,574,5709,20,800
+thrb,Thrombin,CHEMBL204,Protease,1ype,4661,5339,4434,5256,104,4160
+trpa1,Transient receptor potential cation channel subfamily A member 1,CHEMBL6007,Ion channel,6x2j,632,463,631,463,10,400
+try1,Trypsin I,CHEMBL209,Protease,2ayw,1223,817,1165,797,16,640
+tysy,Thymidylate synthase,CHEMBL1952,Other Enzymes,1syn,507,505,505,503,10,400
+urok,Urokinase-type plasminogen activator,CHEMBL3286,Protease,1sqt,856,868,840,848,17,680
+vgfr2,Vascular endothelial growth factor receptor 2,CHEMBL279,Kinase,2p2i,8825,6280,8751,6214,133,5320
+wee1,Serine/threonine-protein kinase WEE1,CHEMBL5491,Kinase,3biz,541,627,541,624,12,480

topu-lbvs-full/tgfr1/CHEMBL4439_topUnbiased.csv

@@ -0,0 +1,903 @@
+smiles,ID,is_active
+C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,CHEMBL31965,1
+CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(N=[N+]=[N-])cc3)c2)CC1,CHEMBL3701803,1
+CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(CN2CCCCC2)cc1,CHEMBL1272021,1
+CCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1,CHEMBL594371,1
+CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(CO)c(OC)c2)cn1,CHEMBL5427025,1
+CNc1nc2c(-c3ccnc(OC)c3)cnn2cc1C,CHEMBL4779579,1
+COC(=O)Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1,CHEMBL584928,1
+COc1cc(-c2cncc(-c3ccc(C4CCN(C)CC4)cc3)c2C)cc(OC)c1OC,CHEMBL4633241,1
+COc1cc2nccc(Oc3ccc(C)cc3C(=O)c3ccccc3)c2cc1OC,CHEMBL482729,1
+COc1cccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1,CHEMBL3341948,1
+C[C@@H]1CCCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1,CHEMBL1765730,1
+Cc1cccc(-c2nc(NCc3cccc(F)c3)sc2-c2ccc3ncnn3c2)n1,CHEMBL2087966,1
+Cc1cccc(-c2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)n1,CHEMBL5432238,1
+Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nsnc3c2)n1,CHEMBL4474331,1
+Cc1csc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1,CHEMBL541777,1
+Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,CHEMBL482967,1
+NC(=O)c1c(-c2ccc3scnc3c2)nn2c1NCCC2,CHEMBL4558980,1
+NS(=O)(=O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccc1F,CHEMBL4646566,1
+O=C(CCO)N[C@@H](CO)C(=O)O,CHEMBL5273556,1
+O=C(NC1CCOCC1)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1,CHEMBL202887,1
+O=C(O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,CHEMBL6252,1
+c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)cc1,CHEMBL126676,1
+C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,CHEMBL598797,0
+C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,CHEMBL553,0
+C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,CHEMBL2087361,0
+C(=C/c1ccccc1)\C[N+]12CN3CN(CN(C3)C1)C2,CHEMBL4446405,0
+C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O,CHEMBL5268484,0
+C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O,CHEMBL5270178,0
+C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O,CHEMBL5282240,0
+C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2,CHEMBL2035187,0
+C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1,CHEMBL3545154,0
+C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,CHEMBL1873475,0
+C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,CHEMBL3991931,0
+C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C,CHEMBL4091991,0
+C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,CHEMBL3353410,0
+C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1,CHEMBL2138625,0
+C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1,CHEMBL3969370,0
+C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4C)ccn3)cc2)c1,CHEMBL4082278,0
+C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1,CHEMBL3545308,0
+C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,CHEMBL411907,0
+C=CCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl,CHEMBL4568120,0
+C=CS(=O)(=O)Nc1ccc(Cc2ccc3ccccc3c2)cc1,CHEMBL4459587,0
+CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1,CHEMBL203644,0
+CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1,CHEMBL3617968,0
+CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1,CHEMBL2170610,0
+CC(=O)N1CCC(c2ccc(C(=O)NC3=NCCN3)cc2C(F)(F)F)CC1,CHEMBL4540759,0
+CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1,CHEMBL4278882,0
+CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C5CCOCC5)c34)CC2)CC1,CHEMBL4290222,0
+CC(=O)N1CCN(c2cc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)ccn2)CC1,CHEMBL1163565,0
+CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12,CHEMBL1983111,0
+CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,CHEMBL2103875,0
+CC(=O)Nc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1,CHEMBL3701795,0
+CC(=O)Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1,CHEMBL1822054,0
+CC(=O)O/N=C1C(=C2\C(=O)Nc3cc(Br)ccc32)\Nc2ccccc2\1,CHEMBL2218941,0
+CC(=O)c1c(-c2ccncc2)[nH]c(-c2ccncc2)c1C,CHEMBL526901,0
+CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,CHEMBL189963,0
+CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O,CHEMBL4578164,0
+CC(=O)c1ccc(N2CCOCC2)cc1O,CHEMBL1317546,0
+CC(=O)c1cccc(-c2cnc3ccc(NCC4CC4)nn23)c1,CHEMBL200528,0
+CC(C)(C(=O)O)N1CCC(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)CC1,CHEMBL4636813,0
+CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1,CHEMBL2205766,0
+CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)c2)CC1,CHEMBL3701801,0
+CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(O)cc3)c2)CC1,CHEMBL3701802,0
+CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)CC1,CHEMBL3701790,0
+CC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1,CHEMBL1765746,0
+CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1,CHEMBL1765748,0
+CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1,CHEMBL1765747,0
+CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O,CHEMBL2218926,0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,CHEMBL576982,0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1,CHEMBL4793380,0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1,CHEMBL166031,0
+CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1,CHEMBL296468,0
+CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1,CHEMBL21156,0
+CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21,CHEMBL573578,0
+CC(C)(O)C(=O)N1CCC(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)CC1,CHEMBL4632394,0
+CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,CHEMBL1614725,0
+CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O,CHEMBL4475494,0
+CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1,CHEMBL3582478,0
+CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1,CHEMBL4518342,0
+CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,CHEMBL1230607,0
+CC(C)CN(C(=O)c1cccnc1)c1c2ccccc2c(=O)n2c1[nH]c1ccccc12,CHEMBL4247704,0
+CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1,CHEMBL596674,0
+CC(C)N1C(=O)C(NCCCN(C)C)=C(c2cn(C)c3ccccc23)C1=O,CHEMBL4533018,0
+CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,CHEMBL3590106,0
+CC(C)Nc1sc(C(=O)c2ccc(Cl)s2)c(N)c1C#N,CHEMBL4563315,0
+CC(C)Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1,CHEMBL2385597,0
+CC(C)[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1,CHEMBL1765729,0
+CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,CHEMBL286721,0
+CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1,CHEMBL23327,0
+CC(C)c1cccc(-c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1,CHEMBL477866,0
+CC(C)c1cccc(-c2[nH]c(Cc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1,CHEMBL515486,0
+CC(C)c1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1,CHEMBL595351,0
+CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12,CHEMBL258721,0
+CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21,CHEMBL311228,0
+CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21,CHEMBL83980,0
+CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21,CHEMBL3719135,0
+CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1,CHEMBL4283638,0
+CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,CHEMBL572881,0
+CC1(C)Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ccc34)c2CO1,CHEMBL5435963,0
+CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3cn[nH]c3)nc21,CHEMBL3758502,0
+CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)N,CHEMBL4096145,0
+CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,CHEMBL2105728,0
+CC1(N)CCN(c2ncc(C(=O)Nc3cccnc3)c(N)n2)CC1,CHEMBL5440998,0
+CC1=C(C#N)C(c2ccc3c(c2)c(NC(=O)c2ccccc2C)nn3C)C(C#N)=C(C)N1,CHEMBL4630642,0
+CC1=C(C#N)[C@@H](c2ccc3[nH]nc(C)c3c2)C(C#N)=C(c2ccc(Cl)cc2)N1,CHEMBL4522773,0
+CC1=C(C(=O)N2CCN(C)CC2)C(C)=C(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)C1,CHEMBL2218936,0
+CC1CN(c2ccc(Nc3nnc(N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)c4ccccc34)cc2)CCO1,CHEMBL4856263,0
+CC1COCCN1c1ccc(Nc2nnc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c3ccccc23)cc1,CHEMBL4874645,0
+CCC(=N\O)/C(C)=C/c1ccc(F)c(C)c1,CHEMBL3701197,0
+CCC(=N\O)/C(C)=C/c1ccc(F)cc1,CHEMBL3697701,0
+CCC(=O)N[C@@H]1CC[C@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1,CHEMBL1834199,0
+CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1,CHEMBL1834184,0
+CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1,CHEMBL4206831,0
+CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,CHEMBL188762,0
+CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12,CHEMBL4522930,0
+CCCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1,CHEMBL266325,0
+CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC,CHEMBL4513786,0
+CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC,CHEMBL111612,0
+CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12,CHEMBL75680,0
+CCCCc1cccc(-c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1,CHEMBL514539,0
+CCCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1,CHEMBL4533479,0
+CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,CHEMBL1229517,0
+CCCc1cccc(-c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1,CHEMBL477454,0
+CCCc1cccc(-c2[nH]c(Cc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1,CHEMBL477661,0
+CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCCCC1)c1ccccc1,CHEMBL1272126,0
+CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCN(C)CC1)c1ccccc1,CHEMBL1272077,0
+CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,CHEMBL1802728,0
+CCN(CC)CCCCN1c2ccccc2Oc2ccc(Cl)cc21,CHEMBL1398474,0
+CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1,CHEMBL189584,0
+CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C,CHEMBL13485,0
+CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O,CHEMBL415049,0
+CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,CHEMBL215152,0
+CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21,CHEMBL408982,0
+CCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc1)C2,CHEMBL4545456,0
+CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1,CHEMBL587723,0
+CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1,CHEMBL1171523,0
+CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1,CHEMBL1170139,0
+CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,CHEMBL3301610,0
+CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1,CHEMBL3699142,0
+CCNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1,CHEMBL2070615,0
+CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC(N)=O)c4)ccc32)cc1OC,CHEMBL5419476,0
+CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc1OC,CHEMBL5420455,0
+CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C,CHEMBL86943,0
+CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1,CHEMBL1939876,0
+CCOC(=O)c1sc(-c2ccncc2)nc1O,CHEMBL3261228,0
+CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O,CHEMBL4516982,0
+CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,CHEMBL607707,0
+CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,CHEMBL180022,0
+CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC,CHEMBL35820,0
+CCOc1ccc2nc(-c3sc(N)nc3-c3ccccn3)ccc2n1,CHEMBL360613,0
+CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N,CHEMBL210618,0
+CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12,CHEMBL4794578,0
+CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,CHEMBL2105759,0
+CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1,CHEMBL3991929,0
+CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2,CHEMBL514409,0
+CCS(=O)(=O)Nc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1,CHEMBL594409,0
+CCS(=O)(=O)c1cc2cc(C[C@@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1,CHEMBL4531220,0
+CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1,CHEMBL3358954,0
+CCSc1cc(-c2c(-c3ccccn3)nn3c2CCC3)c2ccccc2n1,CHEMBL259169,0
+CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O,CHEMBL4802045,0
+CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccn(C)n1,CHEMBL2402081,0
+CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,CHEMBL513909,0
+CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C,CHEMBL1233528,0
+CC[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1,CHEMBL1765728,0
+CC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1,CHEMBL1765744,0
+CC[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1,CHEMBL1765742,0
+CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,CHEMBL4081711,0
+CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,CHEMBL14762,0
+CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,CHEMBL2216870,0
+CCc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1cc(OC)c(OC)c(OC)c1,CHEMBL4641897,0
+CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,CHEMBL1738797,0
+CCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1,CHEMBL2333445,0
+CCc1cccc(-c2[nH]c(Cc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1,CHEMBL514542,0
+CCc1cccc(-c2sc(NCc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1,CHEMBL257843,0
+CCc1cccc(-c2sc(NCc3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1,CHEMBL270600,0
+CCc1cccc(-c2sc(NCc3ccc(C(N)=O)cc3)nc2-c2ccc3nccnc3c2)n1,CHEMBL257950,0
+CCc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1,CHEMBL404157,0
+CCc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1,CHEMBL271244,0
+CCc1cccc(-c2sc(NCc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1,CHEMBL255986,0
+CCc1cccc(-c2sc(NCc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1,CHEMBL257954,0
+CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12,CHEMBL4580220,0
+CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12,CHEMBL2103840,0
+CCc1nc(-c2ccc(OC)cc2)[nH]c1-c1ccncc1,CHEMBL278724,0
+CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21,CHEMBL3545366,0
+CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,CHEMBL3545215,0
+CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC(C)(C)C)c(OC)c2)cn1,CHEMBL5400669,0
+CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21,CHEMBL367625,0
+CN(C)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CC3)no2)cn1,CHEMBL4560241,0
+CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1,CHEMBL3417525,0
+CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,CHEMBL3545110,0
+CN(C)C(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1,CHEMBL2348350,0
+CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,CHEMBL1173655,0
+CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,CHEMBL5086595,0
+CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,CHEMBL7463,0
+CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1,CHEMBL521179,0
+CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1,CHEMBL477989,0
+CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,CHEMBL91829,0
+CN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F,CHEMBL3798256,0
+CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2,CHEMBL605003,0
+CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@H](C(N)=O)CC4)c23)CC1,CHEMBL4279192,0
+CN(C)c1ccc(-c2cc3ncccc3c(NCCCCN)n2)cc1,CHEMBL282342,0
+CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1,CHEMBL328710,0
+CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1,CHEMBL4438748,0
+CN(C)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1,CHEMBL3701800,0
+CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl,CHEMBL4538591,0
+CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,CHEMBL1822792,0
+CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12,CHEMBL28324,0
+CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1,CHEMBL1643772,0
+CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,CHEMBL561132,0
+CN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O,CHEMBL4518706,0
+CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,CHEMBL1084546,0
+CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21,CHEMBL607535,0
+CN1C(=O)[C@@H](NC(=O)c2n[nH]c3ncc(C(F)(F)C(F)(F)F)cc23)COc2ccccc21,CHEMBL4785812,0
+CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1,CHEMBL1944698,0
+CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,CHEMBL1952329,0
+CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1,CHEMBL3402762,0
+CN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1,CHEMBL4878072,0
+CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1,CHEMBL3039525,0
+CN1CCN(c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)CC1,CHEMBL1829508,0
+CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1,CHEMBL1164265,0
+CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1,CHEMBL1164180,0
+CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)cn2)CC1,CHEMBL1164181,0
+CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(F)ccc3F)CCN4)cn2)CC1,CHEMBL1165499,0
+CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,CHEMBL1983268,0
+CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,CHEMBL522892,0
+CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1,CHEMBL4445670,0
+CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,CHEMBL565612,0
+CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,CHEMBL3991935,0
+CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,CHEMBL428690,0
+CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3c(c2)OCCO3)C1,CHEMBL4574669,0
+CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,CHEMBL2408045,0
+CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,CHEMBL601661,0
+CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O,CHEMBL4282264,0
+CNC(=O)Nc1ccc2c(c1)[C@@]1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O,CHEMBL4536197,0
+CNC(=O)Nc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1,CHEMBL593458,0
+CNC(=O)[C@@H]1CC[C@@H](n2c(-c3ccc4cnccc4c3)nc3ccc(C(=O)NCc4cccc(C(N)=O)c4)cc32)C1,CHEMBL5404269,0
+CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12,CHEMBL464552,0
+CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1,CHEMBL2079588,0
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,CHEMBL1946170,0
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,CHEMBL1336,0
+CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,CHEMBL3188267,0
+CNC(=O)c1ccc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc1OC,CHEMBL4437768,0
+CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,CHEMBL1088751,0
+CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,CHEMBL3137331,0
+CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1,CHEMBL3775576,0
+CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1,CHEMBL2336325,0
+CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12,CHEMBL2220486,0
+CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,CHEMBL1289926,0
+CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2,CHEMBL564829,0
+CNCCN(C)Cc1cncc(-c2ccc(NS(=O)(=O)C3CC3)cc2)c1,CHEMBL5431366,0
+CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1,CHEMBL4535474,0
+CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1,CHEMBL4520788,0
+CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F,CHEMBL3264002,0
+CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)c(OC)cc23)c1,CHEMBL3815093,0
+CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O,CHEMBL574737,0
+CNc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(C)c2)ncn1,CHEMBL4060295,0
+CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,CHEMBL53753,0
+CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)OC[C@H]2C)n1,CHEMBL1765743,0
+CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1,CHEMBL1765738,0
+CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1,CHEMBL1765750,0
+CNc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1cc(OC)c(OC)c(OC)c1,CHEMBL3341954,0
+COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,CHEMBL483321,0
+COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1,CHEMBL3545083,0
+COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4N(C)S(C)(=O)=O)n3)c(OC)cc2CC1,CHEMBL1796257,0
+COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)c(OC)cc2CC1,CHEMBL1796254,0
+COCCNC(=O)c1ccc2c(c1)nc(-c1cnc(-c3ccc(Cl)cc3)[nH]1)n2CCOC,CHEMBL3628628,0
+COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1,CHEMBL4281048,0
+COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2,CHEMBL2204538,0
+COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1,CHEMBL3991934,0
+COCc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)ccc1C(N)=O,CHEMBL4440071,0
+COCc1cc(C)nc2sc(C(N)=O)c(N)c12,CHEMBL4780986,0
+CO[C@@H](C)c1c(Nc2ccc([C@@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12,CHEMBL4584981,0
+CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12,CHEMBL4568735,0
+CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,CHEMBL608533,0
+CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O,CHEMBL1240703,0
+CO[C@H]1[C@@H](OC)C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C/[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O,CHEMBL479533,0
+COc1c(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)csc1C(N)=O,CHEMBL4456061,0
+COc1c(C(N)=O)csc1-c1cncc(-c2ccc(N3CCNCC3)cc2)c1C,CHEMBL4538285,0
+COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C,CHEMBL608154,0
+COc1cc(-c2c(-c3ccccn3)nn3c2CCC3)c2ccccc2n1,CHEMBL409515,0
+COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2Cl)cc(OC)c1OC,CHEMBL3341788,0
+COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N(C)C)cc(OC)c1OC,CHEMBL3341955,0
+COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1C,CHEMBL3341953,0
+COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2OC)cc(OC)c1OC,CHEMBL3341790,0
+COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,CHEMBL3609749,0
+COc1cc(-c2cncc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)cc3)c2C)cc(OC)c1OC,CHEMBL4641207,0
+COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1,CHEMBL5303363,0
+COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C(F)(F)F)cc(OC)c1OC,CHEMBL4635902,0
+COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)ccc1C(=O)N(C)C,CHEMBL4460268,0
+COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)sc1C(N)=O,CHEMBL4552750,0
+COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2OC)cc(OC)c1OC,CHEMBL4633535,0
+COc1cc(-n2cnc3cc(Br)ccc32)ccc1C(N)=O,CHEMBL5417490,0
+COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1,CHEMBL3184679,0
+COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1,CHEMBL1236682,0
+COc1cc(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC,CHEMBL4462395,0
+COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1,CHEMBL4867931,0
+COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,CHEMBL288441,0
+COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1,CHEMBL5076478,0
+COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,CHEMBL483158,0
+COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1,CHEMBL1241855,0
+COc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1,CHEMBL404941,0
+COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl,CHEMBL4092508,0
+COc1cc(OC)cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2)c1,CHEMBL3341795,0
+COc1cc(OC)cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)c1,CHEMBL4637817,0
+COc1cc(OC)cc(-c2nn(CCCCCN3CCN(C(=O)/C=C/C(F)(F)F)CC3)c3ncnc(N)c23)c1,CHEMBL5088737,0
+COc1cc(OC)cc(-c2nnn(-c3cccc(C)n3)c2-c2ccc3nccnc3c2)c1,CHEMBL2324830,0
+COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1,CHEMBL1908396,0
+COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC,CHEMBL283120,0
+COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1,CHEMBL24828,0
+COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,CHEMBL124660,0
+COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1,CHEMBL595143,0
+COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1,CHEMBL604483,0
+COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,CHEMBL1230609,0
+COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2,CHEMBL120077,0
+COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC,CHEMBL4870304,0
+COc1cc2ncc(-c3ccccc3)nc2cc1OC,CHEMBL71191,0
+COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,CHEMBL2105717,0
+COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,CHEMBL1289494,0
+COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)c2cc1OC,CHEMBL2218930,0
+COc1cc2nccc(Oc3ccccc3C(=O)c3ccccc3)c2cc1OC,CHEMBL482728,0
+COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC,CHEMBL102346,0
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,CHEMBL2110732,0
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,CHEMBL939,0
+COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2cc1OC,CHEMBL382590,0
+COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC,CHEMBL473773,0
+COc1cc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2cc1OC,CHEMBL563845,0
+COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC,CHEMBL7917,0
+COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC,CHEMBL2029988,0
+COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3,CHEMBL3109738,0
+COc1ccc(-c2cc(-c3ccc(C#N)cc3)nn2-c2ccccc2F)cc1OC,CHEMBL549929,0
+COc1ccc(-c2cc(-c3ccc(C#N)cc3)nn2-c2ccccn2)cc1OC,CHEMBL559420,0
+COc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)nn2-c2ccccc2F)cc1OC,CHEMBL559618,0
+COc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)nn2-c2ccccn2)cc1OC,CHEMBL549928,0
+COc1ccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc1,CHEMBL3341950,0
+COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1,CHEMBL1234354,0
+COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1,CHEMBL4080797,0
+COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO,CHEMBL1801204,0
+COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,CHEMBL3218578,0
+COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1,CHEMBL502351,0
+COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1,CHEMBL511563,0
+COc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1,CHEMBL92461,0
+COc1ccc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)cc1,CHEMBL2385600,0
+COc1ccc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc1C(N)=O,CHEMBL4535685,0
+COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1,CHEMBL3261517,0
+COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)(C)C)c4)cnc3[nH]2)cc1,CHEMBL3125726,0
+COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)C)c4)cnc3[nH]2)cc1,CHEMBL3125727,0
+COc1ccc(-c2nc3cc(-c4csc(C(=O)NCCC(C)C)c4)cnc3[nH]2)cc1,CHEMBL3125728,0
+COc1ccc(-c2nnn(-c3cccc(C)n3)c2-c2ccc3nccnc3c2)cc1,CHEMBL2324834,0
+COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1,CHEMBL1957085,0
+COc1ccc(-n2cc(-c3ccc(C#N)cc3)nc2-c2cccc(C)n2)cc1F,CHEMBL562348,0
+COc1ccc(-n2cc(-c3ccc(C(N)=O)cc3)nc2-c2cccc(C)n2)cc1F,CHEMBL551686,0
+COc1ccc(-n2cc(C(C)(C)C)nc2-c2cccc(C)n2)cc1F,CHEMBL558208,0
+COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC,CHEMBL210833,0
+COc1ccc(C=C(C#N)C#N)cc1,CHEMBL77456,0
+COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,CHEMBL259850,0
+COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1,CHEMBL80713,0
+COc1ccc(CNc2nccc(-c3[nH]c(Cc4cccc(C#N)c4)nc3-c3ccc(F)cc3)n2)cc1,CHEMBL480940,0
+COc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)ncn3Cc3cccc(C#N)c3)n2)cc1,CHEMBL482129,0
+COc1ccc(CNc2nccc(-c3ncn(Cc4cccc(C#N)c4)c3-c3ccc(F)cc3)n2)cc1,CHEMBL492848,0
+COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,CHEMBL261849,0
+COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12,CHEMBL439259,0
+COc1ccc(N2C(=O)COc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1,CHEMBL4528675,0
+COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2,CHEMBL1094408,0
+COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1,CHEMBL3701791,0
+COc1ccc(Nc2nc(-c3cccc(C)n3)nc3ccccc23)cc1,CHEMBL5431869,0
+COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12,CHEMBL1331734,0
+COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1,CHEMBL3991927,0
+COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,CHEMBL155333,0
+COc1ccc2c(Nc3ccncc3)nc(-c3cccc(C)n3)nc2c1,CHEMBL5412758,0
+COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1,CHEMBL496102,0
+COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,CHEMBL258805,0
+COc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1,CHEMBL4093612,0
+COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1,CHEMBL4066040,0
+COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C,CHEMBL261491,0
+COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC,CHEMBL13045,0
+COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,CHEMBL3286797,0
+COc1ccc2nc(-c3cccc(C)n3)nc(Nc3ccncc3)c2c1,CHEMBL533886,0
+COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,CHEMBL35482,0
+COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1,CHEMBL3337894,0
+COc1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1,CHEMBL3701792,0
+COc1ccccc1-c1cc(-c2c[nH]nc2-c2ccccn2)ccn1,CHEMBL1829510,0
+COc1ccccc1-c1nc(N)sc1-c1ccnc2ccccc12,CHEMBL185237,0
+COc1ccccc1-c1nnn(-c2cccc(C)n2)c1-c1ccc2nccnc2c1,CHEMBL2324833,0
+COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12,CHEMBL566515,0
+COc1ccccc1-n1nc(-c2ccc(C(N)=O)cc2)cc1-c1ccc(F)cc1,CHEMBL563823,0
+COc1ccccc1-n1nc(-c2ccc(C(N)=O)cc2)cc1-c1ccc2c(c1)OCO2,CHEMBL560945,0
+COc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1,CHEMBL3701793,0
+COc1ccnc2ccc(-c3cn(CC(=O)Nc4cccc(C#N)c4)nc3-c3cccc(C)n3)cc12,CHEMBL1766443,0
+COc1ccnc2ccc(-c3cn(CC(=O)Nc4ccccc4)nc3-c3cccc(C)n3)cc12,CHEMBL1766442,0
+COc1ccnc2ccc(-c3cn(CCC(=O)Nc4cccc(C#N)c4)nc3-c3cccc(C)n3)cc12,CHEMBL1766452,0
+COc1ccnc2ccc(-c3cnn(CC(=O)Nc4cccc(C#N)c4)c3-c3cccc(C)n3)cc12,CHEMBL1766448,0
+COc1ccnc2ccc(-c3cnn(CC(=O)Nc4ccccc4)c3-c3cccc(C)n3)cc12,CHEMBL1766447,0
+COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)C(=O)C1,CHEMBL5422418,0
+COc1cncc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1,CHEMBL5429872,0
+COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,CHEMBL1236962,0
+COc1nccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc(F)cc2)n1,CHEMBL480787,0
+COc1nccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc(F)cc2)n1,CHEMBL479987,0
+COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C#N)cc2)n1,CHEMBL481513,0
+COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C(N)=O)cc2)n1,CHEMBL480933,0
+COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C#N)c2)n1,CHEMBL481338,0
+COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C(N)=O)c2)n1,CHEMBL480944,0
+COc1nccc(-c2ncn(Cc3ccc(C#N)cc3)c2-c2ccc(F)cc2)n1,CHEMBL493686,0
+COc1nccc(-c2ncn(Cc3ccc(C(N)=O)cc3)c2-c2ccc(F)cc2)n1,CHEMBL481764,0
+COc1nccc(-c2ncn(Cc3cccc(C(N)=O)c3)c2-c2ccc(F)cc2)n1,CHEMBL481757,0
+CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1,CHEMBL4591082,0
+CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,CHEMBL521851,0
+CS(=O)(=O)NCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1,CHEMBL4539555,0
+CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1,CHEMBL4456123,0
+CS(=O)(=O)c1ccc(-c2c(-c3ccccn3)nn3c2CCC3)cc1,CHEMBL566256,0
+CS(=O)(=O)c1ccc(-n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)cc1,CHEMBL4207014,0
+CSc1cccnc1N1CCN(Cc2nc3ccccc3[nH]2)CC1,CHEMBL4630641,0
+C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1,CHEMBL559147,0
+C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,CHEMBL571948,0
+C[C@@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccc1,CHEMBL4538174,0
+C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,CHEMBL3348923,0
+C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,CHEMBL3408248,0
+C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl,CHEMBL2376648,0
+C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21,CHEMBL3334567,0
+C[C@@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N,CHEMBL3797887,0
+C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c21,CHEMBL4472294,0
+C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,CHEMBL221959,0
+C[C@@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1,CHEMBL1765737,0
+C[C@@H]1CC[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1,CHEMBL1765739,0
+C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1,CHEMBL1765749,0
+C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,CHEMBL514201,0
+C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1,CHEMBL4098877,0
+C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1,CHEMBL2103842,0
+C[C@@H]1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1,CHEMBL1614773,0
+C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1,CHEMBL1765741,0
+C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1,CHEMBL1765751,0
+C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1,CHEMBL1614777,0
+C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,CHEMBL3651966,0
+C[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C(=O)NC3(c4nc(C5CCC5)no4)CC3)n21,CHEMBL4577237,0
+C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccn1,CHEMBL4557026,0
+C[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ccccn2)CC1,CHEMBL4530740,0
+C[C@H](Nc1nccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc(F)cc2)n1)c1ccccc1,CHEMBL481761,0
+C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C(N)=O)cc2)n1)c1ccccc1,CHEMBL480945,0
+C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C(N)=O)c2)n1)c1ccccc1,CHEMBL481354,0
+C[C@H](Nc1nccc(-c2ncn(Cc3ccc(C(N)=O)cc3)c2-c2ccc(F)cc2)n1)c1ccccc1,CHEMBL481917,0
+C[C@H](Nc1nccc(-c2ncn(Cc3cccc(C(N)=O)c3)c2-c2ccc(F)cc2)n1)c1ccccc1,CHEMBL480936,0
+C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1,CHEMBL4594444,0
+C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1,CHEMBL3577885,0
+C[C@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N,CHEMBL3799292,0
+C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1,CHEMBL4537673,0
+C[C@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1,CHEMBL1765736,0
+C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1,CHEMBL1614776,0
+C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12,CHEMBL3426621,0
+C[C@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1,CHEMBL1765727,0
+C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1,CHEMBL1091644,0
+Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1,CHEMBL1721885,0
+Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O,CHEMBL274654,0
+Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1,CHEMBL3746293,0
+Cc1c(-c2ccc(C(N)=O)cc2)cncc1-c1ccc(N2CCNCC2)cc1,CHEMBL4572458,0
+Cc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1ccc(C(N)=O)c(F)c1,CHEMBL4571351,0
+Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(cc2c1N)C(=O)CC3,CHEMBL3771285,0
+Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,CHEMBL3188551,0
+Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,CHEMBL1088752,0
+Cc1c(F)ccc2c(Nc3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnnc12,CHEMBL5198869,0
+Cc1c(F)ccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)cnnc12,CHEMBL5192220,0
+Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,CHEMBL4448899,0
+Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1,CHEMBL4552180,0
+Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,CHEMBL1971943,0
+Cc1cc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)ccn1,CHEMBL593012,0
+Cc1cc(-c2nc(Nc3ccncc3)c3ccccc3n2)cs1,CHEMBL5404742,0
+Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O,CHEMBL4082756,0
+Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O,CHEMBL3182621,0
+Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1,CHEMBL2180604,0
+Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,CHEMBL276711,0
+Cc1cc(C)c(CNc2nc(Cl)nc3c2ncn3C2CCCC2)c(=O)[nH]1,CHEMBL4557538,0
+Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,CHEMBL3916717,0
+Cc1cc(F)cc2c(Nc3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnnc12,CHEMBL5178068,0
+Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1,CHEMBL359482,0
+Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1,CHEMBL1231124,0
+Cc1cc(Nc2nccc(C)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1,CHEMBL3685796,0
+Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,CHEMBL2165191,0
+Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,CHEMBL377300,0
+Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1,CHEMBL270995,0
+Cc1cc2ncc(-c3ccccc3)nc2cc1C,CHEMBL7724,0
+Cc1ccc(-c2cc(C(=O)Nc3ccnc(Cl)c3)nn2-c2ccc3ccccc3n2)cc1,CHEMBL3338802,0
+Cc1ccc(-c2nc(N)sc2-c2ccnc3ccccc23)nc1,CHEMBL359611,0
+Cc1ccc(-c2nnn(-c3cccc(C)n3)c2-c2ccc3nccnc3c2)cc1,CHEMBL2325039,0
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,CHEMBL103667,0
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,CHEMBL478649,0
+Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,CHEMBL1171837,0
+Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,CHEMBL223360,0
+Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1,CHEMBL1908391,0
+Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,CHEMBL941,0
+Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,CHEMBL206834,0
+Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1,CHEMBL290904,0
+Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1,CHEMBL249097,0
+Cc1ccc(S(=O)(=O)/C=C/C#N)cc1,CHEMBL403183,0
+Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1,CHEMBL3218575,0
+Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1,CHEMBL249697,0
+Cc1cccc(-c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1,CHEMBL514700,0
+Cc1cccc(-c2[nH]c(Cc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1,CHEMBL477451,0
+Cc1cccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccnc3ccccc23)n1,CHEMBL1171943,0
+Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccnc3ccccc23)n1,CHEMBL1171212,0
+Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3c(cnn3S(C)(=O)=O)c2)n1,CHEMBL5285394,0
+Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]ccc3c2)n1,CHEMBL5290105,0
+Cc1cccc(-c2c(-c3cc4cnccc4s3)cnn2CC(=O)Nc2cccc(F)c2)n1,CHEMBL4450974,0
+Cc1cccc(-c2c(-c3cc4cnccc4s3)cnn2CC(=O)Nc2ccccc2)n1,CHEMBL4556543,0
+Cc1cccc(-c2c(-c3cc4cnccc4s3)cnn2CC(=O)Nc2ccccc2F)n1,CHEMBL4447273,0
+Cc1cccc(-c2c(-c3ccc4nc(C)c(C)nc4c3)cnn2CC(=O)Nc2ccccc2)n1,CHEMBL1824435,0
+Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1,CHEMBL1766446,0
+Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2CC(=O)Nc2cccc(C(N)=O)c2)n1,CHEMBL1766449,0
+Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2CC(=O)Nc2ccccc2)n1,CHEMBL1766445,0
+Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2Cc2cccc(C(N)=O)c2)n1,CHEMBL1165405,0
+Cc1cccc(-c2c(-c3ccc4ncccc4n3)cnn2Cc2cccc(C#N)c2)n1,CHEMBL1165055,0
+Cc1cccc(-c2c(-c3ccc4ncccc4n3)cnn2Cc2cccc(C(N)=O)c2)n1,CHEMBL1164023,0
+Cc1cccc(-c2c(-c3ccc4nsnc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1,CHEMBL4522374,0
+Cc1cccc(-c2c(-c3ccc4nsnc4c3)cnn2CC(=O)Nc2cccc(F)c2)n1,CHEMBL4453089,0
+Cc1cccc(-c2c(-c3ccc4nsnc4c3)cnn2CC(=O)Nc2ccccc2)n1,CHEMBL4518531,0
+Cc1cccc(-c2c(-c3ccc4nsnc4c3)cnn2CC(=O)Nc2ccccc2F)n1,CHEMBL4546065,0
+Cc1cccc(-c2c(-c3ccnc(-c4ccccc4)c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1,CHEMBL4645318,0
+Cc1cccc(-c2c(-c3ccnc(-c4ccccc4)c3)cnn2CC(=O)Nc2cccc(F)c2)n1,CHEMBL4648311,0
+Cc1cccc(-c2c(-c3ccnc(-c4ccccc4)c3)cnn2CC(=O)Nc2ccccc2)n1,CHEMBL4639727,0
+Cc1cccc(-c2c(-c3ccnc(-c4ccccc4)c3)cnn2CC(=O)Nc2ccccc2F)n1,CHEMBL4636902,0
+Cc1cccc(-c2c(-c3ccnc4ccccc34)cnn2CC(=O)Nc2cccc(C#N)c2)n1,CHEMBL4644172,0
+Cc1cccc(-c2c(-c3ccnc4ccccc34)cnn2CC(=O)Nc2cccc(F)c2)n1,CHEMBL4638814,0
+Cc1cccc(-c2c(-c3ccnc4ccccc34)cnn2CC(=O)Nc2ccccc2F)n1,CHEMBL4637339,0
+Cc1cccc(-c2cc3ccccc3c(Nc3ccncc3)n2)n1,CHEMBL5434949,0
+Cc1cccc(-c2nc(-c3ccc(C#N)cc3)cn2-c2ccc(F)cc2)n1,CHEMBL559262,0
+Cc1cccc(-c2nc(-c3ccc(C#N)cc3)cn2-c2ccc3c(c2)OCCO3)n1,CHEMBL561008,0
+Cc1cccc(-c2nc(-c3ccc(C#N)cc3)cn2-c2ccc3c(c2)OCO3)n1,CHEMBL560207,0
+Cc1cccc(-c2nc(-c3ccc(C(N)=O)cc3)cn2-c2ccc3c(c2)OCCO3)n1,CHEMBL562347,0
+Cc1cccc(-c2nc(-c3ccc(C(N)=O)cc3)cn2-c2ccc3c(c2)OCO3)n1,CHEMBL551623,0
+Cc1cccc(-c2nc(C(C)(C)C)cn2-c2ccc(F)cc2)n1,CHEMBL564982,0
+Cc1cccc(-c2nc(C(C)(C)C)cn2-c2ccc3c(c2)OCCO3)n1,CHEMBL564480,0
+Cc1cccc(-c2nc(C(C)(C)C)cn2-c2ccc3c(c2)OCO3)n1,CHEMBL564561,0
+Cc1cccc(-c2nc(CN)cn2-c2ccc3c(c2)OCO3)n1,CHEMBL2435038,0
+Cc1cccc(-c2nc(CNC(N)=O)cn2-c2ccc3c(c2)OCO3)n1,CHEMBL2435042,0
+Cc1cccc(-c2nc(N(C)c3ccc4ncsc4c3)c3ccccc3n2)n1,CHEMBL5406226,0
+Cc1cccc(-c2nc(N)sc2-c2ccc3ncccc3n2)c1,CHEMBL4209540,0
+Cc1cccc(-c2nc(Nc3ccc4c(c3)ncn4C)c3ccccc3n2)n1,CHEMBL5400594,0
+Cc1cccc(-c2nc(Nc3ccc4c(c3)nnn4C)c3ccccc3n2)n1,CHEMBL5398410,0
+Cc1cccc(-c2nc(Nc3ccc4ccsc4c3)c3ccccc3n2)n1,CHEMBL5432199,0
+Cc1cccc(-c2nc(Nc3ccc4nc(C)sc4c3)c3ccccc3n2)n1,CHEMBL5432948,0
+Cc1cccc(-c2nc(Nc3ccc4nn(C)cc4c3)c3ccccc3n2)n1,CHEMBL5403846,0
+Cc1cccc(-c2nc(Nc3ccc4nn(C)nc4c3)c3ccccc3n2)n1,CHEMBL5424624,0
+Cc1cccc(-c2nc(Nc3ccc4nnn(C)c4c3)c3ccccc3n2)n1,CHEMBL5433508,0
+Cc1cccc(-c2nc(Nc3ccc4occc4c3)c3ccccc3n2)n1,CHEMBL5415641,0
+Cc1cccc(-c2nc(Nc3ccc4scnc4c3)c3ccccc3n2)n1,CHEMBL5429572,0
+Cc1cccc(-c2nc(Nc3ccncc3)c3cc(O)ccc3n2)n1,CHEMBL5432872,0
+Cc1cccc(-c2nc(Nc3ccncc3)c3ccn(C)c3n2)n1,CHEMBL5408327,0
+Cc1cccc(-c2nc(Oc3ccc4ncsc4c3)c3ccccc3n2)n1,CHEMBL5426158,0
+Cc1cccc(-c2nc(Oc3ccc4scnc4c3)c3ccccc3n2)n1,CHEMBL5425571,0
+Cc1cccc(-c2nn(C(=S)Nc3ccc(C#N)cc3)cc2-c2ccc3ncccc3c2)n1,CHEMBL1172364,0
+Cc1cccc(-c2nn(C(=S)Nc3ccc(C#N)cc3)cc2-c2ccnc3ccccc23)n1,CHEMBL1172161,0
+Cc1cccc(-c2nn(C(=S)Nc3ccc(C(N)=O)cc3)cc2-c2ccc3ncccc3c2)n1,CHEMBL1171240,0
+Cc1cccc(-c2nn(C(=S)Nc3ccc(C(N)=O)cc3)cc2-c2ccnc3ccccc23)n1,CHEMBL1170205,0
+Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1,CHEMBL1172363,0
+Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccnc3ccccc23)n1,CHEMBL1172160,0
+Cc1cccc(-c2nn(C(=S)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3c2)n1,CHEMBL1172545,0
+Cc1cccc(-c2nn(C(=S)Nc3cccc(C(N)=O)c3)cc2-c2ccnc3ccccc23)n1,CHEMBL1172162,0
+Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1,CHEMBL1824433,0
+Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccnc(-c3ccccc3)c2)n1,CHEMBL4633712,0
+Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccnc3ccccc23)n1,CHEMBL4637341,0
+Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1,CHEMBL1824445,0
+Cc1cccc(-c2nn(CC(=O)Nc3cccc(F)c3)cc2-c2ccnc(-c3ccccc3)c2)n1,CHEMBL4648655,0
+Cc1cccc(-c2nn(CC(=O)Nc3cccc(F)c3)cc2-c2ccnc3ccccc23)n1,CHEMBL4642941,0
+Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccc3nc(C)c(C)nc3c2)n1,CHEMBL1824227,0
+Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccnc(-c3ccccc3)c2)n1,CHEMBL4645374,0
+Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1,CHEMBL4649828,0
+Cc1cccc(-c2nn(CC(=O)Nc3ccccc3F)cc2-c2ccnc(-c3ccccc3)c2)n1,CHEMBL4638055,0
+Cc1cccc(-c2nn(CC(=O)Nc3ccccc3F)cc2-c2ccnc3ccccc23)n1,CHEMBL4643959,0
+Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1,CHEMBL1824443,0
+Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3nc(C)c(C)nc3c2)n1,CHEMBL1824441,0
+Cc1cccc(-c2nn(CCC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1,CHEMBL1824439,0
+Cc1cccc(-c2nn(Cc3cccc(C#N)c3)cc2-c2ccnc3ccccc23)n1,CHEMBL1171765,0
+Cc1cccc(-c2sc(NCc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1,CHEMBL256487,0
+Cc1cccc(-c2sc(NCc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1,CHEMBL271728,0
+Cc1cccc(-c2sc(NCc3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1,CHEMBL438155,0
+Cc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1,CHEMBL257718,0
+Cc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1,CHEMBL411292,0
+Cc1cccc(-c2sc(NCc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1,CHEMBL255987,0
+Cc1cccc(-c2sc(NCc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1,CHEMBL403472,0
+Cc1cccc(-n2nc(-c3ccc(C#N)cc3)cc2-c2ccc3c(c2)OCO3)n1,CHEMBL549312,0
+Cc1cccc(-n2nc(-c3ccc(C(N)=O)cc3)cc2-c2ccc3c(c2)OCO3)n1,CHEMBL560347,0
+Cc1cccc(-n2nnc(-c3cc(F)cc(F)c3)c2-c2ccc3nccnc3c2)n1,CHEMBL2324835,0
+Cc1cccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccc3nccnc3c2)n1,CHEMBL2324832,0
+Cc1cccc(-n2nnc(-c3ccccc3)c2-c2ccc3nccnc3c2)n1,CHEMBL2324831,0
+Cc1cccc(-n2nnc(CCCCO)c2-c2ccc3nccnc3c2)n1,CHEMBL2324829,0
+Cc1cccc(C2NC(C(C)(C)C)=NC2c2ccc3nccnc3c2)n1,CHEMBL226632,0
+Cc1cccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)c1,CHEMBL4174988,0
+Cc1cccc2c(Nc3ccnc(Nc4cc(CN5CCNCC5)ccc4F)n3)cnnc12,CHEMBL5208125,0
+Cc1cccc2c(Nc3ccnc(Nc4cc(F)cc(CN5CCNCC5)c4)n3)cnnc12,CHEMBL5188263,0
+Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)c(F)c4)n3)cnnc12,CHEMBL5173952,0
+Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CCOCC5)c(Cl)c4)n3)cnnc12,CHEMBL5192660,0
+Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cnnc12,CHEMBL5205224,0
+Cc1cccc2c(Nc3ccnc(Nc4cccc(CN5CCN(C)CC5)c4)n3)cnnc12,CHEMBL5202953,0
+Cc1cccc2c(Nc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)cnnc12,CHEMBL5180022,0
+Cc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1,CHEMBL3701796,0
+Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2ccccc21,CHEMBL4543737,0
+Cc1cnc(N)nc1OCC(C)(C)CO,CHEMBL3780032,0
+Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1,CHEMBL3039517,0
+Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,CHEMBL1287853,0
+Cc1cnc2[nH]ccc2c1-c1cn(C)nc1-c1ccc(F)cn1,CHEMBL5396125,0
+Cc1csc(-c2nc(NC(=O)c3ccccc3)[nH]c2-c2ccc3c(c2)OCO3)n1,CHEMBL1957671,0
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12,CHEMBL379218,0
+Cc1nc(-c2ccccc2)c(-c2ccncc2)o1,CHEMBL36450,0
+Cc1nc(-c2nc(NC(=O)C(C)C)[nH]c2-c2ccc3nccnc3c2)ccc1F,CHEMBL482207,0
+Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1,CHEMBL4455582,0
+Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1ccc(C(N)=O)nc1,CHEMBL4100408,0
+Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12,CHEMBL3799512,0
+Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,CHEMBL2396661,0
+Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1,CHEMBL3128043,0
+Cc1nc2cc3nc(-c4cccs4)cnc3cc2n1C,CHEMBL2218927,0
+Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1,CHEMBL3907479,0
+Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,CHEMBL488436,0
+Cc1nccc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]nnc5c4)[C@@H]3C2)n1,CHEMBL4552354,0
+Cc1noc([C@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)C3)C2)n1,CHEMBL4630643,0
+ClC/C=C/C[N+]12CN3CN(CN(C3)C1)C2,CHEMBL4438024,0
+Clc1cc(-c2c(-c3ccccn3)nn3c2CCC3)c2ccccc2n1,CHEMBL406407,0
+Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,CHEMBL101253,0
+Clc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1,CHEMBL5440091,0
+Cn1c(-c2ccc3nccnc3c2)c(-c2ccc(N)cc2)c(=O)n1C,CHEMBL594372,0
+Cn1c(-c2ccc3nccnc3c2)c(-c2ccc(O)cc2)c(=O)n1C,CHEMBL603423,0
+Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(C(N)=O)c2)c(=O)n1C,CHEMBL593227,0
+Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(CN)c2)c(=O)n1C,CHEMBL596468,0
+Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(N)c2)c(=O)n1C,CHEMBL603851,0
+Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(O)c2)c(=O)n1C,CHEMBL593965,0
+Cn1c(-c2ccc3nccnc3c2)c(-c2ccccc2C#N)c(=O)n1C,CHEMBL603853,0
+Cn1c(-c2ccc3nccnc3c2)c(-c2ccccc2N)c(=O)n1C,CHEMBL606695,0
+Cn1c(-c2ccc3nccnc3c2)c(-c2ccccc2O)c(=O)n1C,CHEMBL605302,0
+Cn1c(-c2ccc3nccnc3c2)c(-c2cccnc2)c(=O)n1C,CHEMBL593470,0
+Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,CHEMBL1615025,0
+Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21,CHEMBL3745885,0
+Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O,CHEMBL302449,0
+Cn1cc(-c2c(C#N)cnc3[nH]ccc23)c(-c2ccc(F)cn2)n1,CHEMBL5439253,0
+Cn1cc(-c2cc(N)nc3[nH]ccc23)c(-c2ccc(F)cn2)n1,CHEMBL5410848,0
+Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCOCC5)cc34)cc2)cn1,CHEMBL3774885,0
+Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC[C@@H](O)C5)cc34)cc2)cn1,CHEMBL3775317,0
+Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1,CHEMBL3545076,0
+Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,CHEMBL2133806,0
+Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,CHEMBL1236107,0
+Cn1cc(-c2ccnc3[nH]c(C(F)(F)F)cc23)c(-c2ccc(F)cn2)n1,CHEMBL5438000,0
+Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(F)cn2)n1,CHEMBL5419688,0
+Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1,CHEMBL2323775,0
+Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21,CHEMBL104279,0
+Cn1cc(C2=Nc3cc(NC(=O)C(N)C4CCCCC4)cc4c3C2=CNNC4=O)cn1,CHEMBL3545137,0
+Cn1cc(Cl)c2c(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)ccnc21,CHEMBL4546802,0
+Cn1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1,CHEMBL5403109,0
+Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,CHEMBL1614701,0
+Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21,CHEMBL3187723,0
+Cn1cnc2cc3c(Nc4cccc(Br)c4)ncnc3cc21,CHEMBL174426,0
+Cn1cncc1[C@@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1,CHEMBL4526341,0
+Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1,CHEMBL4586794,0
+Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1,CHEMBL1939880,0
+Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1,CHEMBL4455357,0
+Cn1nc2c3c(cccc31)C(=O)c1ccccc1-2,CHEMBL1802485,0
+Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl,CHEMBL3137336,0
+Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl,CHEMBL2219422,0
+Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,CHEMBL3544964,0
+Cn1sc(=O)n(Cc2ccccc2)c1=O,CHEMBL284861,0
+FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,CHEMBL3813873,0
+FC(F)(F)c1ccc(Cl)cc1CN1CCNc2ncc(-c3ccnc(N4CCNCC4)c3)cc21,CHEMBL1163566,0
+FC(F)(F)c1ccc2c(c1)nc(-c1cccnc1)n2C1CC1,CHEMBL3582461,0
+FC(F)(F)c1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1,CHEMBL5408000,0
+FC(F)(F)c1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1,CHEMBL4873715,0
+Fc1cc(F)cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,CHEMBL4207079,0
+Fc1ccc(-c2c(-c3cccnc3)nc3n2CCC3)cc1,CHEMBL6294,0
+Fc1ccc(-c2c(-c3ccncc3)nc3n2CCS3)cc1,CHEMBL266707,0
+Fc1ccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)cc1F,CHEMBL4526347,0
+Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1,CHEMBL313417,0
+Fc1ccc(-c2nn3c(c2-c2ccnc4[nH]ccc24)COCC3)nc1,CHEMBL5431829,0
+Fc1ccc(C2C(c3ccncc3)NC3SCCN32)cc1,CHEMBL566440,0
+Fc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1,CHEMBL5415407,0
+Fc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1,CHEMBL5432676,0
+Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1,CHEMBL288064,0
+N#C/C(=C(/N)SC1C=CC=CC1)c1cccc(C(O)c2ccncc2)c1,CHEMBL2218939,0
+N#C/C(=C(\N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,CHEMBL2218940,0
+N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1,CHEMBL191384,0
+N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,CHEMBL56543,0
+N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)cc1,CHEMBL76589,0
+N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1,CHEMBL3186534,0
+N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N3CCCC3)c(=O)n3ccccc23)CC1,CHEMBL2204283,0
+N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1,CHEMBL1800285,0
+N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2,CHEMBL260138,0
+N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,CHEMBL1789941,0
+N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2,CHEMBL233001,0
+N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1,CHEMBL232601,0
+N#Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3F)n2)cc1,CHEMBL556513,0
+N#Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccn3)n2)cc1,CHEMBL554070,0
+N#Cc1ccc(-c2cc(-c3ccccc3F)n(-c3ccc4c(c3)OCO4)n2)cc1,CHEMBL550676,0
+N#Cc1ccc(-c2cn(-c3ccc4c(c3)OCO4)c(-c3ccccc3F)n2)cc1,CHEMBL552429,0
+N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1,CHEMBL516312,0
+N#Cc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)s2)cc1,CHEMBL404546,0
+N#Cc1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1,CHEMBL4063249,0
+N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1,CHEMBL3393348,0
+N#Cc1cccc(CNc2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)s2)c1,CHEMBL255219,0
+N#Cc1cccc(CNc2nc(-c3ccc4nccnc4c3)c(-c3ccccn3)s2)c1,CHEMBL272590,0
+N#Cc1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(N)n3)[nH]2)c1,CHEMBL519294,0
+N#Cc1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)c1,CHEMBL520437,0
+N#Cc1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)c1,CHEMBL520949,0
+N#Cc1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC3CC3)n2)c1,CHEMBL482301,0
+N#Cc1cccc(Cn2cnc(-c3ccnc(NC4CC4)n3)c2-c2ccc(F)cc2)c1,CHEMBL495301,0
+N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1,CHEMBL200381,0
+N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1,CHEMBL4455512,0
+NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,CHEMBL257167,0
+NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@@H]1C[C@@H](C[C@H]1O)C2,CHEMBL4453606,0
+NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@@H]1C[C@H](C2)[C@@H](O)C1,CHEMBL4583311,0
+NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@H]1C[C@@H](C2)[C@H](O)C1,CHEMBL4562422,0
+NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@H]1C[C@H](C[C@@H]1O)C2,CHEMBL4527824,0
+NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2,CHEMBL379367,0
+NC(=O)c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccccc3F)n2)cc1,CHEMBL563547,0
+NC(=O)c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccccc3O)n2)cc1,CHEMBL563042,0
+NC(=O)c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccccn3)n2)cc1,CHEMBL564502,0
+NC(=O)c1ccc(-c2cc(-c3ccc(O)c(O)c3)n(-c3ccccc3O)n2)cc1,CHEMBL551021,0
+NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3)n2)cc1,CHEMBL564429,0
+NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3C(F)(F)F)n2)cc1,CHEMBL564604,0
+NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3F)n2)cc1,CHEMBL560346,0
+NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccn3)n2)cc1,CHEMBL565038,0
+NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3nccs3)n2)cc1,CHEMBL560543,0
+NC(=O)c1ccc(-c2cc(-c3ccccc3F)n(-c3ccc4c(c3)OCO4)n2)cc1,CHEMBL560287,0
+NC(=O)c1ccc(-c2cc(-c3ccccn3)n(-c3ccc4c(c3)OCO4)n2)cc1,CHEMBL559024,0
+NC(=O)c1ccc(-c2cc(C(N)=O)c(N)c(-c3ccc(S(N)(=O)=O)cc3)c2)cc1,CHEMBL514582,0
+NC(=O)c1ccc(-c2cn(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)n2)cc1,CHEMBL560686,0
+NC(=O)c1ccc(-c2cn(-c3ccc4c(c3)OCO4)c(-c3ccccc3F)n2)cc1,CHEMBL552428,0
+NC(=O)c1ccc(-c2cn(-c3ccc4c(c3)OCO4)c(-c3ccccn3)n2)cc1,CHEMBL558665,0
+NC(=O)c1ccc(CNc2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)s2)cc1,CHEMBL403733,0
+NC(=O)c1ccc(CNc2nc(-c3ccc4nccnc4c3)c(-c3ccccn3)s2)cc1,CHEMBL403473,0
+NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,CHEMBL1090090,0
+NC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1,CHEMBL511337,0
+NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1,CHEMBL179583,0
+NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,CHEMBL483847,0
+NC(=O)c1cccc(CNC(=O)c2ccc3nc(-c4ccc5cnccc5c4)n(C4CCCC4)c3c2)c1,CHEMBL5434353,0
+NC(=O)c1cccc(CNc2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)s2)c1,CHEMBL271243,0
+NC(=O)c1cccc(CNc2nc(-c3ccc4nccnc4c3)c(-c3ccccn3)s2)c1,CHEMBL429735,0
+NC(=O)c1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)c1,CHEMBL519620,0
+NC(=O)c1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC3CC3)n2)c1,CHEMBL521424,0
+NC(=O)c1cccc(Cn2cnc(-c3ccnc(N)n3)c2-c2ccc(F)cc2)c1,CHEMBL492858,0
+NC(=O)c1cccc(Cn2cnc(-c3ccnc(NC4CC4)n3)c2-c2ccc(F)cc2)c1,CHEMBL520919,0
+NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1,CHEMBL2325741,0
+NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,CHEMBL1079175,0
+NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1,CHEMBL471901,0
+NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,CHEMBL3544960,0
+NS(=O)(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CC2)ccc1Oc1cccc(Cl)c1,CHEMBL4516843,0
+NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1,CHEMBL4521594,0
+NS(=O)(=O)c1ccc(CCc2nc(-c3ccc4nccnc4c3)c(-c3ccccn3)[nH]2)cc1,CHEMBL477664,0
+NS(=O)(=O)c1ccc(Cc2nc(-c3ccc4nccnc4c3)c(-c3ccccn3)[nH]2)cc1,CHEMBL477657,0
+Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1,CHEMBL4436748,0
+Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,CHEMBL2017974,0
+Nc1ccc(-n2ccc(=O)c3c(N)ncnc32)cc1,CHEMBL3353016,0
+Nc1ccc(Nc2ncnc3[nH]ccc(=O)c23)cc1,CHEMBL3353017,0
+Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1,CHEMBL522502,0
+Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1,CHEMBL405759,0
+Nc1cccc(Nc2ncnc3[nH]ccc(=O)c23)c1,CHEMBL3353018,0
+Nc1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1,CHEMBL4585920,0
+Nc1n[nH]c2nc3ccccc3nc12,CHEMBL259389,0
+Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,CHEMBL259551,0
+Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCOCC2)n1,CHEMBL1614772,0
+Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCO[C@H](C(=O)Nc3ccccc3)C2)n1,CHEMBL1614774,0
+Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC(NC(=O)c3ccccc3)C2)n1,CHEMBL1765745,0
+Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC2)n1,CHEMBL1765878,0
+Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCCC2)n1,CHEMBL1765879,0
+Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@@H](C(=O)Nc3ccccc3)C2)n1,CHEMBL1765733,0
+Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCC3)C2)n1,CHEMBL1765735,0
+Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCCC3)C2)n1,CHEMBL1765734,0
+Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)n1,CHEMBL1765732,0
+Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCO[C@@H](C(=O)Nc3ccccc3)C2)n1,CHEMBL1765731,0
+Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,CHEMBL230011,0
+Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,CHEMBL191003,0
+Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,CHEMBL261720,0
+Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F,CHEMBL3715238,0
+Nc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1ccc2c(c1)OCCO2,CHEMBL3341949,0
+Nc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1cccc2ncccc12,CHEMBL3341793,0
+Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2F)cc1-c1ccc2c(c1)CCNC2=O,CHEMBL4855730,0
+Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O,CHEMBL4868141,0
+Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OC1CCCCC1,CHEMBL4785602,0
+Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccncc1,CHEMBL4749141,0
+Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,CHEMBL274064,0
+Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12,CHEMBL1240885,0
+Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1,CHEMBL47940,0
+Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNCC1,CHEMBL450519,0
+Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1,CHEMBL551064,0
+Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC1,CHEMBL4634455,0
+Nc1ncnc2c1cnn2-c1ccccc1,CHEMBL65063,0
+Nc1ncnc2nccc(O)c12,CHEMBL122927,0
+O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO,CHEMBL5076728,0
+O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1,CHEMBL235658,0
+O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,CHEMBL571546,0
+O=C(N1CCS(=O)(=O)CC1)N1C[C@H](c2ccc(OC(F)(F)F)cc2)C[C@H](c2nc(C3CC3)no2)C1,CHEMBL4630644,0
+O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1,CHEMBL1221601,0
+O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl,CHEMBL445813,0
+O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]nnc2c1,CHEMBL4165749,0
+O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F,CHEMBL2107832,0
+O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1,CHEMBL4564312,0
+O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,CHEMBL105442,0
+O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,CHEMBL507361,0
+O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3ccncc3)CN2C1=O)OC1CCCC1,CHEMBL4516471,0
+O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O,CHEMBL536151,0
+O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F,CHEMBL4750196,0
+O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1,CHEMBL3545328,0
+O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1,CHEMBL101683,0
+O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,CHEMBL482767,0
+O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1,CHEMBL387187,0
+O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1,CHEMBL383899,0
+O=C(Nc1cccc([C@@H]2CN(c3ncnc4[nH]ccc34)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1,CHEMBL4564973,0
+O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1,CHEMBL4555459,0
+O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1,CHEMBL2204495,0
+O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,CHEMBL4436895,0
+O=C(Nc1cccnn1)N1CC(C/C=C/c2cncc(Oc3ccc(C(F)(F)F)cn3)n2)C1,CHEMBL4780458,0
+O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,CHEMBL1651534,0
+O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1,CHEMBL4458424,0
+O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,CHEMBL3301607,0
+O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1,CHEMBL379787,0
+O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1,CHEMBL4539943,0
+O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1,CHEMBL4585243,0
+O=C(O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3F)n2)cc1,CHEMBL561811,0
+O=C(O)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1,CHEMBL1163510,0
+O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,CHEMBL259084,0
+O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,CHEMBL1230165,0
+O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,CHEMBL1182777,0
+O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(O)ccc2[nH]1,CHEMBL377193,0
+O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1,CHEMBL1908397,0
+O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,CHEMBL2146883,0
+O=C(c1ccccc1)c1ccc(N2CCOCC2)cc1O,CHEMBL478980,0
+O=C1C(Cl)=C(N2C(=O)CCC2=O)C(=O)c2ccccc21,CHEMBL404939,0
+O=C1C2=C(C(=O)c3c(O)ccc(O)c31)[C@@H](O)[C@@H](O)[C@@H](O)C2,CHEMBL1987813,0
+O=C1CCc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1,CHEMBL4075278,0
+O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1,CHEMBL296586,0
+O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1,CHEMBL50894,0
+O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1,CHEMBL1231533,0
+O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1,CHEMBL3544966,0
+O=C1NC(=O)/C(=C\c2ccc3nccnc3c2)S1,CHEMBL2218934,0
+O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12,CHEMBL266487,0
+O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1,CHEMBL272629,0
+O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1,CHEMBL366266,0
+O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12,CHEMBL2103882,0
+O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21,CHEMBL64758,0
+O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21,CHEMBL413188,0
+O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1,CHEMBL304428,0
+O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21,CHEMBL7939,0
+O=C1NC(c2ccccn2)Sc2ccccc21,CHEMBL4561806,0
+O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O,CHEMBL409450,0
+O=C1Nc2ccc(-c3cccnc3)cc2/C1=C\c1ccc[nH]1,CHEMBL2218929,0
+O=C1Nc2ccc(Br)cc2/C1=C\c1cc2c([nH]1)CCCC2,CHEMBL2218925,0
+O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1,CHEMBL2218932,0
+O=C1Nc2ccc3ncsc3c2/C1=C/c1c[nH]cn1,CHEMBL235641,0
+O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCC(O)CO,CHEMBL1802727,0
+O=C1Nc2ccccc2/C1=C1\C(=O)N(CCCc2ccccc2)c2ccccc21,CHEMBL607196,0
+O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12,CHEMBL261425,0
+O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21,CHEMBL2152944,0
+O=C1c2ccccc2-c2c1oc1ccccc1c2=O,CHEMBL3629616,0
+O=C1c2ccccc2-c2nc3nnnn3nc21,CHEMBL599894,0
+O=C1c2ccccc2CN1c1nc(NC2CCCCC2)c2nc[nH]c2n1,CHEMBL5186128,0
+O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12,CHEMBL126077,0
+O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F,CHEMBL1091513,0
+O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12,CHEMBL104264,0
+O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,CHEMBL1233300,0
+O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,CHEMBL38380,0
+O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2,CHEMBL596380,0
+O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,CHEMBL17331,0
+O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12,CHEMBL3544944,0
+O=c1[nH]ccc2cc(OC3CCNCC3)ccc12,CHEMBL1667969,0
+O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccc(N2CCOCC2)cc1,CHEMBL4244382,0
+O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,CHEMBL261131,0
+O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1,CHEMBL222102,0
+O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12,CHEMBL1363184,0
+O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,CHEMBL98350,0
+O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12,CHEMBL104468,0
+O=c1cc[nH]c2ncnc(Nc3ccncc3)c12,CHEMBL3353019,0
+O=c1n(Cc2cncn2-c2cccc(Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F,CHEMBL5465173,0
+O=c1nc(-c2ccccn2)sc2ccccc12,CHEMBL4516611,0
+O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,CHEMBL119385,0
+O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1,CHEMBL3545157,0
+OC1(C(F)(F)F)CN(c2ccc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)c(C(F)(F)F)n2)C1,CHEMBL5194884,0
+OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,CHEMBL2001019,0
+OCc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3F)n2)cc1,CHEMBL549311,0
+O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,CHEMBL1950289,0
+O[C@H]1CC[C@H](Nc2nccc(-n3ccc4ccccc43)n2)CC1,CHEMBL2425646,0
+O[C@H]1CC[C@H](Nc2nccc(-n3ncc4ccccc43)n2)CC1,CHEMBL2425645,0
+O[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1,CHEMBL2425654,0
+Oc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc(Cl)cc1,CHEMBL91730,0
+Oc1c2ccccc2c2c3c(cccc13)N=N2,CHEMBL1725279,0
+Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,CHEMBL278041,0
+Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1,CHEMBL1076555,0
+Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1,CHEMBL573339,0
+Oc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,CHEMBL2218938,0
+S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1,CHEMBL2103851,0
+c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1,CHEMBL1614713,0
+c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)nc1,CHEMBL1829513,0
+c1ccc(-c2cnc(Nc3ccc(OCCN4CCCC4)cc3)s2)cc1,CHEMBL2218935,0
+c1ccc(-c2n[nH]c3c2oc2ccccc23)cc1,CHEMBL406375,0
+c1ccc(-c2n[nH]cc2-c2ccnc(-c3cccc4cccnc34)c2)nc1,CHEMBL1829516,0
+c1ccc(-c2n[nH]cc2-c2ccnc(-c3cccnc3)c2)nc1,CHEMBL1829514,0
+c1ccc(-c2n[nH]cc2-c2ccnc(-c3cnc4ccccc4c3)c2)nc1,CHEMBL1829515,0
+c1ccc(-c2n[nH]cc2-c2ccnc(-c3cncnc3)c2)nc1,CHEMBL1829602,0
+c1ccc(-c2n[nH]cc2-c2ccnc(-n3cnc4ccccc43)c2)nc1,CHEMBL1829506,0
+c1ccc(-c2n[nH]cc2-c2ccnc(N3CCCCC3)c2)nc1,CHEMBL1829507,0
+c1ccc(-c2n[nH]cc2-c2ccncc2)nc1,CHEMBL1829509,0
+c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)nc1,CHEMBL5423730,0
+c1ccc(-c2nn3c(c2-c2cc(N4CCCC4)nc4ccccc24)CCC3)nc1,CHEMBL258964,0
+c1ccc(-c2nn3c(c2-c2ccc4[nH]ccc4c2)CCC3)nc1,CHEMBL204061,0
+c1ccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)cc1,CHEMBL4856734,0
+c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1,CHEMBL440687,0
+c1ccc2c(-c3ccncc3)c[nH]c2c1,CHEMBL380071,0
+c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1,CHEMBL5083143,0
+c1ccc2c(Nc3ccncc3)nc(-c3ccc4c(c3)OCO4)nc2c1,CHEMBL1513511,0
+c1ccc2c(Nc3ccncc3)nc(-c3cnccn3)nc2c1,CHEMBL5413678,0
+c1cnc(-c2nc(Nc3ccncc3)c3ccccc3n2)nc1,CHEMBL5431710,0
+c1cncc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1,CHEMBL5439499,0

topu-lbvs-full/tgfr1/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "tgfr1",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:45.027701",
+  "n_actives_total": 1105,
+  "n_inactives_raw": 11050,
+  "n_inactives_working": 11050,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 939,
+  "train_inactives": 9390,
+  "train_total": 10329,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8497737556561086,
+  "val_actives": 166,
+  "val_inactives": 1660,
+  "val_total": 1826,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1502262443438914,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 22,
+  "test_inactives": 880,
+  "test_total": 902,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL4439_final_ecfp4.npz",
+  "topu_npz": "CHEMBL4439_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/tgfr1/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "tgfr1",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.614045",
+  "n_actives_total": 1105,
+  "n_inactives_raw": 11050,
+  "n_inactives_working": 11050,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 939,
+  "train_inactives": 9390,
+  "train_total": 10329,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8497737556561086,
+  "val_actives": 166,
+  "val_inactives": 1660,
+  "val_total": 1826,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1502262443438914,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 22,
+  "test_inactives": 880,
+  "test_total": 902,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL4439_final_ecfp4.npz",
+  "topu_npz": "CHEMBL4439_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/tgfr1/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "tgfr1",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.811851",
+  "n_actives_total": 1105,
+  "n_inactives_raw": 11050,
+  "n_inactives_working": 11050,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 939,
+  "train_inactives": 9390,
+  "train_total": 10329,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8497737556561086,
+  "val_actives": 166,
+  "val_inactives": 1660,
+  "val_total": 1826,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1502262443438914,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 22,
+  "test_inactives": 880,
+  "test_total": 902,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL4439_final_ecfp4.npz",
+  "topu_npz": "CHEMBL4439_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/thb/CHEMBL1947_topUnbiased.csv

@@ -0,0 +1,821 @@
+smiles,ID,is_active
+C/C=C/C(=O)c1ccc(CCCCCCC)cc1,CHEMBL396089,1
+CC(C)c1cc(Sc2c(Cl)cc(CC(=O)O)cc2Cl)n[nH]c1=O,CHEMBL3261328,1
+CCCCCC(=O)Nc1ccc(C(=O)CCN(C)C)cc1,CHEMBL558889,1
+CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN2CCNC(=O)C2)c(C)c1,CHEMBL541478,1
+CCCCCCSc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl,CHEMBL559522,1
+CCn1c(=O)ccc2c1ccn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl,CHEMBL5274251,1
+CCn1cccc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2OC)c1=O,CHEMBL4750567,1
+CN(C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1,CHEMBL2348868,1
+COC(=O)c1cccc(OCc2oc(-c3ccccc3OC)nc2C)c1,CHEMBL4202476,1
+COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(NC(c3cccc(Cl)c3)C(F)(F)F)oc12,CHEMBL4759022,1
+COc1ccc(-c2c(-c3ccccn3)nn3c2CCC3)cc1,CHEMBL120907,1
+CS(=O)(=O)c1ccc(-c2ncc(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-],CHEMBL2070099,1
+CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-],CHEMBL1465144,1
+Cc1c(O)ccc2c(-c3c(Cl)cc(NC(=O)O)cc3Cl)cccc12,CHEMBL193615,1
+Cc1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O,CHEMBL485927,1
+Cc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2,CHEMBL2035881,1
+Cc1oc2ccccc2c1Cc1cc(I)c(OCC(=O)O)c(I)c1,CHEMBL157885,1
+O=C(NCc1cccc(Cl)c1)c1cc(Cl)c2cn(CCn3cccn3)nc2c1,CHEMBL4751951,1
+O=C(O)CCc1cc(Br)c(OCc2ccccc2)c(Br)c1,CHEMBL402713,1
+O=C(O)CCc1ccccc1OCC1C(Br)CCCC1Br,CHEMBL217298,1
+Brc1ccc(Oc2ccccc2)cc1,CHEMBL1873236,0
+C/C(=N\NC(=O)c1ccccc1O)C1C(=O)c2ccccc2C1=O,CHEMBL3190592,0
+C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1,CHEMBL3210227,0
+C/C(NNc1ccccc1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O,CHEMBL1463434,0
+C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O,CHEMBL45627,0
+C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CHEMBL410683,0
+C/C=C\C1=C(CO)C(=O)[C@@H]2O[C@H]2C1=O,CHEMBL2373648,0
+C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,CHEMBL456,0
+C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,CHEMBL2146123,0
+C=CC(=O)NCNC(=O)C=C,CHEMBL1401480,0
+C=CC(=O)OCCCCCCOC(=O)C=C,CHEMBL1530684,0
+C=CCN1C(=O)/C(=C/C=C2/N(CC)c3ccc(S(=O)(=O)N(C)C)cc3N2CC)SC1=S,CHEMBL1492716,0
+C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCc3nc(CC)c(CC)cc3C2)[C@H](CO)O1,CHEMBL1355703,0
+C=CCc1cccc(C2NC(C(=O)O)CCC2C)c1,CHEMBL1317696,0
+C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1c[nH]c2ccccc12,CHEMBL1529142,0
+C=Cc1ccc(CN2C(=O)N(c3ccc(CC)cc3)S(=O)(=O)c3ccccc32)cc1,CHEMBL1609673,0
+CC(=O)CSc1nnc2cc(C)c3cc(C)cc(C)c3n12,CHEMBL1600731,0
+CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O,CHEMBL1440703,0
+CC(=O)Nc1ccc(C(=O)CCl)cc1,CHEMBL1408847,0
+CC(=O)Nc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1,CHEMBL1580365,0
+CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1,CHEMBL1333872,0
+CC(=O)Nc1nnc(S(N)(=O)=O)s1,CHEMBL20,0
+CC(=O)OC(COc1ccccc1)Cn1cnc2cc(C)c(C)cc21,CHEMBL1375516,0
+CC(=O)OCC1OC(c2ccc3c(c2)OCO3)C=CC1OC(C)=O,CHEMBL1434447,0
+CC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(Cl)cc2)c1C,CHEMBL1514850,0
+CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(-c4noc(C)n4)ccc3C)CC2)cc1,CHEMBL1373366,0
+CC(=O)c1sc2nc(-c3ccco3)ccc2c1N,CHEMBL1424878,0
+CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(S(=O)(=O)O)o2)cc1,CHEMBL3392017,0
+CC(C)(C)NS(=O)(=O)c1cc(C(=O)Nc2sccc2C#N)ccc1Cl,CHEMBL1562005,0
+CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@]213,CHEMBL1318117,0
+CC(C)(C)c1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,CHEMBL1450127,0
+CC(C)(C)c1cc(O)ccc1O,CHEMBL242080,0
+CC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(CN)cc2)c1,CHEMBL4853943,0
+CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O,CHEMBL1556661,0
+CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,CHEMBL1879822,0
+CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1,CHEMBL3193142,0
+CC(C)=CCC/C(C)=C/C=O,CHEMBL1080997,0
+CC(C)CCCCCCc1ccc(OCCOCCO)cc1,CHEMBL1888000,0
+CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,CHEMBL1527147,0
+CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccc(Cl)cc3)nnc12,CHEMBL1455940,0
+CC(C)Cn1nc(NC(=O)c2cccc(Cl)c2)c2cc3ccccc3nc21,CHEMBL1563091,0
+CC(C)N1C(=O)N(c2ccccc2)CS/C1=N\C(C)(C)C,CHEMBL1891512,0
+CC(C)Nc1ccc(Nc2ccccc2)cc1,CHEMBL1449018,0
+CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,CHEMBL1895252,0
+CC(C)Oc1ccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1,CHEMBL1474878,0
+CC(C)Oc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3ccccc32)cc1,CHEMBL1473785,0
+CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,CHEMBL446315,0
+CC(C)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1,CHEMBL1316440,0
+CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)cc1,CHEMBL1367244,0
+CC(C)c1ccc(NC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)cc1,CHEMBL1436280,0
+CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1,CHEMBL1362913,0
+CC(CCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1,CHEMBL1317371,0
+CC(COc1ccccc1)N(CCCl)Cc1ccccc1,CHEMBL1200787,0
+CC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3,CHEMBL3392492,0
+CC(Sc1ncnc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2,CHEMBL1502528,0
+CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,CHEMBL411,0
+CC/C(=N\c1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,CHEMBL2132953,0
+CC1(C)C2CCC1(C)C(NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C2,CHEMBL3392357,0
+CC1(C)CC(=O)c2c(n(S(=O)(=O)c3ccccc3)c3ccc(NS(=O)(=O)c4ccccc4)cc23)C1,CHEMBL1337424,0
+CC1(C)CC(O)=C(C(=S)Nc2ccc(F)cc2)/C(=N/CCN2CCOCC2)C1,CHEMBL3214401,0
+CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,CHEMBL1883512,0
+CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,CHEMBL1274,0
+CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,CHEMBL513678,0
+CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1,CHEMBL547,0
+CC1=C(C#N)C(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(=O)N1,CHEMBL1409171,0
+CC1=C/C(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)C=CC1=O,CHEMBL3190976,0
+CC1=CC2=C(OC1N(C)C)c1cccc3cccc(c13)C2=O,CHEMBL1309987,0
+CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1,CHEMBL1486503,0
+CC1=[N+](C)c2ccc3ccccc3c2C1(C)C,CHEMBL1358777,0
+CC1CCCCC1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2,CHEMBL1450458,0
+CC1CCCCC1NC(=O)Nc1ccccc1,CHEMBL1902120,0
+CC1CCCN(C(=O)c2ccc(CSc3nc4ccncc4n3Cc3ccccc3)cc2)C1,CHEMBL1553683,0
+CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)C1,CHEMBL1586884,0
+CC1CCN(C(=O)C(C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1,CHEMBL1314135,0
+CC1CCN(C(=O)CCNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1,CHEMBL2348900,0
+CC1CCN(C(=O)CNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1,CHEMBL2348882,0
+CC1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1,CHEMBL1434335,0
+CC1CCN(C2=NC(=O)/C(=C/c3c[nH]nc3-c3ccccc3)S2)CC1,CHEMBL1418779,0
+CC1CCc2c(sc3nnn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c23)C1,CHEMBL1513291,0
+CC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)nc1,CHEMBL1426349,0
+CC1CN(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c2ccccc2O1,CHEMBL1332164,0
+CC1CN(C(=O)N2CCC(C(=O)NCCCc3ccccc3)CC2)c2cc(Cl)ccc2O1,CHEMBL1314262,0
+CC1Cc2ccccc2N1C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1,CHEMBL2348923,0
+CC1Cc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1,CHEMBL2349040,0
+CC1N(C)c2cc(NC(=O)c3ccco3)c(P(=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C,CHEMBL1410548,0
+CCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(OC)cc2[n+]1CC,CHEMBL1430289,0
+CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4CC)CC3)ccc21,CHEMBL1417973,0
+CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(C)c4C)C3)c21,CHEMBL1358154,0
+CCC(=O)Oc1ccc(C2Nc3ccccc3-c3nnc(SC)nc3O2)cc1,CHEMBL1355054,0
+CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cccs2)cc1,CHEMBL1310876,0
+CCC(Sc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1)C(=O)N(CC)CC,CHEMBL1394373,0
+CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,CHEMBL270271,0
+CCCC(=O)Nc1cccc2c1CCCC2,CHEMBL394913,0
+CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,CHEMBL1201147,0
+CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO,CHEMBL120526,0
+CCCCC1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1,CHEMBL1310375,0
+CCCCCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1,CHEMBL1316854,0
+CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,CHEMBL1882270,0
+CCCCCCCCCCCC(=O)O,CHEMBL108766,0
+CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O,CHEMBL103955,0
+CCCCCCCC[S+]([O-])C1CS(=O)(=O)CC1O,CHEMBL1301127,0
+CCCCCCCc1c(O)nc(SCCN(C)C)nc1O,CHEMBL1575546,0
+CCCCCCNC=C1C(=O)CC(C)(C)CC1=O,CHEMBL3207603,0
+CCCCCCOc1cc(C)ccc1C(=O)CCN(C)C,CHEMBL560148,0
+CCCCCCOc1ccc(C(=O)CCN(C)C)c(OC)c1,CHEMBL551185,0
+CCCCCCOc1ccc(C(=O)CCN2CC2C)cc1,CHEMBL562250,0
+CCCCCCc1ccc(C(=O)/C=C\C(=O)O)cc1,CHEMBL237601,0
+CCCCCCc1ccc(C(=O)CCCBr)cc1,CHEMBL236307,0
+CCCCCCc1ccc(NC(=O)C=C(C)C)cc1,CHEMBL394061,0
+CCCCCCc1ccc(NC(=O)CCC(=O)O)cc1,CHEMBL391785,0
+CCCCCN1C(C(=O)c2ccccc2)=C(NC(C)=O)c2ccccc2S1(=O)=O,CHEMBL1316601,0
+CCCCN(CC)C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,CHEMBL1376640,0
+CCCCN(CCCC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,CHEMBL1551348,0
+CCCCN1C(=O)C(O)(c2c[nH]c3ccccc23)c2cc(Br)ccc21,CHEMBL1612025,0
+CCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N(CCC)CCC)c(C#N)c21,CHEMBL1609794,0
+CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)cc1,CHEMBL1480189,0
+CCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC,CHEMBL1984348,0
+CCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,CHEMBL1394576,0
+CCCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O,CHEMBL1476224,0
+CCCCOC(=O)CSc1nnc(-c2ccc(C)cc2)o1,CHEMBL1535855,0
+CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4Cl)ccn3n2)cc1,CHEMBL1472923,0
+CCCCOc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1,CHEMBL1428003,0
+CCCCOc1ccccc1C(=O)NCC1(N(C)C)CCCCC1,CHEMBL1482674,0
+CCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,CHEMBL1572528,0
+CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,CHEMBL1532953,0
+CCCN(C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1,CHEMBL2348926,0
+CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2c3c(sc21)CCC3,CHEMBL1598824,0
+CCCN(CCC)C(=O)c1nn(C)c2c1CSc1ccccc1-2,CHEMBL1396179,0
+CCCN(CCC)CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,CHEMBL1360264,0
+CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],CHEMBL1223140,0
+CCCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S,CHEMBL1588368,0
+CCCN1CCN(c2ccc(C(=O)CCN(C)C)cc2)CC1,CHEMBL560310,0
+CCCN1CN(Cc2ccccc2)CN=C1S,CHEMBL1372157,0
+CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3cccc(OC)c3OC)c2=O)CC1,CHEMBL1452564,0
+CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,CHEMBL498,0
+CCCNC(=O)c1ccc(Cl)cc1Cl,CHEMBL1505129,0
+CCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1,CHEMBL1307394,0
+CCCOc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1,CHEMBL1460266,0
+CCCOc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nnnn21,CHEMBL1456374,0
+CCCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1,CHEMBL1589300,0
+CCC[C@H]1C[C@H](C(=O)NC(C(C)Cl)C2O[C@@H](SC)C(OP(=O)(O)O)[C@@H](O)[C@@H]2O)N(C)C1,CHEMBL1473241,0
+CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccccc3)CC2)n1,CHEMBL1533118,0
+CCCc1cc(NCCCn2ccnc2)n2nc(C)c(-c3ccccc3)c2n1,CHEMBL1424173,0
+CCCc1n[nH]c2c1C(c1c[nH]nc1-c1ccc(F)cc1)C(C#N)=C(N)O2,CHEMBL1326624,0
+CCCc1nc2ccccc2n1CC(O)COc1ccc(C(=O)OC)cc1,CHEMBL1403091,0
+CCCn1c2ccccc2c2cnn(CC(=O)N(CCCOC)Cc3ccco3)c(=O)c21,CHEMBL1552073,0
+CCCn1c2ccccc2c2cnn(CC(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)c21,CHEMBL1552581,0
+CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21,CHEMBL1592588,0
+CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)CC1)c1cccc(C)c1,CHEMBL1319537,0
+CCN(CC)CCN(C(=O)c1ccco1)c1nc2c(C)c(C)ccc2s1,CHEMBL1612790,0
+CCN(CC)CCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1,CHEMBL1435199,0
+CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2)cc1,CHEMBL1436807,0
+CCN(CC)S(=O)(=O)c1cccc(NN=C2C(=O)CCCC2=O)c1,CHEMBL1550129,0
+CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1,CHEMBL1496857,0
+CCN(CC)c1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1,CHEMBL1549316,0
+CCN(CC)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,CHEMBL1494973,0
+CCN(CC)c1ccc2c(c1)CCCN2,CHEMBL1573365,0
+CCN(CC)c1ccc2cc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(=O)oc2c1,CHEMBL1430920,0
+CCN(CC)c1cccc(OC2=NS(=O)(=O)c3ccccc32)c1,CHEMBL1418460,0
+CCN(CC)c1nn2c(=O)c(C(=O)NCCc3ccccc3C)cnc2s1,CHEMBL1451457,0
+CCN(CCCNC(=O)CSc1cc(=O)n(CC)c2ccccc12)c1cccc(C)c1,CHEMBL1606755,0
+CCN(CCO)c1ccc(NC(S)=Nc2cccc(S(=O)(=O)N(C)C)c2)cc1,CHEMBL1447308,0
+CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H]4O[C@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)[C@@H]3CC[C@@H]2C1=O,CHEMBL1365665,0
+CCN1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)C(C)C1,CHEMBL1552988,0
+CCN1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1,CHEMBL1513102,0
+CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(OC)cc2)cn3CC)CC1,CHEMBL1472976,0
+CCNC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12,CHEMBL1544913,0
+CCNC(=O)C1CCCN(c2nn3cc(-c4ccc(C)cc4)nc3s2)C1,CHEMBL1358623,0
+CCNC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21,CHEMBL1490138,0
+CCNc1ccc(C(=O)O)cc1N,CHEMBL1346753,0
+CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(CC)CC1,CHEMBL3192536,0
+CCOC(=O)/C(C#N)=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12,CHEMBL1311138,0
+CCOC(=O)/C=C/C(=O)Nc1ccc(Oc2ccccc2)cc1,CHEMBL1598864,0
+CCOC(=O)C(NC(=O)Nc1ccc(O)cc1)(c1ccccc1)C(F)(F)F,CHEMBL1339461,0
+CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CCc2cccnc2)C1,CHEMBL1541456,0
+CCOC(=O)C1CCCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1,CHEMBL1526153,0
+CCOC(=O)C1CCN(C(=O)CN2c3ccc(CC)cc3-c3ccccc3S2(=O)=O)CC1,CHEMBL1396522,0
+CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(OC)cc1,CHEMBL1407074,0
+CCOC(=O)CN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O,CHEMBL1378418,0
+CCOC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1,CHEMBL1449693,0
+CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3(=O)=O)CC1,CHEMBL1484971,0
+CCOC(=O)N1CCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)CC1,CHEMBL1469246,0
+CCOC(=O)NC(=O)/C(=C/Nc1sccc1C(=O)OC)C(C)=O,CHEMBL1381444,0
+CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1,CHEMBL1492823,0
+CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(OC)cc2)on1,CHEMBL1478954,0
+CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(=O)c2cc(C)ccc2o1,CHEMBL1515121,0
+CCOC(=O)c1c(/N=C/c2cc(C)ccc2O)sc2c1CCC2,CHEMBL3191652,0
+CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)Nc2cc(OC)cc(OC)c2)c1C,CHEMBL1403669,0
+CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(F)cc1,CHEMBL1460524,0
+CCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CC(C)(C)NC2(C)C,CHEMBL1308346,0
+CCOC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc2c1CCCC2,CHEMBL1602492,0
+CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c(C)n(C)c1C,CHEMBL1553609,0
+CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(CC)c3)C2)c(C)n(CC)c1C,CHEMBL1592978,0
+CCOC(=O)c1cc(CC)sc1NC(=O)COc1ccccc1C,CHEMBL1450143,0
+CCOC(=O)c1cc(OC(=O)c2cccc(F)c2)n(-c2ccccc2)n1,CHEMBL1317195,0
+CCOC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)n[nH]1,CHEMBL1356180,0
+CCOC(=O)c1ccc(CSc2nnc3cc(C)c4ccccc4n23)cc1,CHEMBL1527068,0
+CCOC(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,CHEMBL1370478,0
+CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,CHEMBL1550490,0
+CCOC(=O)c1ccc(NC2=CC(c3ccc(Br)cc3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1,CHEMBL1556011,0
+CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccccc1OCC,CHEMBL1513399,0
+CCOC(=O)c1nc2cc3n(c(CC(C)C)c-2c1C)CC(C)=C3C,CHEMBL1350184,0
+CCOP(=O)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,CHEMBL1891727,0
+CCOc1cc(-c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)cc(=O)c2c(C)oc(C)c12,CHEMBL1495758,0
+CCOc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)ccc1O,CHEMBL1439895,0
+CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OCc1ccc([N+](=O)[O-])cc1,CHEMBL1559655,0
+CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1N=C(S)NCCCOC,CHEMBL1478175,0
+CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)c(=O)c2cc1OCC,CHEMBL1396419,0
+CCOc1ccc(-c2nonc2NC(=O)c2oc3ccc(F)cc3c2C)cc1,CHEMBL1324229,0
+CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NC(C)CC)c2=O)CCCCC4)cc1,CHEMBL1410911,0
+CCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1,CHEMBL1513548,0
+CCOc1ccc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1OCC,CHEMBL1411117,0
+CCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c3ccccc32)cc1,CHEMBL1354549,0
+CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1[N+](=O)[O-],CHEMBL1518926,0
+CCOc1ccc(C(=O)c2cn(Cc3ccc(F)cc3)c3ccc(F)cc3c2=O)cc1,CHEMBL1358895,0
+CCOc1ccc(C(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc(Cl)c3cccnc3c2O)cc1,CHEMBL1398092,0
+CCOc1ccc(CCNC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1OCC,CHEMBL1493332,0
+CCOc1ccc(CCNC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1OCC,CHEMBL1475261,0
+CCOc1ccc(CCNC(=O)c2cnc3c(-c4ccc(F)cc4)c(C)nn3c2C)cc1,CHEMBL1355147,0
+CCOc1ccc(CCNC(=O)c2cnc3c(-c4ccccc4)c(C)nn3c2C)cc1OCC,CHEMBL1489670,0
+CCOc1ccc(CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1,CHEMBL1611575,0
+CCOc1ccc(CN2CCN(Cc3ccc4c(c3)c3ccccc3n4CC)CC2)cc1,CHEMBL1554903,0
+CCOc1ccc(N2CC(c3nc4ccccc4n3Cc3cccc(Cl)c3)CC2=O)cc1,CHEMBL1318086,0
+CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1,CHEMBL1528089,0
+CCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(Cl)cc3)o2)cc1,CHEMBL1557321,0
+CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(F)cc2)cc1,CHEMBL1584739,0
+CCOc1ccc(NC(=O)C2CCN(C(=O)N3CC(C)Oc4ccc(Cl)cc43)CC2)cc1,CHEMBL1434962,0
+CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccccc2C)cc1,CHEMBL1420075,0
+CCOc1ccc(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)cc1,CHEMBL1512085,0
+CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1,CHEMBL1355635,0
+CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)NC2CCCCC2)cc1,CHEMBL1365991,0
+CCOc1ccc(NC(S)=Nc2cccc3cnccc23)cc1,CHEMBL1489723,0
+CCOc1ccc(Oc2c(/C=N/NC(=O)C3CC3)c(C)nn2-c2ccccc2)cc1,CHEMBL3210833,0
+CCOc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1,CHEMBL1568134,0
+CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,CHEMBL94007,0
+CCOc1cccc(CNCCCSc2nnnn2C)c1,CHEMBL1525770,0
+CCOc1cccc(CNCCNC(=O)c2nonc2N)c1,CHEMBL1434772,0
+CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1,CHEMBL1596115,0
+CCOc1ccccc1CNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,CHEMBL1494106,0
+CCOc1ccccc1CNc1nc2[nH]c(C)c(CC(=O)OC)c(=O)n2n1,CHEMBL1555006,0
+CCOc1ccccc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1,CHEMBL1526800,0
+CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1,CHEMBL1485462,0
+CCOc1ccccc1NC(=O)Cc1csc(COc2cccc(C)c2)n1,CHEMBL1316246,0
+CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3cccc(Cc4ccccc4)c3)cc12,CHEMBL5194312,0
+CCS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)cc1,CHEMBL1598311,0
+CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1,CHEMBL228078,0
+CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21,CHEMBL1556805,0
+CCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O,CHEMBL1569752,0
+CCc1ccc(C(=O)c2cnc3ccc(F)cc3c2S(=O)(=O)c2ccccc2)cc1,CHEMBL1360989,0
+CCc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCc3ccccc3C2)cc1,CHEMBL1395046,0
+CCc1ccc(NC(=O)CSc2nccn2-c2ccc(F)cc2)cc1,CHEMBL1354312,0
+CCc1ccc(NC(=O)N2CCN(c3nnc(C)c4c(C)n(-c5ccc(Cl)cc5)nc34)CC2)cc1,CHEMBL1327128,0
+CCc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1,CHEMBL1354697,0
+CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N4CCc5ccccc54)c(O)c3c2)cc1,CHEMBL1561605,0
+CCc1ccc(OC(C)C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,CHEMBL1395154,0
+CCc1ccc(OC(C)C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1,CHEMBL1437107,0
+CCc1ccc(OC(C)C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)cc1,CHEMBL1314721,0
+CCc1ccc(OCC(=O)NCC(c2ccc(Cl)cc2)N2CCOCC2)cc1,CHEMBL1376274,0
+CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC(C)C2)c2cc(Cl)ccc23)cc1,CHEMBL1080860,0
+CCc1ccc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc(=O)c2c1,CHEMBL1514413,0
+CCc1ccc2oc(C(=O)Nc3cccc(C(F)(F)F)c3)cc(=O)c2c1,CHEMBL1417735,0
+CCc1cccc(C)c1N=C(S)NCC(c1cccnc1)N1CCOCC1,CHEMBL1459320,0
+CCc1cccc(C)c1NC(=O)CN1C(=O)C2(SCC(=O)N2c2cccc(F)c2)c2ccccc21,CHEMBL1400963,0
+CCc1cccc2c(C(=O)CSc3nncn3-c3ccccc3OC)c[nH]c12,CHEMBL1393573,0
+CCc1ccccc1NC(=O)C1CCN(c2cnccn2)CC1,CHEMBL1515761,0
+CCc1ccccc1NC(=O)CSc1nccn1C,CHEMBL1316892,0
+CCc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2cc3c(OC)cccc3n12,CHEMBL1513977,0
+CCc1nn(CC(=O)NCCc2ccc(OC)cc2OC)c(=O)c2cc3sccc3n12,CHEMBL1396006,0
+CCc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(=O)c2cc3sccc3n12,CHEMBL1396725,0
+CCc1nn(CC(=O)Nc2cc(C)cc(C)c2)c(=O)c2cc3sccc3n12,CHEMBL1356481,0
+CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(OC)ccc(OC)c21,CHEMBL3192559,0
+CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CCCCC3)ccc21,CHEMBL1387824,0
+CCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c(O)c2ccccc21,CHEMBL1505276,0
+CCn1c(=O)cc(SCC(=O)NCCc2cccc(C)c2)c2ccccc21,CHEMBL1354483,0
+CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,CHEMBL1374998,0
+CCn1c(CSc2nnc(-c3ccncc3)n2CCOC)nc2cc(C(=O)O)ccc21,CHEMBL1530561,0
+CCn1c2ccc(C)cc2c2nc3cc(C(=O)O)ccc3nc21,CHEMBL1330152,0
+CCn1cc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)n(Cc3ccc(C)cc3)c(=O)c2n1,CHEMBL1593643,0
+CN(C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1,CHEMBL2348886,0
+CN(C)/C=C1\SC(=S)N(c2ccc(Br)cc2)C1=O,CHEMBL1376578,0
+CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12,CHEMBL1562925,0
+CN(C)CCOC(c1ccccc1)c1ccccc1,CHEMBL1620,0
+CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,CHEMBL1887090,0
+CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3F)CC1)CCS2,CHEMBL1434130,0
+CN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1,CHEMBL1368428,0
+CN(C)c1ccc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(Cl)cc2)cc1,CHEMBL1593540,0
+CN(C)c1ccc(CNC(=O)CCCN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc1,CHEMBL1516056,0
+CN(C)c1ccc(N/C=C/C(=O)C(F)(F)F)cc1,CHEMBL1594507,0
+CN(C)c1ccc2c(O)cc(=O)n(C)c2c1,CHEMBL1502644,0
+CN(CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1,CHEMBL2349035,0
+CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCC3,CHEMBL1512175,0
+CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2,CHEMBL1587502,0
+CN(Cc1cccc(F)c1)C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1,CHEMBL2349028,0
+CN(Cc1cccc(F)c1)C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1,CHEMBL2348873,0
+CN(Cc1ccccc1)C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1,CHEMBL2348871,0
+CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccccc1,CHEMBL1428442,0
+CN1/C(=C\C=N\c2ccccc2)C(C)(C)c2ccccc21,CHEMBL1996858,0
+CN1C(=O)/C(=N\CCO)c2c3ccccc3c(O)c3cccc1c23,CHEMBL1724937,0
+CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23,CHEMBL1713905,0
+CN1C(=O)CC[C@@H]1c1cccnc1,CHEMBL365343,0
+CN1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1,CHEMBL1433346,0
+CN1CCN(C2(CNC(=O)c3ccc([N+](=O)[O-])cc3)CCCCC2)CC1,CHEMBL1555541,0
+CN1Cc2ccccc2[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CHEMBL313737,0
+CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2,CHEMBL1492541,0
+CNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,CHEMBL1574458,0
+CNc1nc(-c2c[nH]c3ccccc23)cs1,CHEMBL1491996,0
+CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,CHEMBL2104415,0
+COC(=O)/C=C/c1cccc([C@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1,CHEMBL1521968,0
+COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,CHEMBL3145187,0
+COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1cccc(C(C)=O)c1,CHEMBL1358755,0
+COC(=O)C1=C2N(Cc3ccccc3)C(C)=C(C(=O)OC)C(c3ccccc3)N2C(=O)[C@](O)(C(=O)OC)C1,CHEMBL1551415,0
+COC(=O)Cc1cc(O)n2nc(C)c(-c3ccccc3)c2n1,CHEMBL1496237,0
+COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1,CHEMBL1443679,0
+COC(=O)c1cc2oc3ccccc3c2n1CC(=O)Nc1ccc(F)c(Cl)c1,CHEMBL1516164,0
+COC(=O)c1cc2sccc2n1Cc1ccccc1,CHEMBL1397480,0
+COC(=O)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CC(C)CC3)cc1,CHEMBL1585906,0
+COC(=O)c1ccc(C2C(Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1,CHEMBL1400468,0
+COC(=O)c1ccc(CSc2nnc3ccc4ccccc4n23)cc1,CHEMBL1476963,0
+COC(=O)c1ccc(Nc2ncnc3c2nc2n3CCCC2)cc1,CHEMBL1552784,0
+COC(=O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(C)cc3)cc2c1,CHEMBL1572565,0
+COC(=O)c1ccccc1/N=C/C1=C(O)c2c(C)nn(-c3ccccn3)c2CC1,CHEMBL3192006,0
+COC(=O)c1ccccc1NC(=O)c1cc(-c2ccccc2O)no1,CHEMBL1598816,0
+COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O,CHEMBL3195749,0
+COC(OC)[C@@H](C)[C@H](OC)[C@@H](C)[C@H](OC)c1ccccc1,CHEMBL1356786,0
+COCCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1,CHEMBL1513731,0
+COCCCn1c(SCc2cccc(Cl)c2)nc2c(sc3ccccc32)c1=O,CHEMBL1610529,0
+COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2C12C(=O)N(C)c1ccccc12,CHEMBL1521710,0
+COCCNC(=O)CN1C(=O)c2cccnc2Sc2ccccc21,CHEMBL1338089,0
+COCCNC(=O)Cn1c(-c2cccs2)cc2cc(Cl)ccc21,CHEMBL1593996,0
+COCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,CHEMBL1501132,0
+COCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12,CHEMBL1076722,0
+CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,CHEMBL448213,0
+CO[C@@H](C(C)C)[C@@H](C)[C@@H]1OC(=O)C[C@@H]1O,CHEMBL1599753,0
+COc1cc(-c2nc3sccn3c2Nc2c(C)cccc2C)ccc1O,CHEMBL1533544,0
+COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O,CHEMBL1468371,0
+COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)ccc1O,CHEMBL1416493,0
+COc1cc(/C=N/NC(=O)c2sc(N)c(C#N)c2C)cc(Br)c1O,CHEMBL3189508,0
+COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccco1,CHEMBL3213289,0
+COc1cc(CC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(OC)c1OC,CHEMBL1341636,0
+COc1cc(CCC(=O)NCc2ccc3c(c2)CCN3C(=O)c2cccc(C)c2)cc(OC)c1OC,CHEMBL1354798,0
+COc1cc(CN(C(=O)COc2ccc(Br)cc2)c2ccccn2)cc(OC)c1OC,CHEMBL1554879,0
+COc1cc(CN(C(=O)c2ccc(OC(C)C)cc2)C2CCS(=O)(=O)C2)cc(OC)c1OC,CHEMBL1600290,0
+COc1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC,CHEMBL1342173,0
+COc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=O)NC1=O,CHEMBL1520566,0
+COc1cc(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)cc(OC)c1,CHEMBL1513480,0
+COc1cc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc(OC)c1OC,CHEMBL1410979,0
+COc1cc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc(OC)c1OC,CHEMBL1551401,0
+COc1cc(Nc2ncnc3onc(-c4ccc(Cl)cc4)c23)cc(OC)c1,CHEMBL1315602,0
+COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,CHEMBL312163,0
+COc1cc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1OC,CHEMBL1571034,0
+COc1cc(OC)c(N(C)C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1Cl,CHEMBL1552433,0
+COc1cc(OC)c(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1Cl,CHEMBL1315744,0
+COc1cc(OC)c(NC(=O)C2CCN(C(=O)c3sc4nc[nH]c(=O)c4c3C)CC2)cc1Cl,CHEMBL1449717,0
+COc1cc(OC)c(NC(=O)NC(C)c2c(-n3cccc3)sc(C)c2C)cc1Cl,CHEMBL1413706,0
+COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)Nc4ccc(F)cc4F)c(C)n3n2)c1,CHEMBL1436637,0
+COc1cc(OC)cc(C(=O)NNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1,CHEMBL1504321,0
+COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,CHEMBL1331758,0
+COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1,CHEMBL550826,0
+COc1cc2c(cc1OC)n(CC(=O)Nc1ccccc1)c(=O)n1nc(-c3ccccc3)nc21,CHEMBL1596233,0
+COc1cc2c(cc1OC)n(Cc1cccc(C(F)(F)F)c1)c(=O)n1nc(-c3ccccc3)nc21,CHEMBL1318241,0
+COc1cc2c3c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C,CHEMBL1536775,0
+COc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC,CHEMBL1447158,0
+COc1ccc(-c2cc(O)[nH]n2)cc1,CHEMBL1364176,0
+COc1ccc(-c2nc(CSc3nc4cccnc4[nH]3)c(C)o2)cc1OC,CHEMBL1512669,0
+COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1OC,CHEMBL1412644,0
+COc1ccc(-c2noc(N3CCC(C(=O)N(C)c4cc(Cl)ccc4OC)CC3)n2)cc1,CHEMBL1376816,0
+COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1,CHEMBL1387693,0
+COc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1Cl,CHEMBL1591264,0
+COc1ccc(-n2ncc(C(=O)NCCN3CCOCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1,CHEMBL1396998,0
+COc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1O,CHEMBL1464399,0
+COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CSc1nc2ccccc2s1,CHEMBL3209925,0
+COc1ccc(C(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,CHEMBL1394473,0
+COc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1,CHEMBL1350444,0
+COc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1OC,CHEMBL1315021,0
+COc1ccc(C(=O)[C@H]2[C@H](c3ccc(OC)cc3)[C@@H]([N+](=O)[O-])C3c4ccccc4C=NN32)cc1,CHEMBL1547976,0
+COc1ccc(C)cc1NC(=O)N1CCC(CN2CCOCC2)CC1,CHEMBL1438960,0
+COc1ccc(C)cc1NC(=O)c1nnn(Cc2cccc(Br)c2)c1N,CHEMBL1513200,0
+COc1ccc(C2=NN(CCC(=O)NCCc3ccccc3)C(=O)CC2)cc1,CHEMBL1335508,0
+COc1ccc(C2CC(=O)c3cc(-c4nc(-c5ccc(Cl)cc5)cs4)c(=O)[nH]c3C2)cc1OC,CHEMBL1516917,0
+COc1ccc(C2NC(=O)N(C)C3=C2C(=O)N(c2ccccc2)C3)cc1,CHEMBL1433896,0
+COc1ccc(CC(=O)Nc2c(C(=O)Nc3ccccc3F)oc3ccccc23)cc1,CHEMBL1552903,0
+COc1ccc(CC(=O)Nc2nc3c(s2)CCCC3)cc1,CHEMBL1553462,0
+COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCCC3)cc1,CHEMBL1598269,0
+COc1ccc(CCNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1,CHEMBL1361246,0
+COc1ccc(CCNC(=O)C(=O)Nc2ccc(C)cc2)cc1OC,CHEMBL1336462,0
+COc1ccc(CCNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1OC,CHEMBL1476713,0
+COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OC,CHEMBL1402635,0
+COc1ccc(CCNC(=O)CCc2c(C)nc3cc(-c4ccccc4)nn3c2C)cc1OC,CHEMBL1437740,0
+COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1OC,CHEMBL1322696,0
+COc1ccc(CCNC(=O)CSc2nnnn2-c2cccc(C(C)=O)c2)cc1OC,CHEMBL1438377,0
+COc1ccc(CCNC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC,CHEMBL1547055,0
+COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC,CHEMBL1586973,0
+COc1ccc(CCNC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)cc1,CHEMBL1561529,0
+COc1ccc(CCNCc2ccc3c(c2)n(C)c(=O)n3C)cc1OC,CHEMBL1589866,0
+COc1ccc(CN2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)cc1,CHEMBL1350237,0
+COc1ccc(CNC(=O)CC(C)CC2=NS(=O)(=O)c3ccccc3N2)cc1,CHEMBL1356737,0
+COc1ccc(CNC(=O)CCCN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc1,CHEMBL1591985,0
+COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc32)cc1,CHEMBL1535073,0
+COc1ccc(CNC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)cc1,CHEMBL1355587,0
+COc1ccc(CNC(=O)c2cc(-c3cccs3)nc3ccccc23)c(OC)c1,CHEMBL1572903,0
+COc1ccc(CNS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1,CHEMBL1410059,0
+COc1ccc(CNc2nc3ccccc3c3nc(-c4ccccc4)nn23)cc1,CHEMBL1572054,0
+COc1ccc(Cc2c(C)nn(-c3nc(C)c(C(=O)Nc4cccc(C(C)=O)c4)s3)c2C)cc1,CHEMBL1356440,0
+COc1ccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c(OC)c1,CHEMBL1397815,0
+COc1ccc(N(Cc2cccs2)C(=O)COc2cc(C)c(Cl)c(C)c2)cc1,CHEMBL1457007,0
+COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nonc45)CC3)CC2)cc1,CHEMBL1516008,0
+COc1ccc(N2CCN(C(=O)CCn3cnc4onc(-c5ccc(F)cc5)c4c3=O)CC2)cc1,CHEMBL1398122,0
+COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n(CCc5ccc(OC)c(OC)c5)c(=O)[nH]c4c3)CC2)cc1,CHEMBL1515873,0
+COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cc3ccc(-c4ccccc4)cc3)CC2)cc1,CHEMBL1409310,0
+COc1ccc(NC(=O)CCN2CCN(c3cccc(Cl)c3)CC2)cc1,CHEMBL1552383,0
+COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1Cl,CHEMBL1512566,0
+COc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c(OC)c1,CHEMBL1405312,0
+COc1ccc(NC(=O)COCc2cc(-c3cccs3)on2)cc1,CHEMBL1514894,0
+COc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1,CHEMBL1356640,0
+COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c(OC)c1,CHEMBL1492931,0
+COc1ccc(NC(=O)Cn2c(=O)c3cc(Cl)ccc3n3nncc23)cc1,CHEMBL1472605,0
+COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(OC(C)C)cc1,CHEMBL1368109,0
+COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1,CHEMBL1427637,0
+COc1ccc(OC)c(-c2noc(N3CCN(c4cccc(C)c4C)CC3)n2)c1,CHEMBL1336257,0
+COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccco2)n3C)cc1,CHEMBL1571663,0
+COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1Cl,CHEMBL1472876,0
+COc1ccc2c(C)c(CC(=O)NCc3ccccc3Cl)c(=O)oc2c1OC,CHEMBL1473739,0
+COc1ccc2c(C)c(CCC(=O)NCc3ccc(Cl)cc3)c(=O)oc2c1C,CHEMBL1602758,0
+COc1ccc2c(c1)cc1c(=O)n(CC(=O)NCCCOC(C)C)nc(C)n12,CHEMBL1595741,0
+COc1ccc2c(ccn2-c2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)c1,CHEMBL5290804,0
+COc1ccc2nc(Nc3sc4c(c3C(N)=O)CCCC4)sc2c1,CHEMBL1499053,0
+COc1ccc2nc3cccc(OC)c3nc2c1,CHEMBL1401841,0
+COc1cccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)on2)c1,CHEMBL1394655,0
+COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccc(C)c(Cl)c3)c(C)o2)c1,CHEMBL1590365,0
+COc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1,CHEMBL1325165,0
+COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1,CHEMBL1327853,0
+COc1cccc(C(=O)N(Cc2ccco2)c2ccccn2)c1,CHEMBL1314717,0
+COc1cccc(C(=O)NC2=NC(c3ccccc3F)CC(=O)N2)c1,CHEMBL1396902,0
+COc1cccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1,CHEMBL1610702,0
+COc1cccc(CCNC(=O)c2ccc(Cn3c(SCc4ccccc4)nc4cccnc43)cc2)c1,CHEMBL1395004,0
+COc1cccc(CNC(=O)C(=O)NCC(c2ccco2)N2CCOCC2)c1,CHEMBL1351792,0
+COc1cccc(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)c1OC,CHEMBL1551608,0
+COc1cccc(CNC(=O)CSC2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c1,CHEMBL1356695,0
+COc1cccc(Cn2c(CNS(=O)(=O)c3ccc(Cl)s3)nc3cccnc32)c1,CHEMBL1443842,0
+COc1cccc(F)c1C(=O)NC(=O)Nc1ccc2nc(C)oc2c1,CHEMBL1495485,0
+COc1cccc(N(C(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)c1,CHEMBL1346287,0
+COc1cccc(N2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1,CHEMBL1565448,0
+COc1cccc(NC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,CHEMBL1362240,0
+COc1cccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1,CHEMBL1331136,0
+COc1cccc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c1,CHEMBL1418439,0
+COc1cccc(OCC(=O)NNC(=O)c2cnccn2)c1,CHEMBL1349333,0
+COc1cccc2c1cc1c(=O)n(CC(=O)NCc3ccco3)nc(C)n12,CHEMBL1527244,0
+COc1ccccc1-c1cc(C(=O)NCCc2ccccc2)no1,CHEMBL1332010,0
+COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,CHEMBL1410475,0
+COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccc(Cl)cc2)s1,CHEMBL1355675,0
+COc1ccccc1CNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1,CHEMBL1554615,0
+COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(Cc2ccccc2F)c1=O,CHEMBL1357529,0
+COc1ccccc1CNC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12,CHEMBL1311043,0
+COc1ccccc1N1CCN(c2csc3ccc(Cl)cc3c2=O)CC1,CHEMBL1555512,0
+COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2C1c1ccc(Cl)cc1,CHEMBL1515103,0
+COc1ccccc1NC(=O)N(Cc1ccco1)C1CCN(C(C)=O)CC1,CHEMBL1473247,0
+COc1ccccc1NC(=O)c1sc2nc(-c3cc4cc(Cl)ccc4oc3=O)[nH]c(=O)c2c1C,CHEMBL1314589,0
+COn1c(C)c(C)c2c3nonc3ccc21,CHEMBL1490449,0
+CS(=O)(=O)c1ccc(-c2nc(C(=O)NC3C4CC5CC(C4)CC3C5)cs2)cc1[N+](=O)[O-],CHEMBL3392374,0
+CS(=O)(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1[N+](=O)[O-],CHEMBL1554444,0
+CS(=O)(=O)c1ccc(-c2nnc(-c3ccccc3)s2)cc1[N+](=O)[O-],CHEMBL1554790,0
+CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N(Cc3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-],CHEMBL2349043,0
+CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1[N+](=O)[O-],CHEMBL2349053,0
+CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1[N+](=O)[O-],CHEMBL2349041,0
+CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-],CHEMBL2348879,0
+CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-],CHEMBL2348867,0
+CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-],CHEMBL2348897,0
+CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-],CHEMBL2348896,0
+CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-],CHEMBL2348885,0
+CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-],CHEMBL2348912,0
+CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-],CHEMBL2348917,0
+CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-],CHEMBL2348914,0
+CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-],CHEMBL2348921,0
+CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1[N+](=O)[O-],CHEMBL1354454,0
+CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-],CHEMBL1472526,0
+CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(CCC3CCCCC3)CC2)cc1[N+](=O)[O-],CHEMBL1394537,0
+CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-],CHEMBL1314075,0
+CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)cc1[N+](=O)[O-],CHEMBL3392466,0
+CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1[N+](=O)[O-],CHEMBL3392490,0
+CSC1=NSC2=NC(=O)/C(=C/c3coc4ccccc4c3=O)C(=N)N12,CHEMBL1586869,0
+CSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)n1,CHEMBL1610745,0
+C[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccccc1Br,CHEMBL1396117,0
+C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,CHEMBL589366,0
+C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C,CHEMBL187460,0
+C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,CHEMBL132530,0
+C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12,CHEMBL273453,0
+C[n+]1cccc2cccc([O-])c21,CHEMBL1430005,0
+Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1,CHEMBL1994456,0
+Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc[nH]c(=O)c12,CHEMBL1592261,0
+Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(c1ccc(F)cc1)C2,CHEMBL1434959,0
+Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccco1)C2,CHEMBL1541779,0
+Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2ccc(Br)cc2F)c1C1CCNCC1,CHEMBL1400726,0
+Cc1c(Cl)cccc1NC(=O)CSc1nc2ncccc2o1,CHEMBL1451205,0
+Cc1c(Cl)cccc1NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1,CHEMBL1484483,0
+Cc1c(N=N/C(C#N)=C(\O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,CHEMBL1498431,0
+Cc1c(NC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(-c2ccccc2)n1C,CHEMBL1443421,0
+Cc1c(NC(=O)c2cc(-c3cccc(O)c3)on2)c(=O)n(-c2ccccc2)n1C,CHEMBL1525528,0
+Cc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc(O)n1Cc1ccccc1,CHEMBL1533561,0
+Cc1cc(-c2nnc(S)n2Cc2ccco2)n(C)n1,CHEMBL1346078,0
+Cc1cc(/N=C/c2c(O)ccc3ccccc23)no1,CHEMBL3193322,0
+Cc1cc(=O)n(C(C)C(=O)NCc2ccccc2Cl)c2c1c(C)nn2-c1ccccc1,CHEMBL1593463,0
+Cc1cc(=O)n(CC(=O)NC(C)c2ccccc2)c2c1c(C)nn2-c1cccc(F)c1,CHEMBL1611422,0
+Cc1cc(=O)n(Cc2cccc(F)c2)c2c1c(C)nn2-c1cccc(F)c1,CHEMBL1595156,0
+Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)no1,CHEMBL1406846,0
+Cc1cc(C)c2c(CC(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)coc2c1,CHEMBL1438204,0
+Cc1cc(C)cc(NC(=O)CSCn2nnc3c(O)nc(Cc4ccc(F)cc4)nc32)c1,CHEMBL1402603,0
+Cc1cc(C)cc(OCC(=O)NCC2(N(C)C)CCCCC2)c1,CHEMBL1448761,0
+Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc(Cl)cc2Cl)n1,CHEMBL1600613,0
+Cc1cc(C)n(NC(=S)NC(=O)C(C)C)c(=O)c1C#N,CHEMBL1444985,0
+Cc1cc(C)nc(-n2nc(C)c3c2N(C)C(=O)CC3c2ccc(Cl)cc2)n1,CHEMBL1402825,0
+Cc1cc(C)nc(N/C(=N/C(=O)c2ccccc2C)NCCc2c[nH]c3ccc(Cl)cc23)n1,CHEMBL1457100,0
+Cc1cc(CC2SC(=O)NC2=O)cc(C)c1N(C)c1ccc(O)c(C(C)C)c1,CHEMBL243207,0
+Cc1cc(Cl)ccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,CHEMBL1556994,0
+Cc1cc(Cl)ccc1OCC(=O)Nc1c(Cl)ccc2nsnc12,CHEMBL1444928,0
+Cc1cc(F)ccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,CHEMBL1474537,0
+Cc1cc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc(C)c1Br,CHEMBL1451438,0
+Cc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)nn1Cc1ccc(Cl)cc1,CHEMBL1447612,0
+Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)no1,CHEMBL1485698,0
+Cc1cc(Nc2ccc(Br)cc2)nc(C)n1,CHEMBL1414716,0
+Cc1cc(O)c(/C=N/c2cccc(Cl)c2)c(=O)o1,CHEMBL3197308,0
+Cc1cc(O)c(C(C)C)cc1/N=C\c1ccccc1O,CHEMBL1554411,0
+Cc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1)n(C)c(=O)c(=O)n2C,CHEMBL1442675,0
+Cc1cc2cc(CNS(=O)(=O)c3ccccc3)ccc2n1C,CHEMBL1508716,0
+Cc1cc2ccccc2n1CCNC(=O)C1CCCCC1,CHEMBL1545983,0
+Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccc2c(Cl)cccc12,CHEMBL1445978,0
+Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1,CHEMBL1498591,0
+Cc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(C)cc3)n2)cc1,CHEMBL1319888,0
+Cc1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1,CHEMBL1552233,0
+Cc1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1,CHEMBL1529378,0
+Cc1ccc(C)c(-n2c(N)c(C#N)c3nc4ccccc4nc32)c1,CHEMBL1535411,0
+Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1,CHEMBL1332864,0
+Cc1ccc(C)c(NC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)c1,CHEMBL1406641,0
+Cc1ccc(C)c(NC(=O)N2CCC(CN3CCOCC3)CC2)c1,CHEMBL1551438,0
+Cc1ccc(C)c(NC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCNCC2)c1,CHEMBL1434209,0
+Cc1ccc(C2=NN(CCC(=O)NCCc3cccc(C)c3)C(=O)CC2)cc1,CHEMBL1450425,0
+Cc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1,CHEMBL1367072,0
+Cc1ccc(CCNC(=O)c2c(C)oc3ncn(CC(C)C)c(=O)c23)cc1,CHEMBL1593659,0
+Cc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)c2ccccn2)o1,CHEMBL1553193,0
+Cc1ccc(CN(Cc2ccco2)C(=O)COc2ccc(C(C)C)cc2)cc1,CHEMBL1522993,0
+Cc1ccc(CN2CCN(/N=C\C(Br)=C\c3ccccc3)CC2)cc1,CHEMBL3191212,0
+Cc1ccc(CNC(=O)CCCN2C(=O)CCn3nc(-c4cccn4C)cc32)cc1,CHEMBL1396292,0
+Cc1ccc(CNC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1,CHEMBL1555301,0
+Cc1ccc(CNC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1,CHEMBL1603527,0
+Cc1ccc(CNCc2ccccc2)s1,CHEMBL1377262,0
+Cc1ccc(CNc2nc3ccccc3n3cnnc23)cc1,CHEMBL1325089,0
+Cc1ccc(CS(=O)(=O)c2cn(CC(=O)N(C)c3ccccc3)c3ccccc23)cc1,CHEMBL1358442,0
+Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)CC1,CHEMBL1517414,0
+Cc1ccc(Cl)cc1NC(=O)C(=O)NCC(c1cccnc1)N1CCc2ccccc21,CHEMBL1527348,0
+Cc1ccc(Cn2c(CO)cnc2SCc2ccc(F)cc2)cc1,CHEMBL1591808,0
+Cc1ccc(Cn2ccnc2SCC(=O)Nc2nc3ccccc3s2)cc1,CHEMBL1433566,0
+Cc1ccc(N(C)C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1C,CHEMBL1535926,0
+Cc1ccc(N(Cc2cccs2)C(=O)c2ccc(OC(C)C)cc2)cc1,CHEMBL1473984,0
+Cc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)c(C)c1,CHEMBL1562505,0
+Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)s2)c(C)c1,CHEMBL1441921,0
+Cc1ccc(NC(=O)CSCn2nnc3c(O)nc(Cc4ccc(F)cc4)nc32)c(C)c1,CHEMBL1396573,0
+Cc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(O)n2)cc1C,CHEMBL1458799,0
+Cc1ccc(NC(=O)CSc2nccn2C2CCCC2)cc1Cl,CHEMBL1528803,0
+Cc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl,CHEMBL1577635,0
+Cc1ccc(NC(=O)N2CCC(CN3CCCC3)CC2)c(C)c1,CHEMBL1602377,0
+Cc1ccc(NC(S)=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1,CHEMBL1447755,0
+Cc1ccc(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)c([N+](=O)[O-])c1,CHEMBL1553882,0
+Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)c(C)c1,CHEMBL1473159,0
+Cc1ccc(OCC(=O)NCC(c2ccc(Cl)cc2)N2CCCCC2)cc1,CHEMBL1480888,0
+Cc1ccc(OCC(=O)NCC2(N(C)C)CCCCC2)cc1C,CHEMBL1316542,0
+Cc1ccc(OCC(=O)NCC2(N3CCOCC3)CCCCC2)cc1C,CHEMBL1314410,0
+Cc1ccc(OCCSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1,CHEMBL1512852,0
+Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1C,CHEMBL1479844,0
+Cc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1,CHEMBL1379505,0
+Cc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1,CHEMBL1371202,0
+Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)oc2c1C,CHEMBL1513152,0
+Cc1ccc2c(c1)N(C(=O)Nc1cccc(C)c1C)CCO2,CHEMBL1355880,0
+Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1,CHEMBL1571699,0
+Cc1ccc2cccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2n1,CHEMBL1482141,0
+Cc1ccc2nc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)oc2c1,CHEMBL1573361,0
+Cc1ccc2oc(C(=O)N(Cc3ccccc3F)C3CCS(=O)(=O)C3)c(C)c2c1,CHEMBL1475757,0
+Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(F)cc1)N(c1nc(C)c(C)s1)C3=O,CHEMBL1533743,0
+Cc1ccc2occ(/C=N/NC(N)=S)c(=O)c2c1,CHEMBL3192728,0
+Cc1cccc(C)c1OCC(=O)N(Cc1ccccc1F)C1CCS(=O)(=O)C1,CHEMBL1397809,0
+Cc1cccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1,CHEMBL1374593,0
+Cc1cccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)c1,CHEMBL1515111,0
+Cc1cccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)c1,CHEMBL1338231,0
+Cc1cccc(CSc2nc3cccnc3n2Cc2ccc(C(=O)NCc3ccco3)cc2)c1,CHEMBL1394900,0
+Cc1cccc(N(C)C(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)c1,CHEMBL1477348,0
+Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)c1,CHEMBL1415289,0
+Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)c1C,CHEMBL1561795,0
+Cc1cccc(N2CCn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1,CHEMBL1518389,0
+Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c1C,CHEMBL1316279,0
+Cc1cccc(NC(=O)CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1,CHEMBL3193415,0
+Cc1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1,CHEMBL1551446,0
+Cc1cccc(NC(S)=NNC(=O)COc2ccc(Cl)cc2Cl)c1,CHEMBL1582495,0
+Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)c1C,CHEMBL597242,0
+Cc1cccc(S(=O)(=O)c2cn(C)c3cc(N4CCN(c5ccccc5)CC4)c(F)cc3c2=O)c1,CHEMBL1316166,0
+Cc1cccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCCC(C)C4)c(F)cc3c2=O)c1,CHEMBL1553426,0
+Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1,CHEMBL1358724,0
+Cc1cccc2sc(N)nc12,CHEMBL1343355,0
+Cc1ccccc1-n1c(SCC(=O)c2ccccc2)nnc1-c1ccc(F)cc1,CHEMBL1359746,0
+Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccccc2)s1,CHEMBL1321733,0
+Cc1ccccc1C(OCCN(C)C)c1ccccc1,CHEMBL1201023,0
+Cc1ccccc1Cn1cnc2c(oc3ccccc32)c1=O,CHEMBL1412468,0
+Cc1ccccc1NC(=O)CSc1nnc(-c2cccs2)o1,CHEMBL1523013,0
+Cc1ccccc1NC(=O)c1c(C)oc2ccc(O)c(CN(C)Cc3ccccc3)c12,CHEMBL1395902,0
+Cc1ccccc1NS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,CHEMBL1522355,0
+Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)o1,CHEMBL1411981,0
+Cc1cccn2c(O)c(C(=O)NCCCN3CCCCC3C)c(=O)nc12,CHEMBL1555753,0
+Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3ccc(C)o3)nc2c1,CHEMBL1553378,0
+Cc1ccoc1C(=O)NCCCNC(=O)c1occc1C,CHEMBL1330802,0
+Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,CHEMBL6497,0
+Cc1cs/c(=N\N=C\c2ccccc2)n1Cc1ccco1,CHEMBL3196584,0
+Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(F)cc2)c2ccccc12,CHEMBL1414667,0
+Cc1n[nH]c(O)c1C(c1ccc(-c2ccccc2C(=O)O)o1)c1c(C)n[nH]c1O,CHEMBL1388300,0
+Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)c1cccs1,CHEMBL1436495,0
+Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)NC1C2CC3CC(C2)CC1C3,CHEMBL3392496,0
+Cc1nc(N2CCCC2)c2c(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(C)oc2n1,CHEMBL1472904,0
+Cc1nc(N2CCOCC2)c2c(C(=O)N3CCN(c4ccccc4F)CC3)c(C)oc2n1,CHEMBL1494252,0
+Cc1nc(SCC#N)c2c(C)c(C)sc2n1,CHEMBL1603994,0
+Cc1nc2c(C(=O)NCc3ccccc3Cl)cnn2c(O)c1Cc1cccc(Cl)c1,CHEMBL1477142,0
+Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)NCc1ccc(Cl)cc1,CHEMBL1521824,0
+Cc1nn(-c2ccccn2)c2c1C(=O)C(Br)CC2,CHEMBL1516515,0
+Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)NCc1ccc(OC(C)C)cc1,CHEMBL1375762,0
+Cc1nn(CC(=O)NC2CC2)c(=O)c2cc3cc(F)ccc3n12,CHEMBL1517494,0
+Cc1nnc2c(N3CCN(c4ccccc4F)CC3)nc3ccccc3n12,CHEMBL1565004,0
+Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,CHEMBL1338364,0
+Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,CHEMBL453,0
+Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc2ccccc2c1,CHEMBL1550441,0
+Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,CHEMBL196590,0
+Clc1ccc(Cl)c(Cl)c1,CHEMBL296348,0
+Clc1cccc(Nc2ncnc3c2nc2n3CCCCC2)c1,CHEMBL1567790,0
+Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,CHEMBL17888,0
+Cn1c(=O)c2c(ncn2C)n(C)c1=O,CHEMBL113,0
+Cn1c(C(C#N)C2=C(Cl)C(=O)N(c3ccccc3)C2=O)nc2ccccc21,CHEMBL1426027,0
+Cn1c(SCC(=O)Nc2ccccc2F)nc2c([nH]c3ccccc32)c1=O,CHEMBL1434862,0
+Cn1c2c(c(=O)n(C)c1=O)CN(CCN1CCNCC1)CN2,CHEMBL1421298,0
+Cn1cc(-c2cc3n(n2)CCC(=O)N3CCCC(=O)NCc2ccccc2Cl)c2ccccc21,CHEMBL1395770,0
+Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2,CHEMBL1463659,0
+Cn1ncnc2c(=O)n(C)c(=O)nc1-2,CHEMBL578512,0
+Cn1nnnc1SCCCNCc1ccc(-c2cccc(Cl)c2)o1,CHEMBL1475814,0
+FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1,CHEMBL1324032,0
+Fc1ccc(-c2cn3cc(Cc4ccccc4Cl)sc3n2)cc1,CHEMBL1551502,0
+N#C/C(=C\c1c(Oc2ccc(F)cc2)nc2ccccn2c1=O)c1nc2ccccc2s1,CHEMBL1473471,0
+N#C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2[nH]1,CHEMBL1555171,0
+N#C/C(=C\c1ccc(N2CCOCC2)o1)c1ccccc1,CHEMBL1419714,0
+N#C/C(=C\c1coc2ccc(O)cc2c1=O)C(=O)Nc1nc2ccccc2s1,CHEMBL1383878,0
+N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1,CHEMBL1878162,0
+N#CSCSc1nc2ccccc2s1,CHEMBL1903976,0
+N#Cc1c(N)n(CCOC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12,CHEMBL1299407,0
+N#Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1C#N,CHEMBL1505931,0
+N#Cc1ccc(OCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1,CHEMBL1416545,0
+N#Cc1ccccc1Cn1c(=O)n(CCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21,CHEMBL1552408,0
+N#Cc1nn(-c2cc(Cl)c(-n3ccc4ccc(O)cc43)c(Cl)c2)c(=O)[nH]c1=O,CHEMBL5281233,0
+NC(=O)C1(N2CCCCC2)CCN(C(=O)Nc2ccc(F)cc2F)CC1,CHEMBL1436511,0
+NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,CHEMBL869,0
+NC12CC3CC(CC(C3)C1)C2,CHEMBL1569,0
+NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12,CHEMBL513116,0
+NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,CHEMBL61593,0
+NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccccc2)cc1,CHEMBL254833,0
+NS(=O)(=O)c1ccc(N=Nc2cnc(O)c(O)c2)cc1,CHEMBL1522155,0
+NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1,CHEMBL1320615,0
+N[C@@H](CS(=O)O)C(=O)O,CHEMBL1160508,0
+N[C@H](Cc1ccc(O)c(O)c1)C(=O)O,CHEMBL211670,0
+Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O,CHEMBL1565911,0
+Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,CHEMBL1895005,0
+Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O,CHEMBL1381318,0
+Nc1c2ccccc2nc2ccccc12,CHEMBL1308088,0
+Nc1cc2nsnc2cc1Br,CHEMBL1387843,0
+Nc1ccc(-c2nc3ccc(-c4nc5ccc(N)cc5[nH]4)cc3[nH]2)cc1,CHEMBL578741,0
+Nc1ccc(N2CCOCC2)c2nonc12,CHEMBL1470357,0
+Nc1ccc(O)c(C(=O)O)c1,CHEMBL704,0
+Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,CHEMBL84685,0
+Nc1ccc2cc3ccccc3cc2c1,CHEMBL83154,0
+Nc1nc(N)c(S(=O)(=O)c2ccccc2)c(Nc2ccc(Br)cc2)n1,CHEMBL1370142,0
+Nc1nc2cc(Cl)ccc2o1,CHEMBL472566,0
+O=C(/C=C/c1cnc2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,CHEMBL1541948,0
+O=C(CCCn1c(=O)c2cccn2c2ccccc21)Nc1cccc(Cl)c1,CHEMBL1552195,0
+O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCN(c2cccc(Cl)c2)CC1,CHEMBL1360200,0
+O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1,CHEMBL3191021,0
+O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(Cl)cc1,CHEMBL1558272,0
+O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCCN1CCCCC1,CHEMBL1457502,0
+O=C(CN1CCSc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1,CHEMBL1354461,0
+O=C(CN1CCc2ccccc2C1)NCc1ccco1,CHEMBL1351784,0
+O=C(COC(=O)/C=C/C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2,CHEMBL1379298,0
+O=C(COC(=O)c1c(F)cccc1F)c1ccc[nH]1,CHEMBL1563742,0
+O=C(COc1ccccc1)NCC(c1ccc(Cl)cc1)N1CCOCC1,CHEMBL1603904,0
+O=C(COc1ccccc1)Nc1nccs1,CHEMBL602970,0
+O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1,CHEMBL1482247,0
+O=C(COc1ccccc1Cl)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1,CHEMBL1482917,0
+O=C(COc1ccccc1Cl)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1,CHEMBL1553043,0
+O=C(COc1cccnc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2)CC1,CHEMBL1479322,0
+O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2,CHEMBL1515165,0
+O=C(CSc1nc2c(oc3ccccc32)c(=O)[nH]1)Nc1cccc(Cl)c1,CHEMBL1474284,0
+O=C(CSc1nc2ccccc2n1Cc1c(F)cccc1Cl)N1CCN(c2ccc(F)cc2)CC1,CHEMBL1524821,0
+O=C(CSc1nc2ccccc2s1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O,CHEMBL1538321,0
+O=C(Cc1cc(O)nc(O)n1)NCc1ccc(Cl)cc1,CHEMBL1585437,0
+O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1cccc(Cl)c1,CHEMBL1434572,0
+O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)Nc1cccc(F)c1,CHEMBL1355826,0
+O=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)Nc1ccc(Cl)cc1,CHEMBL1404473,0
+O=C(Cn1ccn(-c2ccc(F)cc2)c(=O)c1=O)NCCc1ccccc1,CHEMBL1565042,0
+O=C(Cn1ccnc1[N+](=O)[O-])NCCO,CHEMBL47405,0
+O=C(Cn1ncn2c(cc3sccc32)c1=O)NCCc1ccccc1,CHEMBL1445021,0
+O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1cccc(Br)c1,CHEMBL1982304,0
+O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)cc1,CHEMBL3191405,0
+O=C(NC(=S)Nc1ccccn1)c1ccco1,CHEMBL1380158,0
+O=C(NC1CCCCC1)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O,CHEMBL480124,0
+O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S+]2[O-],CHEMBL1473936,0
+O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1C(F)(F)F,CHEMBL1592192,0
+O=C(NCCc1ccccc1)c1nnc(Cc2cccc(F)c2)o1,CHEMBL1354955,0
+O=C(NCc1ccccc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1,CHEMBL1362485,0
+O=C(NCc1ccccc1)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2F)cc1,CHEMBL1592989,0
+O=C(NCc1ccccc1)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2,CHEMBL1592923,0
+O=C(NCc1ccccc1Br)C1CCCN(C(=O)N2CCOc3ccccc32)C1,CHEMBL1515440,0
+O=C(NCc1ccccc1Cl)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1,CHEMBL1397650,0
+O=C(NCc1ccco1)c1cc(-c2cccs2)nc2ccccc12,CHEMBL1576484,0
+O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O,CHEMBL1433749,0
+O=C(NCc1cccs1)c1ccc2c(c1)sc1nc(-c3ccccc3)cn12,CHEMBL1436706,0
+O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O,CHEMBL1320230,0
+O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccc([N+](=O)[O-])cc1,CHEMBL1376453,0
+O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1,CHEMBL1524077,0
+O=C(Nc1cc(Cl)ccc1O)c1cc(-c2ccc3c(c2)OCO3)on1,CHEMBL1395521,0
+O=C(Nc1cc(Cl)ccc1O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1,CHEMBL1592084,0
+O=C(Nc1ccc(Cl)cc1)C1CCN(c2nc3ccccc3n3cccc23)CC1,CHEMBL1474753,0
+O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1,CHEMBL1433739,0
+O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,CHEMBL1448,0
+O=C(Nc1cccc(F)c1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,CHEMBL1555203,0
+O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F,CHEMBL1531357,0
+O=C(Nc1cccc(F)c1)c1ccc(Br)o1,CHEMBL1446742,0
+O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O,CHEMBL65374,0
+O=C(Nc1ccccc1)/C(=C\c1cccs1)NC(=O)c1ccccc1,CHEMBL1452120,0
+O=C(Nc1nc(-c2ccc(Br)cc2)ns1)c1ccccc1F,CHEMBL1414750,0
+O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1ccc(Cl)cc1,CHEMBL1370822,0
+O=C(Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1)c1cccc(Cl)c1,CHEMBL1434511,0
+O=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,CHEMBL1366236,0
+O=C(O)C1CN(CCCP(=O)(O)O)CCN1,CHEMBL22304,0
+O=C(O)CNC(=O)c1nc(OC2CCCC2)c2cc(Oc3ccccc3)ccc2c1O,CHEMBL5208263,0
+O=C(O)Cc1cccc(COc2cccc3c2CCC3)c1,CHEMBL5418573,0
+O=C(O)[C@@H]1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl,CHEMBL1906039,0
+O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1,CHEMBL47277,0
+O=C(O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1,CHEMBL279731,0
+O=C(O)c1[nH]c(=O)[nH]c(=O)c1F,CHEMBL1232805,0
+O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O,CHEMBL1428964,0
+O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,CHEMBL418068,0
+O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1,CHEMBL1998302,0
+O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1,CHEMBL1373395,0
+O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1,CHEMBL1424694,0
+O=C(O)c1cccc(N/N=C/C2=C(Cl)c3cc(Cl)ccc3SC2)c1,CHEMBL3196867,0
+O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=C(S)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1,CHEMBL1382785,0
+O=C(OC1CCCCC1)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2,CHEMBL1334684,0
+O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1,CHEMBL1304981,0
+O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1cccc(O)c1,CHEMBL1528787,0
+O=C(OCc1ccccc1)c1ccccc1O,CHEMBL460124,0
+O=C(c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O)N1CCCCC1,CHEMBL481673,0
+O=C(c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O)N1CCOCC1,CHEMBL480916,0
+O=C(c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCOCC1,CHEMBL1478811,0
+O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)N1CCN(c2ccccc2)CC1,CHEMBL1593113,0
+O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S+]2[O-])N1CCOCC1,CHEMBL1521153,0
+O=C1/C(=C/c2nc3ccccc3[nH]2)SC(=S)N1c1ccc(F)cc1,CHEMBL1549893,0
+O=C1C(Cl)=C(N2CCC(C(=O)O)CC2)C(=O)c2ccccc21,CHEMBL1599965,0
+O=C1C(Cl)=C(NC2CCc3ccccc32)C(=O)c2ncccc21,CHEMBL131199,0
+O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21,CHEMBL337173,0
+O=C1C(c2ccncc2)N(CCC2=CCCCC2)C(=O)CN1C1CCCCC1,CHEMBL1393295,0
+O=C1C=CC(=O)c2ccccc21,CHEMBL55934,0
+O=C1CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1,CHEMBL1309765,0
+O=C1CCCC(=O)C1=NNc1c(Cl)cc(Cl)cc1Cl,CHEMBL1502458,0
+O=C1CNC(=S)N1c1nc(-c2ccccc2)cs1,CHEMBL1561548,0
+O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/NN1CCCCC1c1cccnc1,CHEMBL1557593,0
+O=C1NC2=C(CCc3ccccc32)C(c2ccc(Br)cc2)N1,CHEMBL1369578,0
+O=C1SC(Nc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1,CHEMBL1554032,0
+O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1,CHEMBL1353623,0
+O=C1c2ccccc2-c2onc3c(Oc4ccccc4)cc(O)c1c23,CHEMBL1384515,0
+O=C1c2ccccc2C(=O)C12OC2c1ccc(Cl)cc1Cl,CHEMBL1446863,0
+O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,CHEMBL1486465,0
+O=S(=O)(NC1CCCCC1Oc1ccccc1)c1ccccc1,CHEMBL1484923,0
+O=S(=O)(Nc1cc(O)cc2cccnc12)c1ccc(Cl)s1,CHEMBL3392427,0
+O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1,CHEMBL1399234,0
+O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1ccc(Br)cc1,CHEMBL1498694,0
+O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1O,CHEMBL1985327,0
+O=c1[nH]c2ccc(NCc3ccc(-c4cccc(Cl)c4)o3)cc2[nH]1,CHEMBL1435964,0
+O=c1c(Cl)c(Cl)cnn1-c1ccccc1,CHEMBL610198,0
+O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,CHEMBL1512355,0
+O=c1c2ccccc2nc(CSc2nc(O)c3ccccc3n2)n1-c1ccccc1,CHEMBL1401736,0
+O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12,CHEMBL223453,0
+O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1,CHEMBL444449,0
+O=c1ccc2ccc(O)c(O)c2o1,CHEMBL244948,0
+OC1CCCCCCCCCCC1,CHEMBL1872732,0
+OC[C@@H]1CCC[C@H](c2ccc(O)cc2)CC1,CHEMBL4290786,0
+OC[C@H]1CC[C@H](c2ccc(O)cc2)CC1,CHEMBL4526434,0
+Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,CHEMBL75967,0
+Oc1cc(-c2ccc(Cl)cc2)[nH]n1,CHEMBL1492010,0
+Oc1cc(-c2ccccc2)nc2cc(-c3ccc(F)cc3)nn12,CHEMBL1702181,0
+Oc1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1,CHEMBL345635,0
+Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,CHEMBL849,0
+Oc1ccc(/C=N/c2ccc3ncccc3c2)c(O)c1,CHEMBL3192605,0
+Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,CHEMBL33845,0
+Oc1ccc(NCc2ccccc2OCc2ccccc2)cc1,CHEMBL1465049,0
+Oc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1,CHEMBL563294,0
+Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21,CHEMBL1370456,0
+Oc1ccc2ccccc2c1N=Nc1ccc(F)cc1,CHEMBL1327521,0
+S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCOCC1,CHEMBL1424134,0
+S=C(Nc1cccc(Cl)c1)Nc1ccc2c[nH]nc2c1,CHEMBL1485799,0
+[O-][n+]1onc2c1CCC(=N/O)/C2=N\Nc1ccccc1,CHEMBL3191560,0
+c1ccc(CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1,CHEMBL1449836,0
+c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1,CHEMBL1502681,0

topu-lbvs-full/thb/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "thb",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:45.132550",
+  "n_actives_total": 554,
+  "n_inactives_raw": 5540,
+  "n_inactives_working": 5540,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 470,
+  "train_inactives": 4700,
+  "train_total": 5170,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8483754512635379,
+  "val_actives": 84,
+  "val_inactives": 840,
+  "val_total": 924,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15162454873646208,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 20,
+  "test_inactives": 800,
+  "test_total": 820,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1947_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1947_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/thb/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "thb",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.632610",
+  "n_actives_total": 554,
+  "n_inactives_raw": 5540,
+  "n_inactives_working": 5540,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 470,
+  "train_inactives": 4700,
+  "train_total": 5170,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8483754512635379,
+  "val_actives": 84,
+  "val_inactives": 840,
+  "val_total": 924,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15162454873646208,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 20,
+  "test_inactives": 800,
+  "test_total": 820,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1947_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1947_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/thb/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "thb",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.828902",
+  "n_actives_total": 554,
+  "n_inactives_raw": 5540,
+  "n_inactives_working": 5540,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 470,
+  "train_inactives": 4700,
+  "train_total": 5170,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8483754512635379,
+  "val_actives": 84,
+  "val_inactives": 840,
+  "val_total": 924,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15162454873646208,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 20,
+  "test_inactives": 800,
+  "test_total": 820,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1947_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1947_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/thrb/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "thrb",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:45.182733",
+  "n_actives_total": 4330,
+  "n_inactives_raw": 43300,
+  "n_inactives_working": 43300,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3680,
+  "train_inactives": 36800,
+  "train_total": 40480,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498845265588915,
+  "val_actives": 650,
+  "val_inactives": 6500,
+  "val_total": 7150,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15011547344110854,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 104,
+  "test_inactives": 4160,
+  "test_total": 4264,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL204_final_ecfp4.npz",
+  "topu_npz": "CHEMBL204_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/thrb/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "thrb",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.650440",
+  "n_actives_total": 4330,
+  "n_inactives_raw": 43300,
+  "n_inactives_working": 43300,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3680,
+  "train_inactives": 36800,
+  "train_total": 40480,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498845265588915,
+  "val_actives": 650,
+  "val_inactives": 6500,
+  "val_total": 7150,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15011547344110854,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 104,
+  "test_inactives": 4160,
+  "test_total": 4264,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL204_final_ecfp4.npz",
+  "topu_npz": "CHEMBL204_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/thrb/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "thrb",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.849269",
+  "n_actives_total": 4330,
+  "n_inactives_raw": 43300,
+  "n_inactives_working": 43300,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3680,
+  "train_inactives": 36800,
+  "train_total": 40480,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8498845265588915,
+  "val_actives": 650,
+  "val_inactives": 6500,
+  "val_total": 7150,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15011547344110854,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 104,
+  "test_inactives": 4160,
+  "test_total": 4264,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL204_final_ecfp4.npz",
+  "topu_npz": "CHEMBL204_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/trpa1/CHEMBL6007_topUnbiased.csv

@@ -0,0 +1,411 @@
+smiles,ID,is_active
+CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,CHEMBL1086310,1
+CCC(=N/O)/C(C)=C/c1ccc(F)cc1,CHEMBL3697710,1
+CCOC(=O)CBr,CHEMBL1085948,1
+COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,CHEMBL1079664,1
+CS(=O)(=O)SCCN,CHEMBL256738,1
+Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)n(C)c1=O,CHEMBL1946119,1
+Fc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1,CHEMBL3298430,1
+O=C(NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1,CHEMBL4208555,1
+O=C1C2=C(NC(=S)NC2c2cccc(OCCCCO)c2)c2ccccc21,CHEMBL1939833,1
+Oc1ccccc1/C=C/c1ccccc1,CHEMBL2387060,1
+C#CCCCCNC(=O)CI,CHEMBL257362,0
+C(=N/c1ccccc1)\c1ccccc1,CHEMBL1256376,0
+C/C(=C\c1ccccc1)C(=O)Nc1ccccc1C(=O)O,CHEMBL4458679,0
+C/C=C/C(=O)C1=C(C)C=CCC1(C)C,CHEMBL3733030,0
+C/C=C/c1ccc(O)c(OC)c1,CHEMBL193598,0
+C1=Cc2ccccc2Cc2ccccc21,CHEMBL1256340,0
+C1=Cc2ccccc2Oc2ccccc21,CHEMBL1256341,0
+C=C(C)C1CC=C(C=O)CC1,CHEMBL469537,0
+C=C(C)[C@@]1(CC/C(C)=C/CCCc2ccc(CC(=O)O)c[n+]2CC(=O)O)CCC[C@H]1C,CHEMBL5395758,0
+C=C1CCCC(C)(C)C1CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)OC)OO1,CHEMBL513634,0
+C=C1CCCC(C)(C)C1CC[C@]1(C)CC[C@H]([C@@H](C)C(=O)OC)OO1,CHEMBL465146,0
+C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12,CHEMBL88244,0
+C=CCN(CC=C)c1ccc(C(=O)C(NC(=O)c2ccccc2)C(C)C)cc1,CHEMBL2071501,0
+C=CCc1cc(OC)c(OC(C)C(OCC)c2ccc(O)c(OC)c2)c(OC)c1,CHEMBL4069984,0
+C=CCc1cc(OC)c(O[C@@H](C)[C@@H](OCC)c2ccc(O)c(OC)c2)c(OC)c1,CHEMBL4074380,0
+C=CCc1cc(OC)c(O[C@@H](C)[C@H](OCC)c2ccc(O)c(OC)c2)c(OC)c1,CHEMBL4084423,0
+C=CCc1cc(OC)c(O[C@H](C)[C@@H](OCC)c2ccc(O)c(OC)c2)c(OC)c1,CHEMBL4073694,0
+C=CCc1cc(OC)c(O[C@H](C)[C@H](OCC)c2ccc(O)c(OC)c2)c(OC)c1,CHEMBL4092140,0
+C=CCc1ccc(O)c(OC)c1,CHEMBL42710,0
+CC(/C=C/c1ccc(Cl)cc1)=N\O,CHEMBL589871,0
+CC(/C=C/c1ccc(F)cc1)=N\O,CHEMBL3697711,0
+CC(/C=C/c1cccc(Cl)c1)=N/O,CHEMBL594134,0
+CC(/C=C/c1cccc(Cl)c1)=N\O,CHEMBL589875,0
+CC(/C=C/c1ccccc1)=N\O,CHEMBL589794,0
+CC(/C=N/O)=C\c1ccc(C(C)(C)C)cc1,CHEMBL590118,0
+CC(/C=N/O)=C\c1ccc(Cl)cc1,CHEMBL589873,0
+CC(=C\c1cccc(C)c1)/C(C)=N/O,CHEMBL589870,0
+CC(=C\c1cccc([N+](=O)[O-])c1)/C(C)=N/O,CHEMBL593903,0
+CC(=C\c1ccccc1Cl)/C(C)=N/O,CHEMBL602101,0
+CC(=O)CC1(O)C(=O)N(C)c2ccccc21,CHEMBL258012,0
+CC(=O)CCCC(C)(C)C(=O)CC/C(C)=C/CC[C@]1(C)CC[C@H]([C@@H](C)C(=O)O)OO1,CHEMBL552243,0
+CC(=O)OCC(COC(C)=O)OC(C)=O,CHEMBL1489254,0
+CC(=O)OCCC(C)CCC=C(C)C,CHEMBL1453648,0
+CC(C)(C)/C=C/c1cc(O)cc(O)c1,CHEMBL4097887,0
+CC(C)(C)c1ccc(CC(=O)NCC(Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)cc1,CHEMBL4215517,0
+CC(C)(C)c1ccc(OC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1,CHEMBL1079443,0
+CC(C)(C)c1cccc(OC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)c1,CHEMBL1079444,0
+CC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc(CO)c(F)c2)s1,CHEMBL4448147,0
+CC(C)(O)c1cnc(N2C[C@@]3(CC[C@@H](O)[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1,CHEMBL4870326,0
+CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCc1ccc(CC(=O)O)c[n+]1CC(=O)O,CHEMBL5432258,0
+CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)O,CHEMBL1085358,0
+CC(C)=CCC/C(C)=C/CNC(=O)C1CC1,CHEMBL3355308,0
+CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1,CHEMBL307341,0
+CC(C)C(=O)OCCc1ccccc1,CHEMBL3184929,0
+CC(C)C(CNC(=O)C1(c2ccc(Cl)cc2)CCCC1)N1CCC(O)(C(F)(F)F)CC1,CHEMBL4212148,0
+CC(C)C(NC(=O)NCc1ccccc1)C(=O)c1ccc(C#N)cc1,CHEMBL2071515,0
+CC(C)C(NC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1,CHEMBL2071514,0
+CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(N)cc1,CHEMBL2071500,0
+CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(S(C)(=O)=O)cc1,CHEMBL2071499,0
+CC(C)C(NC(=O)c1ccccc1)C(=O)c1cccc(Cl)c1,CHEMBL2071496,0
+CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccccc1,CHEMBL2071492,0
+CC(C)CCC(=O)c1ccoc1,CHEMBL469753,0
+CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccn1,CHEMBL1818211,0
+CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)OC1=O,CHEMBL4079299,0
+CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)OC1=O,CHEMBL4097328,0
+CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1,CHEMBL1094770,0
+CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,CHEMBL470670,0
+CC(C)c1ccc(NC(=O)Cc2cccc3c2C(=O)N(C)C3=O)cc1,CHEMBL1086340,0
+CC(C)c1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1,CHEMBL1944844,0
+CC1(C)C2CCC1(C)C(O)C2,CHEMBL1097205,0
+CC12CCC(CC1=O)C2(C)C,CHEMBL15768,0
+CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,CHEMBL1939987,0
+CC1=C(CC/C(C)=C/CCCc2ccc(CC(=O)O)c[n+]2CC(=O)O)C(C)(C)CCC1,CHEMBL5412580,0
+CC1=C(CC/C(C)=C/CCCc2ccc(CC(=O)O)c[n+]2CCS(=O)(=O)O)C(C)(C)CCC1,CHEMBL5434299,0
+CC1=C(CC/C(C)=C/CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)O)OO2)C(C)(C)CCC1=O,CHEMBL5401727,0
+CC1=C(CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)OO2)C(C)(C)CCC1,CHEMBL3785173,0
+CC1=Nc2ccccc2Oc2ccccc21,CHEMBL1256342,0
+CC1CCC(C(C)C)C(O)C1,CHEMBL256087,0
+CCC(=N\O)/C(C)=C/c1ccc(C(F)(F)F)nc1,CHEMBL1083792,0
+CCC(=N\O)/C(C)=C/c1ccc(C)nc1,CHEMBL1084373,0
+CCC(=N\O)/C(C)=C/c1ccc(F)c(C#N)c1,CHEMBL3701199,0
+CCC(=N\O)/C(C)=C/c1ccc(F)c(C(F)(F)F)c1,CHEMBL3701198,0
+CCC(=N\O)/C(C)=C/c1ccc(F)c(C)c1,CHEMBL3701197,0
+CCC(=N\O)/C(C)=C/c1ccc(OC)nc1,CHEMBL1084370,0
+CCC(=N\O)/C(C)=C/c1cccnc1,CHEMBL1084371,0
+CCC(=N\O)/C(C)=C/c1cnc2ccccc2c1,CHEMBL1084374,0
+CCC(=N\O)/C(C)=C/c1cncc2ccccc12,CHEMBL1083793,0
+CCC(=N\O)/C(C)=C/c1cnccc1C,CHEMBL1083489,0
+CCC(=O)c1sc(-c2cccc(F)c2)nc1O,CHEMBL5269673,0
+CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,CHEMBL1086339,0
+CCC/C=C1\OC(=O)C2=C1CCC=C2,CHEMBL481246,0
+CCC/C=C1\OC(=O)c2ccccc21,CHEMBL249592,0
+CCCC(=O)OCCc1ccccc1,CHEMBL3187974,0
+CCCC(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1,CHEMBL2071594,0
+CCCCC(/C=C/c1ccc(F)cc1)=N\O,CHEMBL3697716,0
+CCCCC(CC)COC(=O)c1ccccc1O,CHEMBL1329203,0
+CCCCCC(=O)OCC(C)C,CHEMBL4647902,0
+CCCCCC(=O)OCCC(C)C,CHEMBL4647691,0
+CCCCCC(O)/C=C/C=O,CHEMBL454280,0
+CCCCCCCC(=O)CC,CHEMBL4642900,0
+CCCCCCCC(=O)OC,CHEMBL3183908,0
+CCCCCCCC(=O)OCC,CHEMBL4633100,0
+CCCCCCCC(=O)OCCC(C)C,CHEMBL4642968,0
+CCCCCCCC1CCC(=O)O1,CHEMBL195827,0
+CCCCCCCC1CCCC(=O)O1,CHEMBL4636895,0
+CCCCCCCCC(=O)OC,CHEMBL1234788,0
+CCCCCCCCC(=O)OCC,CHEMBL3187336,0
+CCCCCCCCC(C)=O,CHEMBL47127,0
+CCCCCCCCCC(=O)OC,CHEMBL2137647,0
+CCCCCCCCCC(=O)OCC,CHEMBL3184829,0
+CCCCCCCCCC(=O)OCCC(C)C,CHEMBL4633592,0
+CCCCCCCCCC(C)=O,CHEMBL1236582,0
+CCCCCCCCCC(C)O,CHEMBL4633278,0
+CCCCCCCCCCC(C)=O,CHEMBL2228472,0
+CCCCCCCCCCCC(=O)OCC,CHEMBL3187842,0
+CCCCCCCCCCCC(C)=O,CHEMBL480097,0
+CCCCCCCCCCCCCC(=O)O,CHEMBL111077,0
+CCCCCCCCCCCCCCCC(=O)OC,CHEMBL335125,0
+CCCCCCCCCCCCO,CHEMBL24722,0
+CCCCCCCCCCCO,CHEMBL444525,0
+CCCCCCCCCCO,CHEMBL25363,0
+CCCCCCCCOC(=O)CCC,CHEMBL4634201,0
+CCCCCCCCOC(C)=O,CHEMBL2228456,0
+CCCCCCCOC(C)=O,CHEMBL2228455,0
+CCCCCCOc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,CHEMBL4083103,0
+CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O,CHEMBL1084643,0
+CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O,CHEMBL1084644,0
+CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O,CHEMBL1083802,0
+CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,CHEMBL465,0
+CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,CHEMBL173443,0
+CCCCN1CCN(c2ncc(C(=O)NCc3ccccc3)c(NC3CC3)n2)CC1,CHEMBL1818216,0
+CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)CC)cc1,CHEMBL4292772,0
+CCCN(C)c1cc(NC(=O)c2c(F)cccc2F)cc(C(F)(F)F)c1,CHEMBL3311193,0
+CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,CHEMBL897,0
+CCCN(CCC)c1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1,CHEMBL3311179,0
+CCCNc1cc(N)cc(C(F)(F)F)c1,CHEMBL3311191,0
+CCCNc1cc(NC(=O)c2ccccn2)cc(C(F)(F)F)c1,CHEMBL3311185,0
+CCCOc1cc(NC(=O)c2c(F)cccc2F)cc(C(F)(F)F)c1,CHEMBL3311194,0
+CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1cc(C(C)(C)C)ccc1O,CHEMBL4290956,0
+CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)(C)C)cc1,CHEMBL4284497,0
+CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)C)cc1,CHEMBL4291934,0
+CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1,CHEMBL1944842,0
+CCNC(=O)c1ccc(CC2C(C)(C)CCCC2(O)C(F)(F)F)cc1,CHEMBL5396560,0
+CCNC(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F,CHEMBL4761535,0
+CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cccc(OC)c1,CHEMBL1939991,0
+CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,CHEMBL464988,0
+CCOC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(C(F)(F)F)cc4)c3n2)CC1,CHEMBL4085233,0
+CCOC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(F)cc4)c3n2)CC1,CHEMBL1496110,0
+CCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1O,CHEMBL4551396,0
+CCOc1ccc(/C=C/c2cc(OCC)cc(OCC)c2)cc1,CHEMBL4093839,0
+CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)NCc1ccccc1Cl,CHEMBL4280678,0
+CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(C(C)(C)C)cc1,CHEMBL4290575,0
+CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(C(C)C)cc1,CHEMBL4294138,0
+CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(Cl)cc1,CHEMBL4287148,0
+CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1cccc(Cl)c1,CHEMBL4279233,0
+CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)(C)C)cc1,CHEMBL4290996,0
+CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)C)cc1,CHEMBL4288977,0
+CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4CCN(C2=O)[C@@H]13,CHEMBL3325765,0
+CC[C@H]1C[C@H]2CN3CC[C@@]4(O)C(=Nc5ccc(OC)cc54)[C@](C(=O)OC)(C2)[C@H]13,CHEMBL3325766,0
+CC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](CO)(C2)[C@H]13,CHEMBL3325768,0
+CC[C@H]1C[C@H]2CN3Cn4c(c(COC)c5ccc(OC)cc54)[C@](C(=O)OC)(C2)[C@H]13,CHEMBL3325769,0
+CCc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1,CHEMBL1086081,0
+CCc1ccc(O)c(OC)c1,CHEMBL3186900,0
+CN(C(=O)Cn1ccc2c1c(=O)n(C)c(=O)n2C)c1ccc(F)cc1,CHEMBL1947273,0
+CN(C)CCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1,CHEMBL1939830,0
+CN(C)CCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1,CHEMBL1939834,0
+CN(C)c1ccc(/C=C/C=N/O)cc1,CHEMBL590846,0
+CN(CC(Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C(=O)C1(c2ccc(Cl)cc2)CCCC1,CHEMBL4205547,0
+CN(c1ccc(Cl)nc1)c1n[nH]c2cc(C(F)(F)F)ccc12,CHEMBL4103736,0
+CN(c1ccc(Cl)nc1)c1nn(C)c2cc(C(F)(F)F)ccc12,CHEMBL4079487,0
+CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4cc(F)c(OC(F)F)c(F)c4)cs3)c2C1=O,CHEMBL1086093,0
+CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4)cs3)c2C1=O,CHEMBL1086091,0
+CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4ccc(I)cc4)cs3)c2C1=O,CHEMBL1083797,0
+CN1CCC(CC(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)N2CCC(O)(C(F)(F)F)CC2)CC1,CHEMBL4203966,0
+CN1CCN(C(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)Cc2ccccc2)CC1,CHEMBL4217257,0
+CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,CHEMBL63756,0
+CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21,CHEMBL81925,0
+CNC(=O)c1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F,CHEMBL3299027,0
+CNC[C@@H]1CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1cc(C)c(F)c(C)c1,CHEMBL3752955,0
+COC(=O)CC[C@H]1N[C@H](C(=O)NCc2ccc(F)cc2)Cc2c1[nH]c1ccccc21,CHEMBL4647464,0
+COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2)N1Cc1ccccc1,CHEMBL4647444,0
+COC(=O)[C@@]12C[C@@H]3C[C@H]([C@H](C)O)[C@@H]1N(CCc1c2[nH]c2ccc(OC)cc12)C3,CHEMBL463317,0
+COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC2=C(C)C(=O)CCC2(C)C)OO1,CHEMBL501721,0
+COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC2=C(C)C(O)CCC2(C)C)OO1,CHEMBL5399068,0
+COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC2=C(C)C(OC)CCC2(C)C)OO1,CHEMBL5436513,0
+COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC2=C(C)CCCC2(C)C)OO1,CHEMBL524897,0
+COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)C(=O)CCC2(C)C)OO1,CHEMBL496650,0
+COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)C(O)CCC2(C)C)OO1,CHEMBL5398011,0
+COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)C(OC)CCC2(C)C)OO1,CHEMBL5441113,0
+COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)CCCC2(C)C)OO1,CHEMBL451159,0
+COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(CO)CCCC2(C)C)OO1,CHEMBL5419990,0
+COC(=O)c1ccccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1,CHEMBL4558012,0
+COC(=O)c1ccccc1NC(=O)/C(C)=C/c1ccccc1,CHEMBL4581992,0
+COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Br)cc1,CHEMBL4444141,0
+COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C(F)(F)F)cc1,CHEMBL4554194,0
+COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C)cc1,CHEMBL4564768,0
+COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1,CHEMBL4437962,0
+COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(F)cc1,CHEMBL4463790,0
+COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(N(C)C)cc1,CHEMBL4438689,0
+COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1,CHEMBL4461508,0
+COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OC(C)=O)cc1,CHEMBL4514721,0
+COC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1,CHEMBL4588544,0
+COC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1Cl,CHEMBL4569976,0
+COC(=O)c1ccccc1NC(=O)CCOc1ccccc1,CHEMBL4527901,0
+COCCCOc1cc(C2NC(=S)NC3=C2C(=O)c2ccccc23)ccn1,CHEMBL3314483,0
+COCCCOc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1,CHEMBL1939827,0
+COCCCOc1cccc([C@@H]2NC(=S)Nc3c2oc2ncccc32)c1,CHEMBL3314491,0
+COCCCOc1ccnc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1,CHEMBL3314481,0
+COCCNC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NCC(C)C,CHEMBL1818212,0
+COCOc1ccc(/C=C/c2cc(OCOC)cc(OCOC)c2)cc1,CHEMBL4076590,0
+COc1cc(/C=C/C(=O)O)ccc1OC/C=C(\C)CCC=C(C)C,CHEMBL221960,0
+COc1cc(/C=C/C=O)ccc1OC/C=C(\C)CCC=C(C)C,CHEMBL1800813,0
+COc1cc(/C=C/c2ccccc2)cc(OC)c1,CHEMBL188181,0
+COc1cc(C(=O)C(O)CO)ccc1O,CHEMBL590536,0
+COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)cc(OC)c1O,CHEMBL4469429,0
+COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F,CHEMBL4555711,0
+COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2,CHEMBL492828,0
+COc1cc(O)cc(/C=C/c2ccccc2)c1,CHEMBL186366,0
+COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,CHEMBL243664,0
+COc1ccc(/C=C(C)/C(C)=N/O)cc1,CHEMBL594133,0
+COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,CHEMBL415324,0
+COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,CHEMBL291501,0
+COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1OC,CHEMBL473518,0
+COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1,CHEMBL296411,0
+COc1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1,CHEMBL4515858,0
+COc1ccc(CCNC(=O)Cn2cnc3c(C)cccc3c2=O)cc1,CHEMBL3786008,0
+COc1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1,CHEMBL1944841,0
+COc1ccc(NC(=O)c2cc(O)cc(O)c2)cc1,CHEMBL4090371,0
+COc1ccc(OC)c(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1,CHEMBL1939975,0
+COc1ccc(Oc2ncnc3[nH]ccc23)cc1,CHEMBL3298498,0
+COc1ccc2ncnc(Oc3ccc(F)cc3F)c2c1,CHEMBL3297859,0
+COc1cccc(C2C3=C(NC(=S)N2C)c2ccccc2C3=O)c1,CHEMBL1939824,0
+COc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1OC,CHEMBL1939974,0
+COc1cccc(CCNC(=O)Cn2cnc3c(C)cccc3c2=O)c1,CHEMBL3785109,0
+COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1,CHEMBL122413,0
+COc1ccccc1/C=C/C(=O)Nc1ccccc1C(=O)O,CHEMBL4446136,0
+COc1ccccc1C1NC(=S)NC2=C1C(=O)c1ccccc12,CHEMBL1939983,0
+COc1ccccc1CCNC(=O)Cn1cnc2c(C)cccc2c1=O,CHEMBL3786654,0
+COc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)NCc1ccccc1Cl,CHEMBL4280173,0
+COc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(C(C)(C)C)cc1,CHEMBL4276743,0
+COc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(C(C)C)cc1,CHEMBL4287403,0
+COc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)(C)C)cc1,CHEMBL4280337,0
+COc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)C)cc1,CHEMBL4294370,0
+COc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(Cl)cc1,CHEMBL4290979,0
+COc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1cccc(Cl)c1,CHEMBL4290814,0
+C[C@H](c1cc(F)cc(F)c1)N(C(=O)c1ccccc1)[C@@H](C(N)=O)c1ccccc1,CHEMBL3971179,0
+C[C@H]1[C@H](F)C[C@@H](N(COP(=O)(O)O)Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1,CHEMBL4096911,0
+Cc1c(Cc2ccc(Cl)c(Cl)c2)c(=O)oc2cc(O)ccc12,CHEMBL3716221,0
+Cc1cc(C(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F,CHEMBL3753486,0
+Cc1cc(S(=O)(=O)N2[C@H](CN(C)C)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F,CHEMBL3754680,0
+Cc1cc(S(=O)(=O)N2[C@H](CNCC(F)(F)F)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F,CHEMBL3753331,0
+Cc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,CHEMBL4557362,0
+Cc1ccc(CNC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1,CHEMBL1945687,0
+Cc1ccc(Oc2ncnc3[nH]ccc23)c(C)c1,CHEMBL3298435,0
+Cc1ccc(Oc2ncnc3[nH]ccc23)cc1,CHEMBL3298433,0
+Cc1ccc2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)cnc2c1,CHEMBL3785326,0
+Cc1cccc(Nc2ccccc2C(=O)O)c1C,CHEMBL686,0
+Cc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)cnc12,CHEMBL3785171,0
+Cc1ccccc1Oc1ncnc2[nH]ccc12,CHEMBL3298434,0
+Cc1cnccc1/N=N/c1ccccc1,CHEMBL5079492,0
+Cc1nc(C(=O)NCC(Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)c(C(F)(F)F)o1,CHEMBL4204640,0
+Cc1ncccc1C(=O)N([C@@H]1CCc2c(F)cc(Cl)cc21)[C@@H](C(N)=O)c1ccccc1,CHEMBL4750971,0
+Cc1nn2c(O)cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc2c1-c1ccc(Cl)cc1,CHEMBL4060387,0
+Cc1nn2c(O)cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc2c1-c1ccc(F)cc1,CHEMBL4060400,0
+Cc1noc(C(C)C)c1C(=O)NC1C(=O)c2ccc(Cl)cc2CC1(C)C,CHEMBL2071596,0
+Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C,CHEMBL2418811,0
+Clc1cc(Cl)cc(/C=C/c2ccccc2)c1,CHEMBL4088443,0
+Clc1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1,CHEMBL178733,0
+Clc1ccc(/C=C/c2ccccc2)cc1,CHEMBL2251571,0
+Clc1ccc(Oc2ncnc3[nH]ccc23)cc1,CHEMBL3298495,0
+Cn1c(=O)c2c(ccn2CC(=O)NCCCc2ccccc2)n(C)c1=O,CHEMBL1945488,0
+Cn1c(=O)c2c(ccn2CC(=O)NCCc2ccccc2)n(C)c1=O,CHEMBL1945281,0
+Cn1c(=O)c2c(ccn2CC(=O)NCc2ccccc2)n(C)c1=O,CHEMBL1945280,0
+Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)n(C)c1=O,CHEMBL1945279,0
+Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(C3CCCCC3)cc2)n(C)c1=O,CHEMBL1944848,0
+Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(F)c(F)c2)n(C)c1=O,CHEMBL1944837,0
+Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(F)cc2F)n(C)c1=O,CHEMBL1944836,0
+Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(N3CCOCC3)cc2)n(C)c1=O,CHEMBL1944849,0
+Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)n(C)c1=O,CHEMBL1944843,0
+Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(SC(F)(F)F)cc2)n(C)c1=O,CHEMBL1944840,0
+Cn1c(=O)c2c(ccn2CC(=O)Nc2cccc(I)c2)n(C)c1=O,CHEMBL1947276,0
+Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(I)cc3)cs2)n(C)c1=O,CHEMBL1945690,0
+Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccccc3)cs2)n(C)c1=O,CHEMBL1945688,0
+Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n(C)c1=O,CHEMBL1086530,0
+Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3cccc(Cl)c3)cs2)n(C)c1=O,CHEMBL1086338,0
+Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3cccc(F)c3)cs2)n(C)c1=O,CHEMBL1082280,0
+Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccccc3)cs2)n(C)c1=O,CHEMBL1083146,0
+Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccccc3F)cs2)n(C)c1=O,CHEMBL1083145,0
+Cn1c(Cl)cnc1CNc1ccc2sncc2c1,CHEMBL4876211,0
+Cn1ccc2c(Oc3ccc(F)cc3F)ncnc21,CHEMBL3298587,0
+Cn1nc(Nc2ccc(Cl)nc2)c2ccc(C(F)(F)F)cc21,CHEMBL4068678,0
+FC(F)(F)c1ccc2c(Nc3ccc(C(F)(F)F)nc3)n[nH]c2c1,CHEMBL4072661,0
+Fc1cc(F)c(Oc2ncnc3[nH]ccc23)c(F)c1,CHEMBL3298323,0
+Fc1ccc(-c2ccc3[nH]ncc3c2)c(C(F)(F)F)c1,CHEMBL3298247,0
+Fc1ccc(Cc2ncnc3[nH]ccc23)cc1,CHEMBL3298504,0
+Fc1ccc(Nc2ncnc3[nH]ccc23)cc1,CHEMBL3298503,0
+Fc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1,CHEMBL3297753,0
+Fc1ccc(Oc2ccncn2)c(F)c1,CHEMBL3298586,0
+Fc1ccc(Oc2ncnc3cc[nH]c23)c(F)c1,CHEMBL3298687,0
+Fc1ccc(Oc2ncnc3ccccc23)c(F)c1,CHEMBL3297860,0
+Fc1ccc(Oc2ncnc3ccoc23)c(F)c1,CHEMBL3298688,0
+Fc1ccc(Oc2ncnc3occc23)c(F)c1,CHEMBL3298689,0
+Fc1cccc(Oc2ncnc3[nH]ccc23)c1,CHEMBL3298502,0
+Fc1ccccc1Oc1ncnc2[nH]ccc12,CHEMBL3298501,0
+N#Cc1ccc(NC2CCCCC2(O)C(F)(F)F)cc1C(F)(F)F,CHEMBL5428534,0
+N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1,CHEMBL3218114,0
+N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F,CHEMBL3218118,0
+N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1F,CHEMBL4164465,0
+N#Cc1ccc(Oc2ncnc3[nH]ccc23)cc1,CHEMBL3298496,0
+N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)c(Cl)c1,CHEMBL4439190,0
+N#Cc1ccc2c(c1)C[C@H](CO)N[C@@H]2c1cc(F)cc(Cl)c1,CHEMBL5192928,0
+NC(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N\O,CHEMBL590119,0
+NC(=O)CI,CHEMBL276727,0
+NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,CHEMBL1288652,0
+Nc1cccc(/N=N/c2ccccc2)c1,CHEMBL5094338,0
+O/N=C/C=C/c1ccc(C(F)(F)F)cc1,CHEMBL590845,0
+O/N=C/C=C/c1ccc(Cl)cc1,CHEMBL589872,0
+O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccccc1C(=O)O,CHEMBL4446849,0
+O=C(/C=C/c1ccc(F)cc1)Nc1ccccc1C(=O)O,CHEMBL4562546,0
+O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1C(=O)O,CHEMBL4516367,0
+O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)O,CHEMBL4461696,0
+O=C(/C=C/c1ccccc1)Nc1ccccc1C(=O)O,CHEMBL1081755,0
+O=C(CCCCC1CCSS1)NCCCS(=O)(=O)O,CHEMBL4065195,0
+O=C(CCc1ccccc1)Nc1ccccc1C(=O)O,CHEMBL492219,0
+O=C(CNC(=O)c1ccccc1)c1ccc(Cl)cc1,CHEMBL2071598,0
+O=C(Cn1cnc2ccccc2c1=O)NCCc1ccc(Cl)cc1,CHEMBL3785898,0
+O=C(NC1(C(=O)c2ccc(Cl)cc2)CCC1)c1ccccc1,CHEMBL2071597,0
+O=C(NCC(Cc1ccc(F)cc1)N1CC2CCC1C2)C1(c2ccc(F)cc2)CC1,CHEMBL4204745,0
+O=C(NCC(Cc1ccc(F)cc1)N1CCC(O)C1)C1(c2ccc(F)cc2)CCCC1,CHEMBL4216418,0
+O=C(NCC(Cc1ccc(F)cc1)N1CCC2(C1)CC2(F)F)C1(c2ccc(F)cc2)CCCC1,CHEMBL4211963,0
+O=C(NCC(Cc1ccc(F)cc1)N1CCC2(CC1)COC2)C1(c2ccc(F)cc2)CCCC1,CHEMBL4216934,0
+O=C(NCC(Cc1ccccc1)N1CCN(c2ccccn2)CC1)C1(c2ccc(Cl)cc2)CCCC1,CHEMBL4217118,0
+O=C(NCC(c1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CC1,CHEMBL4217779,0
+O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(Cc2ccc3ccccc3n2)CC1,CHEMBL1087396,0
+O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(Cc2ccccn2)CC1,CHEMBL1076467,0
+O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(c2ncccc2C(F)(F)F)CC1,CHEMBL1087395,0
+O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(c2ncccc2Cl)CC1,CHEMBL1087767,0
+O=C(NCc1ccc(F)cc1)[C@@H]1Cc2c([nH]c3ccccc23)CN1,CHEMBL4644158,0
+O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCOCC1,CHEMBL2164371,0
+O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1,CHEMBL2164389,0
+O=C(NCc1ccccc1)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)nc1NC1CC1,CHEMBL1818213,0
+O=C(NCc1ccccc1)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NC1CC1,CHEMBL1818215,0
+O=C(Nc1ccc(O)cc1)c1cc(O)cc(O)c1,CHEMBL2426750,0
+O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(Br)c1O2,CHEMBL2443063,0
+O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(Cl)c1O2,CHEMBL2443061,0
+O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(F)c1O2,CHEMBL2443079,0
+O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@H](O)c1cccc(Br)c1O2,CHEMBL2443062,0
+O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@H](O)c1cccc(F)c1O2,CHEMBL2443078,0
+O=C(Nc1ccc2[nH]ncc2c1)N1CCN(c2cccc(Cl)c2Cl)CC1,CHEMBL5197704,0
+O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1,CHEMBL513789,0
+O=C(O)C1CCCCN1C(=O)/C=C/c1ccccc1,CHEMBL4586540,0
+O=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1,CHEMBL242002,0
+O=C(O)c1ccc(/N=N/c2ccccc2)cc1,CHEMBL273753,0
+O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1,CHEMBL4241349,0
+O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1,CHEMBL3353597,0
+O=C(O)c1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1,CHEMBL1939973,0
+O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccc3ccccc3n2)CC1,CHEMBL1088297,0
+O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccn2)CC1,CHEMBL1088296,0
+O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1,CHEMBL1079559,0
+O=C(Oc1ccc(Cl)cc1)N1CCN(Cc2ccc3ccccc3n2)CC1,CHEMBL1087766,0
+O=C(Oc1ccc(Cl)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1,CHEMBL1079737,0
+O=C(Oc1cccc(-c2ccccc2)c1)N1CCN(c2ncccc2Cl)CC1,CHEMBL1079442,0
+O=C(Oc1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1,CHEMBL1079736,0
+O=C(c1sc(-c2cccc(F)c2)nc1O)N1CCCO1,CHEMBL5285661,0
+O=C(c1sc(-c2ccccc2O)nc1O)N1CCCO1,CHEMBL5286892,0
+O=C1C=C(O)C(=O)c2ccccc21,CHEMBL240963,0
+O=C1CCC2(CCN(C(CNC(=O)C3(c4ccc(F)cc4)CC3)Cc3ccc(F)cc3)CC2)N1,CHEMBL4209088,0
+O=C1CCCC2=C1C(c1ccccc1)NC(S)=N2,CHEMBL1364775,0
+O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccccc1C(F)(F)F,CHEMBL4530872,0
+O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O,CHEMBL258405,0
+O=C1NC2=C(C(=O)c3ccccc32)C(c2ccccc2)N1,CHEMBL1567258,0
+O=C1N[C@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12,CHEMBL4649088,0
+O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)N1Cc1ccc(F)cc1,CHEMBL4647674,0
+O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=O)N1c1cccc(C(F)(F)F)c1,CHEMBL4648953,0
+O=C1c2ccc(F)cc2CN1[C@@H]1CCCC[C@]1(O)C(F)(F)F,CHEMBL5397294,0
+O=S(=O)(c1ccc(F)cn1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1,CHEMBL3754609,0
+O=S(=O)(c1ccccc1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1,CHEMBL3754775,0
+O=S(=O)(c1cccnc1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1,CHEMBL3753761,0
+O=[N+]([O-])c1ccc(Oc2ncnc3[nH]ccc23)cc1,CHEMBL3298497,0
+O=c1c2ccccc2sn1CCc1ccccc1,CHEMBL2391916,0
+O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,CHEMBL100259,0
+OC(F)(F)[C@@]1(O)CCCC[C@H]1Cc1c[nH]c2ccccc12,CHEMBL5431088,0
+Oc1cc(O)cc(/C=C/C2CCCCC2)c1,CHEMBL4076367,0
+Oc1cc(O)cc(/C=C/c2cc(Br)c(O)c(Br)c2)c1,CHEMBL4083810,0
+Oc1cc(O)cc(/C=C/c2cc(O)c(O)c(O)c2)c1,CHEMBL2260735,0
+Oc1cc(O)cc(/C=C/c2ccc(Cl)cc2)c1,CHEMBL3827411,0
+Oc1cc(O)cc(/C=C/c2ccc(OCC3CCCCC3)cc2)c1,CHEMBL4069894,0
+Oc1cc(O)cc(/C=C/c2ccc(OCc3ccccc3)cc2)c1,CHEMBL4075706,0
+Oc1cc(O)cc(/C=C/c2ccc3c(c2)OCO3)c1,CHEMBL4085005,0
+Oc1cc(O)cc(/C=C/c2cccc3ccccc23)c1,CHEMBL4105290,0
+Oc1cc(O)cc(/C=C/c2ccccc2O)c1,CHEMBL3354302,0
+Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2,CHEMBL391997,0
+Oc1ccc(-c2cc(O)cc(O)c2)cc1,CHEMBL575014,0
+Oc1ccc(/C=C/c2cc(Br)c(O)c(Br)c2)cc1,CHEMBL4064244,0
+Oc1ccc(/C=C/c2ccc(O)c(O)c2)cc1,CHEMBL329033,0
+Oc1ccc(/C=C/c2ccccc2)cc1,CHEMBL195624,0
+Oc1ccc(/N=N/c2ccccc2)cc1,CHEMBL79759,0
+Oc1ccc(CCc2cc(O)cc(O)c2)cc1,CHEMBL111234,0
+Oc1ccc(CN=C=S)cc1,CHEMBL3593946,0
+Oc1cccc(/C=C/c2cc(O)cc(O)c2)c1,CHEMBL99852,0
+Oc1cccc(/N=N/c2ccccc2)c1,CHEMBL5075961,0
+S=C(NCc1ccccc1)NCc1ccccc1,CHEMBL1388908,0
+S=C1NC2=C(CCC2)C(c2ccccc2)N1,CHEMBL1939989,0
+S=C1NC2=C(CCCC2)C(c2ccccc2)N1,CHEMBL1939986,0
+S=C1NC2=C(CCc3ccccc32)C(c2ccccc2)N1,CHEMBL1939988,0
+SC1=NC(c2ccccc2)=CC(c2ccccc2)N1,CHEMBL1492420,0
+SC1=NC2=C(CCC/C2=C\c2ccccc2)C(c2ccccc2)N1,CHEMBL1469047,0
+c1ccc(-c2ccc3[nH]ncc3c2)cc1,CHEMBL3298236,0
+c1ccc(/N=N/c2ccncc2)cc1,CHEMBL5079197,0
+c1ccc2c(c1)cnc1ccccc12,CHEMBL504941,0

topu-lbvs-full/trpa1/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "trpa1",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:45.240829",
+  "n_actives_total": 621,
+  "n_inactives_raw": 6210,
+  "n_inactives_working": 6210,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 527,
+  "train_inactives": 5270,
+  "train_total": 5797,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8486312399355878,
+  "val_actives": 94,
+  "val_inactives": 940,
+  "val_total": 1034,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15136876006441224,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL6007_final_ecfp4.npz",
+  "topu_npz": "CHEMBL6007_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/trpa1/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "trpa1",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.671563",
+  "n_actives_total": 621,
+  "n_inactives_raw": 6210,
+  "n_inactives_working": 6210,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 527,
+  "train_inactives": 5270,
+  "train_total": 5797,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8486312399355878,
+  "val_actives": 94,
+  "val_inactives": 940,
+  "val_total": 1034,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15136876006441224,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL6007_final_ecfp4.npz",
+  "topu_npz": "CHEMBL6007_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/trpa1/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "trpa1",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.871644",
+  "n_actives_total": 621,
+  "n_inactives_raw": 6210,
+  "n_inactives_working": 6210,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 527,
+  "train_inactives": 5270,
+  "train_total": 5797,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8486312399355878,
+  "val_actives": 94,
+  "val_inactives": 940,
+  "val_total": 1034,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15136876006441224,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL6007_final_ecfp4.npz",
+  "topu_npz": "CHEMBL6007_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/try1/CHEMBL209_topUnbiased.csv

@@ -0,0 +1,657 @@
+smiles,ID,is_active
+CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)CCCN=C(N)N,CHEMBL417682,1
+CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1,CHEMBL180857,1
+CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(N)cc1,CHEMBL355466,1
+COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCC(C(C)=O)CC3)cc2c1,CHEMBL317076,1
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(CN)c2)n1,CHEMBL134736,1
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN,CHEMBL116258,1
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O,CHEMBL47920,1
+N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2cccc(Cl)c2)C(=O)c2nccs2)C1,CHEMBL84084,1
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3C[C@H]4C[C@@H](OC(=O)N5CCN(C(=O)NCc6ccc(NC(=N)N)cc6)CC5)C[C@H]4C3)CC2)cc1,CHEMBL308074,1
+N=C(N)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1,CHEMBL288862,1
+N=C(N)c1ccc(OCCOc2ccc(C(=N)N)cc2)cc1,CHEMBL1204158,1
+N=C(N)c1cccc(C(=O)N[C@@H](CC(=O)OC2CCCCC2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL265304,1
+N=C(N)c1cccc(C2Oc3ccccc3N(CCCCCN)C2=O)c1,CHEMBL133171,1
+NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F,CHEMBL151939,1
+O=C(CCNC(=O)c1ccccc1)OC(=O)CCNC(=O)c1ccccc1,CHEMBL134440,1
+O=C1O[C@H]2CCC[C@@H]2[C@@H]1Cc1ccccc1,CHEMBL101030,1
+C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1ccc2ccnc(N)c2c1,CHEMBL63041,0
+C/N=C(/N)CCCC[C@H]1C(=O)O[C@H]2Cc3ccc(-c4ccc(O)cc4)cc3[C@@H]21,CHEMBL337306,0
+C/N=C(/N)c1cccc(C2Oc3ccccc3N(CCCCCN3C(C)CCCC3C)C2=O)c1,CHEMBL131796,0
+C=C1CC(c2ccc(NC(=N)N)cc2)C/C(=C\I)O1,CHEMBL1159957,0
+C=C1CC(c2ccc(NC(=N)N)cc2)CC(=C)O1,CHEMBL1159958,0
+C=C1CCC(C(C)C)C(=O)O1,CHEMBL31624,0
+C=C1CCC(c2ccc(NC(=N)N)cc2)C(=O)O1,CHEMBL1159948,0
+C=C1C[C@H](c2ccc(NC(=N)N)cc2)[C@@H](NC(=O)c2ccccc2)C(=C)O1,CHEMBL1159918,0
+C=C1O/C(=C/I)C[C@H](c2ccc(NC(=N)N)cc2)[C@H]1NC(=O)c1ccccc1,CHEMBL1159951,0
+CC(/C=C/C=C/c1ccccc1)=C1/SC(=S)N(CC(=O)O)C1=O,CHEMBL113821,0
+CC(=N)N(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL174791,0
+CC(=N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL176243,0
+CC(=N)N1CCC(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCN(C(C)=N)CC5)CC4)CCC3)CC2)CC1,CHEMBL77326,0
+CC(=N)N1CCC(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCC5CCN(C(C)=N)CC5)CC4)CCC3)CC2)CC1,CHEMBL309395,0
+CC(=N)N1CCC(Oc2ccc(N(C/C=C/c3cc(C(=N)N)ccc3O)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1,CHEMBL26240,0
+CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1,CHEMBL423656,0
+CC(=N)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1,CHEMBL176210,0
+CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1,CHEMBL3617968,0
+CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,CHEMBL1464,0
+CC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1,CHEMBL267681,0
+CC(=O)N[C@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1,CHEMBL349545,0
+CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(F)c([N+](=O)[O-])c1,CHEMBL84417,0
+CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,CHEMBL419292,0
+CC(=O)OCCC/C(=C1/SC(=S)N(CC(=O)O)C1=O)c1ccc(Br)cc1,CHEMBL333397,0
+CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,CHEMBL218394,0
+CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1,CHEMBL166536,0
+CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)ncc2C1,CHEMBL164221,0
+CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1,CHEMBL4112323,0
+CC(C)C1CC/C(=C/Br)OC1=O,CHEMBL417130,0
+CC(C)C1CC/C(=C\Br)OC1=O,CHEMBL284750,0
+CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C,CHEMBL168471,0
+CC(C)C[C@H](NC(=O)C1CCCCC1)C(=O)O,CHEMBL335497,0
+CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN,CHEMBL2371644,0
+CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN,CHEMBL2371642,0
+CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N,CHEMBL3143647,0
+CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN,CHEMBL3143642,0
+CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCN,CHEMBL3143643,0
+CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N,CHEMBL3143649,0
+CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCCN)C(C)C,CHEMBL2371625,0
+CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCN)C(C)C,CHEMBL2371655,0
+CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C,CHEMBL2371651,0
+CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1,CHEMBL308232,0
+CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCCCN,CHEMBL3143639,0
+CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCCN,CHEMBL3143646,0
+CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N,CHEMBL3143648,0
+CC(C)C[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1,CHEMBL316383,0
+CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1,CHEMBL368238,0
+CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1,CHEMBL182597,0
+CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1,CHEMBL182746,0
+CC(C)NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F,CHEMBL434659,0
+CC(C)[C@@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)NCC1CCC(CN)CC1,CHEMBL350793,0
+CC(C)[C@@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1,CHEMBL101654,0
+CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@H]21,CHEMBL2368616,0
+CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21,CHEMBL554013,0
+CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3cnc(CNC4CC4)cn3)[C@H]21,CHEMBL543416,0
+CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]21,CHEMBL542949,0
+CC(C)[C@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)NCC1CCC(CN)CC1,CHEMBL160076,0
+CC(C)[C@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1,CHEMBL330207,0
+CC(C)[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1,CHEMBL315959,0
+CC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)(c1ccccc1)c1ccccc1,CHEMBL543648,0
+CC(O)Cc1ccc2ccc(=O)oc2c1,CHEMBL1161381,0
+CC1(C)CNc2c(cccc2S(=O)(=O)NC(Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1,CHEMBL39086,0
+CC1=C(CC(=O)NCc2cc(Cl)ccc2CN)C(=O)N(NCc2cccc(C(=O)O)c2)CC1,CHEMBL4443619,0
+CC1=C(CC(=O)NCc2cc(Cl)ccc2CN)C(=O)N(NCc2ccccc2)CC1,CHEMBL4455063,0
+CC1CC(c2ccc3[nH]c(-c4ccc(Br)s4)nc3c2)=NNC1=O,CHEMBL124427,0
+CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccc(C(=N)N)cc2)Oc2ccccc21,CHEMBL130420,0
+CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccc(C(=N)NO)cc2)Oc2ccccc21,CHEMBL130967,0
+CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccc(C(=N)S)cc2)Oc2ccccc21,CHEMBL131876,0
+CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)NN3CCOCC3)c2)Oc2ccccc21,CHEMBL336394,0
+CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)NO)c2)Oc2ccccc21,CHEMBL134137,0
+CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccccc2)Oc2ccccc21,CHEMBL132528,0
+CC1CCCCN1C(=O)N(Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1,CHEMBL39760,0
+CC1CCCCN1C(=O)N(Cc1ccc(C(=N)NO)cc1)NS(=O)(=O)c1ccc2ccccc2c1,CHEMBL37857,0
+CC1CCN(C(=O)C(Cc2cc3c(N)nccc3s2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CHEMBL315892,0
+CC1CCN(C(=O)N(Cc2ccc(C(=N)NO)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CHEMBL39911,0
+CC1CCN(C(=O)N(Cc2cccc(C(=N)NO)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CHEMBL38491,0
+CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,CHEMBL1166,0
+CCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1,CHEMBL3786896,0
+CCC(C)C(NC(=O)CCc1ccc(O)cc1)C(=O)N1CCN(CCOC(=O)C2CCCN2)CC1,CHEMBL349388,0
+CCC(C)[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1,CHEMBL312887,0
+CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1,CHEMBL168401,0
+CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1,CHEMBL264623,0
+CCCCCC(NC(=O)CCC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)CCC,CHEMBL131794,0
+CCCCCCOC(=O)c1ccc(CN)cc1,CHEMBL147399,0
+CCCCN(C)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12,CHEMBL170223,0
+CCCCN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C(=N)N)C2)C(=O)c2nccs2)[C@H](Cc2ccccc2)C1=O,CHEMBL309298,0
+CCCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12,CHEMBL354492,0
+CCCCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12,CHEMBL166995,0
+CCCCOC(=O)c1ccc(CN)cc1,CHEMBL147525,0
+CCCC[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1,CHEMBL82060,0
+CCCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12,CHEMBL355622,0
+CCCOC(=O)c1ccc(CN)cc1,CHEMBL147339,0
+CCCS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1,CHEMBL8135,0
+CCCS(=O)(=O)Nc1ccc(C)n(CC(=O)NCC2CCc3nc(N)sc3C2)c1=O,CHEMBL109228,0
+CCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1,CHEMBL122023,0
+CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC(C)CC,CHEMBL314777,0
+CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1,CHEMBL86453,0
+CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1,CHEMBL87150,0
+CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,CHEMBL231813,0
+CCC[C@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O,CHEMBL275110,0
+CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL369177,0
+CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1,CHEMBL441468,0
+CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@@H]2OC(=O)C(CCCCC(=N)N)[C@@H]32)c1,CHEMBL136969,0
+CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2C(CCCCC(=N)N)C(=O)O[C@H]2C3)c1,CHEMBL344171,0
+CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(C(=O)N(C)C)[C@H]2C3)c1,CHEMBL47143,0
+CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(COC(C)=O)[C@H]2C3)c1,CHEMBL46993,0
+CCN(CC)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL174870,0
+CCN(CC)c1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c1,CHEMBL330460,0
+CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1,CHEMBL42039,0
+CCNC(=O)Cn1/c(=N\C(=N)N)sc2cc(O)ccc21,CHEMBL2047999,0
+CCNC(=O)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3cc(-c4cccc(C(=O)N(CC)CC)c4)ccc3C[C@@H]21,CHEMBL45032,0
+CCNC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1,CHEMBL8356,0
+CCNc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-],CHEMBL312944,0
+CCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12,CHEMBL166790,0
+CCOC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1,CHEMBL366647,0
+CCOC(=O)CCC(=O)N(C/C=C/c1cc(C(=N)N)ccc1O)c1ccc(OC2CCN(C(C)=N)CC2)c(C(F)(F)F)c1,CHEMBL26299,0
+CCOC(=O)CCC(=O)N(C/C=C/c1cccc(C(=N)N)c1)c1ccc(OC2CCN(C(C)=N)CC2)c(C(F)(F)F)c1,CHEMBL26287,0
+CCOC(=O)CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL175125,0
+CCOC(=O)CNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1,CHEMBL306309,0
+CCOC(=O)CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1,CHEMBL309068,0
+CCOC(=O)Cc1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1,CHEMBL310265,0
+CCOC(=O)NCc1cccc(-c2ccc(C(=O)N[C@H](C)[C@@H](Cc3cccc(C(=N)N)c3)C(=O)OC)cc2)c1,CHEMBL295745,0
+CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-],CHEMBL84492,0
+CCSc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-],CHEMBL84103,0
+CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,CHEMBL4525964,0
+CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O,CHEMBL2370338,0
+CC[C@H](C)[C@H](NC(=O)C(O)Cc1ccc(O)c(Cl)c1)C(=O)N1C2CC(OS(=O)(=O)O)CCC2C[C@H]1C(=O)NCCCCN=C(N)N,CHEMBL3085288,0
+CC[C@H](C)[C@H](NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1C2CC(OS(=O)(=O)O)CCC2C[C@H]1C(=O)NCCCCN=C(N)N,CHEMBL3085289,0
+CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O,CHEMBL207990,0
+CN(C)C(=N)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1,CHEMBL279486,0
+CN(C)C1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL369023,0
+CN(C)CCN(C1CCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCCC1CCOC1CCN(C(=N)N)CC1,CHEMBL310978,0
+CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL369086,0
+CN(C)Cc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F,CHEMBL359449,0
+CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,CHEMBL558198,0
+CN(C)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL176671,0
+CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCC3)cccc12,CHEMBL170488,0
+CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)OCCCCl)cccc12,CHEMBL355047,0
+CN(C1CCCOC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1,CHEMBL310771,0
+CN(CC(=O)NCc1ccc(CN)cc1)C(=O)OCc1ccc(COC(=O)N(C)CC(=O)NCc2ccc(CN)cc2)cc1,CHEMBL80210,0
+CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1,CHEMBL74955,0
+CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccc2c(c1)OCO2)C(=O)[C@@H](CCN=C(N)N)NS(=O)(=O)Cc1ccccc1,CHEMBL74023,0
+CN(CC(=O)O)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL175142,0
+CN(CCC1CCNCC1)C(=O)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CCC2)CC1,CHEMBL406737,0
+CN(CCN(C)C(=N)N)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL177109,0
+CN(CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL176856,0
+CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)N,CHEMBL174558,0
+CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCN1,CHEMBL355807,0
+CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCO1,CHEMBL366358,0
+CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCS1,CHEMBL176757,0
+CN(Cc1ccc(CN(C)C(=O)CCC(=O)NCc2ccc(CN)cc2)cc1)C(=O)CCC(=O)NCc1ccc(CN)cc1,CHEMBL79822,0
+CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(C#N)cc1,CHEMBL354119,0
+CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,CHEMBL165875,0
+CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1Br,CHEMBL169044,0
+CN/N=C/c1ccc2ccc(=O)oc2c1,CHEMBL156411,0
+CN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C(=N)N)C2)C(=O)c2nccs2)[C@@H](Cc2ccc3ccccc3c2)C1=O,CHEMBL84127,0
+CN1CCC(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)CC1,CHEMBL77361,0
+CN1CCN(C(=O)c2ccc(NC(=O)COc3cccc(C(=N)N)c3)cc2)CC1,CHEMBL421873,0
+CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1,CHEMBL176268,0
+CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1,CHEMBL294121,0
+CNC1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL368494,0
+CNCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL175014,0
+CNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL425858,0
+CNCc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(CNC)cc5)CC4)CCC3)CC2)cc1,CHEMBL307479,0
+CNCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F,CHEMBL147171,0
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N,CHEMBL95054,0
+CO/N=C/c1ccc2ccc(=O)oc2c1,CHEMBL157127,0
+COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1,CHEMBL352135,0
+COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12,CHEMBL166674,0
+COC(=O)CC1(C(=O)Nc2cccc(C(=N)N)c2)CC(c2ccc(C(=N)N)cc2)=NO1,CHEMBL94761,0
+COC(=O)CN1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3ccccc3C[C@@H]21,CHEMBL295211,0
+COC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21,CHEMBL158689,0
+COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1,CHEMBL46414,0
+COC(=O)[C@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1,CHEMBL19075,0
+COC(=O)c1cc2ccccc2cc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1,CHEMBL298259,0
+COC(=O)c1ccc(CN)cc1,CHEMBL148986,0
+COCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL176451,0
+COCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12,CHEMBL352883,0
+COCCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12,CHEMBL167053,0
+CONC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1,CHEMBL347640,0
+CO[C@H]1[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C(=O)[C@@]1(C)O,CHEMBL327402,0
+COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c1C,CHEMBL329908,0
+COc1cc(C2Oc3ccccc3N(CCCCCN3C(C)CCCC3C)C2=O)cc(OC)c1OC,CHEMBL423883,0
+COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c(CN)c1,CHEMBL151201,0
+COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(CN)c1,CHEMBL148718,0
+COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1,CHEMBL146793,0
+COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1,CHEMBL151627,0
+COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1,CHEMBL149583,0
+COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c(CN)c1,CHEMBL151750,0
+COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1,CHEMBL149260,0
+COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)cc1,CHEMBL355992,0
+COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1,CHEMBL345731,0
+COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1,CHEMBL139788,0
+COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1CN,CHEMBL358604,0
+COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)cc1,CHEMBL146982,0
+COc1ccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1,CHEMBL340577,0
+COc1ccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1N,CHEMBL122456,0
+COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1,CHEMBL55210,0
+COc1ccc(C(=O)OC[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1,CHEMBL13769,0
+COc1ccc(C2=NOC(CNS(C)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)cc1,CHEMBL268129,0
+COc1ccc(C2Oc3ccccc3N(CCCCCN3C(C)CCCC3C)C2=O)cc1,CHEMBL131448,0
+COc1ccc(C2Oc3ccccc3N(CCCCCN3C(C)CCCC3C)C2=O)cc1OC,CHEMBL131321,0
+COc1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C(=N)N)C3)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1,CHEMBL84536,0
+COc1ccc(OC)c(S(=O)(=O)N[C@H]2CCCCN(CC(=O)CC3CCN(C(=N)N)CC3)C2=O)c1,CHEMBL351306,0
+COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3c(=O)o2)cc1,CHEMBL166801,0
+COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3c(=O)s2)cc1,CHEMBL354991,0
+COc1ccc([C@H]2C[C@@]23N=C(c2ccccc2)OC3=O)cc1,CHEMBL82996,0
+COc1ccc2cc(-n3nc(C)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)ccc2c1,CHEMBL435765,0
+COc1ccc2cc(S(=O)(=O)NC(Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)ccc2c1,CHEMBL334257,0
+COc1ccc2cc(S(=O)(=O)NN(Cc3ccc(C(=N)NO)cc3)C(=O)N3CCC(C)CC3)ccc2c1,CHEMBL39590,0
+COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(C)CC3)ccc2c1,CHEMBL40043,0
+COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)NO)c3)C(=O)N3CCCCC3C)ccc2c1,CHEMBL41359,0
+COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)NO)c3)C(=O)N3CCCCCC3)ccc2c1,CHEMBL289331,0
+COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1,CHEMBL1907672,0
+COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1,CHEMBL331943,0
+COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCN(C)CC3)cc2c1,CHEMBL419881,0
+COc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4c(N)nccc4c3)C(=O)N3CCC(C)CC3)cc2c1,CHEMBL419153,0
+COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cc5c(N)nccc5s4)C3=O)cc2c1,CHEMBL83532,0
+COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1,CHEMBL419490,0
+COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1,CHEMBL86343,0
+COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1,CHEMBL315218,0
+COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2n1,CHEMBL93431,0
+COc1cccc(-c2ccc3c(c2)C[C@@H]2OC(=O)C(C)(CCCCC(=N)N)[C@@H]32)c1,CHEMBL344421,0
+COc1cccc(-c2ccc3c(c2)C[C@@H]2OC(=O)C(CCCCC(=N)N)[C@@H]32)c1,CHEMBL335589,0
+COc1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL357739,0
+COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1,CHEMBL19798,0
+COc1ccccc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1,CHEMBL151629,0
+COc1cccnc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O,CHEMBL342994,0
+COc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1,CHEMBL342109,0
+CS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1,CHEMBL7626,0
+CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1,CHEMBL356065,0
+CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,CHEMBL554926,0
+CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CCCN)c(F)c1,CHEMBL343472,0
+CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CCN)c(F)c1,CHEMBL423759,0
+CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)c(F)c1,CHEMBL146910,0
+CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)cc1,CHEMBL348441,0
+CSCC[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)O,CHEMBL20698,0
+C[C@@H](NC(=O)OCc1ccc(COC(=O)N[C@H](C)C(=O)NCc2ccc(CN)cc2)cc1)C(=O)NCc1ccc(CN)cc1,CHEMBL310289,0
+C[C@H](C(=O)N[C@H]1CCCC(C(=N)N)C1O)N1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O,CHEMBL342709,0
+C[C@H](N)C(=O)N1CCCCC1P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,CHEMBL423148,0
+C[C@H](N)C(=O)N1CCC[C@H]1P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,CHEMBL338267,0
+C[C@H](N)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1,CHEMBL552804,0
+C[C@H](NC(=O)OCc1ccc(COC(=O)N[C@@H](C)C(=O)NCc2ccc(CN)cc2)cc1)C(=O)NCc1ccc(CN)cc1,CHEMBL80149,0
+C[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](C[C@@H]1CCCN(C(=N)N)C1)C(=O)c1nccs1,CHEMBL402843,0
+C[N+](C)(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL174499,0
+C[N+]1(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CCCC1,CHEMBL426416,0
+C[n+]1cccc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)c3ccccc3)ccc21,CHEMBL16472,0
+Cc1c(C)c(S(=O)(=O)NCC(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c2c1OC(C)(C)CC2,CHEMBL350114,0
+Cc1c(C)c(S(=O)(=O)NNC(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c2c1OC(C)(C)CC2,CHEMBL351865,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1,CHEMBL20766,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN)cc2F)n(-c2cc3ccccc3cc2F)n1,CHEMBL20934,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1,CHEMBL20604,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C#N)n1,CHEMBL297251,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(=N)N(C)C)n1,CHEMBL416820,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(=N)N)n1,CHEMBL44764,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(=O)O)n1,CHEMBL42702,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C2=NCCN2)n1,CHEMBL295297,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2CN)n1,CHEMBL297423,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2CO)n1,CHEMBL416097,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2F)n1,CHEMBL41982,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2O)n1,CHEMBL431127,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1,CHEMBL44830,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(N)(=O)=O)n1,CHEMBL295034,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(O)cc2)n1,CHEMBL358488,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1,CHEMBL279519,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(O)ccc3c2)n1,CHEMBL44753,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccccc3c2)n1,CHEMBL47250,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(O)c2)n1,CHEMBL151122,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2)n1,CHEMBL139121,0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2O)n1,CHEMBL356261,0
+Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1,CHEMBL20918,0
+Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2F)n1,CHEMBL21052,0
+Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1,CHEMBL281175,0
+Cc1cc(O)cc2sc(NC(=N)N)nc12,CHEMBL2048003,0
+Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1,CHEMBL37637,0
+Cc1cc(Oc2ccc(C(=N)N)cc2)nc2cc(CC(=O)O)ccc12,CHEMBL420747,0
+Cc1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c1,CHEMBL92865,0
+Cc1ccc(C2Oc3ccccc3N(CCCCCN3C(C)CCCC3C)C2=O)cc1,CHEMBL130507,0
+Cc1ccc(CN)cc1NC(=O)CN1CCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O,CHEMBL104064,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CN=C(N)NC1,CHEMBL19811,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C,CHEMBL274968,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CCN,CHEMBL116202,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)c(F)c1,CHEMBL19619,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(CN)c1,CHEMBL117147,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(Cl)c1,CHEMBL296041,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1,CHEMBL117365,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1CCN,CHEMBL117387,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1CN,CHEMBL116015,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1N,CHEMBL119779,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1,CHEMBL19767,0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1nc(CN)cs1,CHEMBL19037,0
+Cc1ccc(S(=O)(=O)NCC(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)cc1,CHEMBL162185,0
+Cc1ccc2ccc(=O)oc2c1,CHEMBL346541,0
+Cc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O,CHEMBL92964,0
+Cc1ccnc(CNC(=O)Cn2c(C#N)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F,CHEMBL422299,0
+Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1,CHEMBL142153,0
+Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1F,CHEMBL341909,0
+Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c1,CHEMBL142224,0
+Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F,CHEMBL143824,0
+Cc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1,CHEMBL142370,0
+Cc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F,CHEMBL142240,0
+Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)cn1,CHEMBL19740,0
+Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccn1,CHEMBL356296,0
+Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ncccc1F,CHEMBL143879,0
+Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccccn1,CHEMBL143853,0
+Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F,CHEMBL141889,0
+Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)cn1,CHEMBL19689,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCC1CN=C(N)NC1,CHEMBL417635,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C,CHEMBL19548,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1c[nH]c2nccc-2c1,CHEMBL168176,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1,CHEMBL167995,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1,CHEMBL19644,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1,CHEMBL422387,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2n1,CHEMBL164924,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2cc[nH]c2c1,CHEMBL166530,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccccn1,CHEMBL143060,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cccnc1,CHEMBL143880,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccn2ccnc2c1,CHEMBL166602,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccncc1,CHEMBL347993,0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1,CHEMBL19438,0
+Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1c[nH]c2nccc-2c1,CHEMBL167755,0
+Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1,CHEMBL355314,0
+Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1,CHEMBL355730,0
+Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2n1,CHEMBL164333,0
+Cc1nc(C(=O)C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)[C@H]2CC[C@H](N)CC2)sc1C(=O)O,CHEMBL3084830,0
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)CC2,CHEMBL273861,0
+Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](Cc1ccccc1)C2,CHEMBL10545,0
+Cc1nc(N)ccc1CNC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O,CHEMBL48929,0
+Cc1nc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O,CHEMBL19728,0
+Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O,CHEMBL283945,0
+Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O,CHEMBL19527,0
+Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O,CHEMBL18759,0
+Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O,CHEMBL19071,0
+Cc1ncccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O,CHEMBL145076,0
+Cn1c(C(=O)[C@H](CC2CCCN(C(=N)N)C2)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)nc2ccccc21,CHEMBL170490,0
+Cn1c(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)nc2ccccc21,CHEMBL168411,0
+Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21,CHEMBL422706,0
+Cn1cc2c(n1)CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C2,CHEMBL168164,0
+Cn1ccnc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,CHEMBL179964,0
+Cn1ccnc1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21,CHEMBL256030,0
+N#Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F,CHEMBL143024,0
+N/C(=N\O)c1ccc(CC(=O)CN2C(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)CCO4)CCc3ccccc32)cc1,CHEMBL351038,0
+N/C(=N\O)c1ccc(CN(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCCCC2)cc1,CHEMBL38467,0
+N/C(=N\O)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,CHEMBL36960,0
+N/C(=N\O)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1,CHEMBL39587,0
+N/C(=N\O)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1,CHEMBL157479,0
+N/C(=N\O)c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1,CHEMBL39078,0
+N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NC(=O)NS(=O)(=O)c3ccccc3)C2=O)C1O,CHEMBL140760,0
+N=C(N)CCCCC1C(=O)O[C@H]2Cc3cc(-c4ccc(O)cc4)ccc3[C@H]12,CHEMBL137233,0
+N=C(N)CCCCC1C(=O)O[C@H]2Cc3cc(-c4cccc(-c5ccccc5)c4)ccc3[C@H]12,CHEMBL136957,0
+N=C(N)CCCCC1C(=O)O[C@H]2Cc3cc(-c4ccccc4)ccc3[C@H]12,CHEMBL132857,0
+N=C(N)CCCCC1C(=O)O[C@H]2Cc3ccc(-c4cccc(-c5ccccc5)c4)cc3[C@H]12,CHEMBL137331,0
+N=C(N)CCCCC1C(=O)O[C@H]2Cc3ccc(-c4ccccc4)cc3[C@H]12,CHEMBL344234,0
+N=C(N)CCCC[C@H]1C(=O)N[C@H]2Cc3ccccc3[C@@H]21,CHEMBL46649,0
+N=C(N)CCC[C@H]1C(=O)O[C@H]2Cc3ccccc3[C@@H]21,CHEMBL136980,0
+N=C(N)N1CCC(CC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CC5CCN(C(=N)N)CC5)CC4)CCC3)CC2)CC1,CHEMBL75635,0
+N=C(N)N1CCC(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCN(C(=N)N)CC5)CC4)CCC3)CC2)CC1,CHEMBL77043,0
+N=C(N)N1CCC(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCC5CCN(C(=N)N)CC5)CC4)CCC3)CC2)CC1,CHEMBL77949,0
+N=C(N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)CC1,CHEMBL17715,0
+N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCOCC2)CC1,CHEMBL79416,0
+N=C(N)N1CCC([C@@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)CC1,CHEMBL115236,0
+N=C(N)N1CCCC(C[C@@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)C1,CHEMBL116297,0
+N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccc(O)cc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1,CHEMBL420589,0
+N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2CC2CCCCC2)C(=O)c2nccs2)C1,CHEMBL311947,0
+N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2CCc2ccccc2)C(=O)c2nccs2)C1,CHEMBL84461,0
+N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2ccc(Cl)cc2)C(=O)c2nccs2)C1,CHEMBL83549,0
+N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2cccnc2)C(=O)c2nccs2)C1,CHEMBL86220,0
+N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)N2CCCCC2)C1,CHEMBL83437,0
+N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1,CHEMBL314791,0
+N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(Cc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1,CHEMBL84083,0
+N=C(N)N1CCCC(C[C@H](NC(=O)CN2CC(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1,CHEMBL309931,0
+N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2ccccc2)C(=O)c2nccs2)C1,CHEMBL256394,0
+N=C(N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1,CHEMBL138877,0
+N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccccc2)NS(=O)(=O)Cc2ccccc2)C1O,CHEMBL117777,0
+N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cncc(Br)c2)NC(=O)OCc2ccccc2)C1O,CHEMBL323833,0
+N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nccc3ccccc23)NC(=O)OCc2ccccc2)C1O,CHEMBL115378,0
+N=C(N)NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1,CHEMBL138783,0
+N=C(N)NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc2ncccc2c1,CHEMBL17227,0
+N=C(N)NCCC[C@H](NC(=O)CN1C(=O)CN(CCCc2ccccc2)C(=O)[C@H]1Cc1ccccc1)C(=O)O,CHEMBL83040,0
+N=C(N)NCCC[C@H](NC(=O)CN1C(=O)CN(CCCc2ccccc2)C(=O)[C@H]1Cc1ccccc1)C(N)=O,CHEMBL310802,0
+N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nc2ccccc2s1,CHEMBL352928,0
+N=C(N)NCCC[C@H](NC(=O)c1ccc2ccccc2c1O)C(=O)N1CCCC1C(N)=O,CHEMBL127894,0
+N=C(N)NCc1ccc(C2CC/C(=C\I)OC2=O)cc1,CHEMBL1159943,0
+N=C(N)Nc1ccc(CC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)Cc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)cc1,CHEMBL309830,0
+N=C(N)Nc1ccc(CCC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)cc1,CHEMBL306622,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)CCCCC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1,CHEMBL307427,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)CCCCCC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1,CHEMBL76796,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)CCCCCCC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1,CHEMBL311655,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)CCCCCCCC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1,CHEMBL75972,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)CCCCCCCCC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1,CHEMBL76883,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)OCC34CCC(COC(=O)N5CCN(C(=O)NCc6ccc(NC(=N)N)cc6)CC5)(CC3)CC4)CC2)cc1,CHEMBL432172,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)OC[C@H]3C4C=CC(CC4)[C@@H]3COC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1,CHEMBL77007,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)OC[C@H]3CC[C@H](COC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CC3)CC2)cc1,CHEMBL308632,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)OCc3ccc(COC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)cc3)CC2)cc1,CHEMBL75750,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCC5CCNCC5)CC4)CCC3)CC2)cc1,CHEMBL308630,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCCCn5ccnc5)CC4)CCC3)CC2)cc1,CHEMBL263557,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCCn5ccnc5)CC4)CCC3)CC2)cc1,CHEMBL80502,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCn5ccnc5)CC4)CCC3)CC2)cc1,CHEMBL76967,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCNc5ccncc5)CC4)CCC3)CC2)cc1,CHEMBL312463,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCc5ccc(N)nc5)CC4)CCC3)CC2)cc1,CHEMBL310412,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCC5CCNCC5)CC4)CCC3)CC2)cc1,CHEMBL78173,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1,CHEMBL311043,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCCC5CCNCC5)CC4)CCC3)CC2)cc1,CHEMBL77998,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCCCCN)CC4)CCC3)CC2)cc1,CHEMBL42900,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCCCN)CC4)CCC3)CC2)cc1,CHEMBL80930,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCCN)CC4)CCC3)CC2)cc1,CHEMBL307637,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccncc5)CC4)CCC3)CC2)cc1,CHEMBL263244,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NC[C@H]5CC[C@@H](N)CC5)CC4)CCC3)CC2)cc1,CHEMBL77182,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NC[C@H]5CC[C@H](N)CC5)CC4)CCC3)CC2)cc1,CHEMBL308763,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(N)cc5)CC4)CCC3)CC2)cc1,CHEMBL80878,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)cc1,CHEMBL46809,0
+N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccccc5)CC4)CCC3)CC2)cc1,CHEMBL79655,0
+N=C(N)Nc1nc2cc(Cl)c(O)cc2s1,CHEMBL2048000,0
+N=C(N)Nc1nc2cc(Cl)ccc2s1,CHEMBL2048001,0
+N=C(N)Nc1nc2ccc(O)cc2s1,CHEMBL2047997,0
+N=C(N)Nc1nc2cccc(Cl)c2s1,CHEMBL2048002,0
+N=C(N)c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1,CHEMBL423723,0
+N=C(N)c1ccc(CCC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1,CHEMBL448786,0
+N=C(N)c1ccc(CCC(CC(=O)O)c2cccc(C(=N)N)c2)cc1,CHEMBL347586,0
+N=C(N)c1ccc(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1,CHEMBL310760,0
+N=C(N)c1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1,CHEMBL80872,0
+N=C(N)c1ccc(CN(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCCCC2)cc1,CHEMBL43017,0
+N=C(N)c1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1,CHEMBL298256,0
+N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1,CHEMBL312145,0
+N=C(N)c1ccc(C[C@H](N)C(=O)C2CCCCN2C(=O)[C@@H](N)S(=O)(=O)c2cccc3ccccc23)cc1,CHEMBL92820,0
+N=C(N)c1ccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)cc1,CHEMBL93480,0
+N=C(N)c1ccc(NC(=O)CC2CC(c3ccc(C(=N)N)cc3)=NO2)cc1,CHEMBL94799,0
+N=C(N)c1ccc(NC(=O)CC2CC(c3cccc(C(=N)N)c3)=NO2)cc1,CHEMBL97842,0
+N=C(N)c1ccc(NCCNc2ccc(C(=N)N)cc2N)c(N)c1,CHEMBL1204160,0
+N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1,CHEMBL420369,0
+N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccc3)cc2)c1,CHEMBL71578,0
+N=C(N)c1ccc(O)c(CCCNC(=O)c2cc3ccc(Cl)cc3s2)c1,CHEMBL70660,0
+N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3c[nH]cn3)cc2)c1,CHEMBL303211,0
+N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1,CHEMBL70328,0
+N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ccccc3)cc2)c1,CHEMBL70400,0
+N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ccccn3)s2)c1,CHEMBL68101,0
+N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ncc[nH]3)cc2)c1,CHEMBL72820,0
+N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1,CHEMBL328893,0
+N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccnc(Cl)c4s3)C2=O)c1,CHEMBL93151,0
+N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccncc4s3)C2=O)c1,CHEMBL92530,0
+N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4cnccc4s3)C2=O)c1,CHEMBL330011,0
+N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2N)c(N)c1,CHEMBL1204151,0
+N=C(N)c1ccc2[nH]c(-c3cc(-c4nn[nH]n4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL73178,0
+N=C(N)c1ccc2[nH]c(-c3cc(Br)ccc3O)nc2c1,CHEMBL94254,0
+N=C(N)c1ccc2[nH]c(-c3cc(C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL307381,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(-c5nn[nH]n5)c4)c3O)cc2c1,CHEMBL430990,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(C(=O)O)c4)c3O)cc2c1,CHEMBL76130,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(Cl)c4)c3O)cc2c1,CHEMBL310933,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(N)c4)c3O)cc2c1,CHEMBL73162,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(OP(=O)(O)O)c4)c3O)cc2c1,CHEMBL74177,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL76325,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4ccccc4)c3O)cc2c1,CHEMBL73411,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(N)C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL73299,0
+N=C(N)c1ccc2[nH]c(-c3cc(CCC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL73118,0
+N=C(N)c1ccc2[nH]c(-c3cc(CCOP(=O)(O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL72231,0
+N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])ccc3O)nc2c1,CHEMBL92250,0
+N=C(N)c1ccc2[nH]c(-c3ccc4ccccc4c3O)nc2c1,CHEMBL319997,0
+N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)cc2c1,CHEMBL321510,0
+N=C(N)c1ccc2[nH]c(-c3ccccc3)nc2c1,CHEMBL96917,0
+N=C(N)c1ccc2[nH]c(-c3ccccc3O)nc2c1,CHEMBL433501,0
+N=C(N)c1ccc2c(c1)c(CC(=O)O)cn2CC(=O)N1CCC(Cc2ccccc2)CC1,CHEMBL366643,0
+N=C(N)c1ccc2c(c1)ncn2CC(=O)N1CCC(Cc2ccccc2)CC1,CHEMBL368131,0
+N=C(N)c1ccc2c(c1)ncn2CC(=O)Nc1ccc(-c2ccccc2)cc1,CHEMBL141259,0
+N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(C(=O)c3ccccc3)CC2)c1,CHEMBL177038,0
+N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(C(O)c3ccccc3)CC2)c1,CHEMBL173765,0
+N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(Cc3cccc(F)c3)CC2)c1,CHEMBL170063,0
+N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(Cc3ccccc3)CC2)c1,CHEMBL174456,0
+N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(Cc3ccccc3F)CC2)c1,CHEMBL367626,0
+N=C(N)c1ccc2c(cnn2CC(=O)N2CCC(Cc3ccccc3)CC2)c1,CHEMBL173612,0
+N=C(N)c1cccc(-c2cc(CC(=O)O)cc(-c3cc4cc(C(=N)N)ccc4[nH]3)c2O)c1,CHEMBL421303,0
+N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL100067,0
+N=C(N)c1cccc(C(=O)NCC(=O)NCC2CCC(CN)CC2)c1,CHEMBL20912,0
+N=C(N)c1cccc(C(=O)NCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL264870,0
+N=C(N)c1cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL98306,0
+N=C(N)c1cccc(C(=O)N[C@@H](CCC(=O)OC2CCCCC2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL433004,0
+N=C(N)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCC(CN)CC2)c1,CHEMBL423420,0
+N=C(N)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL100722,0
+N=C(N)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCCC2)c1,CHEMBL101734,0
+N=C(N)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCC(CN)CC2)c1,CHEMBL349134,0
+N=C(N)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,CHEMBL100619,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1,CHEMBL314754,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)nc4s3)C2=O)c1,CHEMBL330582,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1,CHEMBL90741,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)nc4c3)C2=O)c1,CHEMBL93190,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(N)nc4c3)C2=O)c1,CHEMBL92893,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cccnc4c3)C2=O)c1,CHEMBL93741,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccnc(N)c4c3)C2=O)c1,CHEMBL93740,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccncc4c3)C2=O)c1,CHEMBL327636,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cnccc4c3)C2=O)c1,CHEMBL92345,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(Cl)ccc4c3)C2=O)c1,CHEMBL431461,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(N)ccc4c3)C2=O)c1,CHEMBL92614,0
+N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ncccc4c3)C2=O)c1,CHEMBL92406,0
+N=C(N)c1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)c1,CHEMBL77344,0
+N=C(N)c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1,CHEMBL327254,0
+N=C(N)c1cccc(N[C@H](C(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccccc2)c1,CHEMBL341510,0
+N=C(N)c1cccc(OC(C(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2ccccc2)c1,CHEMBL311168,0
+N=C(N)c1cccc(OC(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)c2ccccc2)c1,CHEMBL74199,0
+N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCC3C(=O)O)cc2)c1,CHEMBL75453,0
+N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1,CHEMBL75452,0
+N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1,CHEMBL72971,0
+N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1,CHEMBL431192,0
+N=C1NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL172360,0
+N=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL367953,0
+NC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1,CHEMBL366894,0
+NC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21,CHEMBL422365,0
+NC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1,CHEMBL267438,0
+NC(N)=NCCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL97651,0
+NC(N)=NCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL330369,0
+NC(N)=NCCCCNC(=O)C1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL95081,0
+NC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1,CHEMBL96254,0
+NC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL63033,0
+NC(N)=NCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL433200,0
+NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL44500,0
+NC(N)=NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl,CHEMBL136752,0
+NC1=NCCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL174731,0
+NC1=NCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL175033,0
+NC1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1,CHEMBL367340,0
+NCC12CCC(CNC(=O)N3CCN(C(=O)O[C@H]4CCC[C@@H](OC(=O)N5CCN(C(=O)NCC67CCC(CN)(CC6)CC7)CC5)CCC4)CC3)(CC1)CC2,CHEMBL312023,0
+NCCCCCCN(CCCCCCN)C1CSCCC1=O,CHEMBL318854,0
+NCCCCCCNC(=O)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCCCCCCN)CC3)CCC2)CC1,CHEMBL307927,0
+NCCCCCNC(=O)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCCCCCN)CC3)CCC2)CC1,CHEMBL308764,0
+NCCCCNC(=O)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCCCCN)CC3)CCC2)CC1,CHEMBL77183,0
+NCCc1ccc(CC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)Cc5ccc(CCN)cc5)CC4)CCC3)CC2)cc1,CHEMBL75679,0
+NCCc1ccc(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccc(CCN)cc5)CC4)CCC3)CC2)cc1,CHEMBL307597,0
+NCCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL118077,0
+NC[C@H]1CC[C@H](CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NC[C@H]5CC[C@H](CN)CC5)CC4)CCC3)CC2)CC1,CHEMBL263454,0
+NCc1ccc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)cc1F,CHEMBL4440518,0
+NCc1ccc(C(=O)NCCc2ccccc2)cc1,CHEMBL357538,0
+NCc1ccc(C(=O)NCc2ccccc2)cc1,CHEMBL149190,0
+NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,CHEMBL174968,0
+NCc1ccc(C(=O)Nc2cccc3ccccc23)cc1,CHEMBL151826,0
+NCc1ccc(C(=O)Nc2ccccc2)cc1,CHEMBL149837,0
+NCc1ccc(C(=O)O)cc1,CHEMBL328875,0
+NCc1ccc(C(=O)OCCCc2ccccc2)cc1,CHEMBL355985,0
+NCc1ccc(C(=O)OCCc2ccccc2)cc1,CHEMBL148656,0
+NCc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1,CHEMBL147170,0
+NCc1ccc(C(=O)OCc2ccccc2)cc1,CHEMBL147284,0
+NCc1ccc(C(N)=O)cc1,CHEMBL149440,0
+NCc1ccc(CNC(=O)CCC(=O)NCc2ccc(CNC(=O)CCC(=O)NCc3ccc(CN)cc3)cc2)cc1,CHEMBL76733,0
+NCc1ccc(CNC(=O)CCCC(=O)NCc2ccc(CNC(=O)CCCC(=O)NCc3ccc(CN)cc3)cc2)cc1,CHEMBL306537,0
+NCc1ccc(CNC(=O)CNC(=O)OCc2ccc(COC(=O)NCC(=O)NCc3ccc(CN)cc3)cc2)cc1,CHEMBL310290,0
+NCc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(CN)cc5)CC4)CCC3)CC2)cc1,CHEMBL431969,0
+NCc1ccc(OCc2ccccc2)cc1,CHEMBL146898,0
+NCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1,CHEMBL321145,0
+NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1,CHEMBL148944,0
+NCc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL324349,0
+NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1,CHEMBL174750,0
+N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1,CHEMBL42495,0
+N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1,CHEMBL108202,0
+N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCCCc1c[nH]cn1,CHEMBL92945,0
+N[C@H](CC1CCCCC1)C(=O)N1[C@H](C(=O)NCCCc2c[nH]cn2)C[C@@H]2CCCC[C@@H]21,CHEMBL96888,0
+N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1,CHEMBL423266,0
+N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1,CHEMBL321130,0
+N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1,CHEMBL116597,0
+N[C@H]1CC[C@H](CC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)CC1,CHEMBL350117,0
+Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)ccc1Cl,CHEMBL123272,0
+Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Cl)ccc1Cl,CHEMBL333806,0
+Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)ccc1Cl,CHEMBL124834,0
+Nc1cc(-n2nnnc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2F)ccc1Cl,CHEMBL122902,0
+Nc1cc(C2=NOC(CNC=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl,CHEMBL8090,0
+Nc1cc(C2=NOC(CNS(=O)(=O)CC(F)(F)F)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl,CHEMBL269393,0
+Nc1cc(C2=NOC(CNS(=O)(=O)Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl,CHEMBL268329,0
+Nc1cc(C2=NOC(CNS(=O)(=O)c3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl,CHEMBL269065,0
+Nc1cc(C2=NOC(CNS(N)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl,CHEMBL7854,0
+Nc1cc(C2=NOC(Cn3cccn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl,CHEMBL267387,0
+Nc1cc[n+](Cc2ccc(OC(CCc3ccccc3)c3ccccc3)cc2)cc1,CHEMBL47481,0
+Nc1cc[n+](Cc2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1,CHEMBL48016,0
+Nc1cc[n+](Cc2ccc(OCc3ccccc3)cc2)cc1,CHEMBL47543,0
+Nc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1,CHEMBL45648,0
+Nc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1,CHEMBL12506,0
+Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C2,CHEMBL168071,0
+Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C2,CHEMBL164239,0
+Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)c(Cl)c1)C2,CHEMBL348735,0
+Nc1ncc2c(n1)CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C2,CHEMBL165006,0
+Nc1nccc2cc(CC(NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)C(=O)N3CCCCC3)ccc12,CHEMBL159435,0
+Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12,CHEMBL366731,0
+Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12,CHEMBL425512,0
+Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccncc4S(N)(=O)=O)cc3F)cc12,CHEMBL368285,0
+Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12,CHEMBL359695,0
+Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(N4CCOCC4)cc3F)cc12,CHEMBL175779,0
+Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12,CHEMBL123033,0
+O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(C(=O)O)cc1,CHEMBL5090877,0
+O=C(CC(CCc1ccccc1)NC(=O)c1ccccc1)OC(=O)CC(CCc1ccccc1)NC(=O)c1ccccc1,CHEMBL131747,0
+O=C(CCCC1CCNCC1)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)CCCC4CCNCC4)CC3)CCC2)CC1,CHEMBL75624,0
+O=C(CCc1ccc2[nH]c(-c3ccc(Br)s3)nc2c1)NCC1CCN(c2ccncc2)CC1,CHEMBL125491,0
+O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(-n2ccccc2=O)c(F)c1,CHEMBL122102,0
+O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)c(Cl)c1,CHEMBL125552,0
+O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1F,CHEMBL125499,0
+O=C(CNC(=O)Nc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2=O)cc1,CHEMBL125495,0
+O=C(Cc1ccc2[nH]ncc2c1)CN1CCCC[C@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1=O,CHEMBL162730,0
+O=C(Cn1c(C(F)(F)F)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F,CHEMBL142106,0
+O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1Cl,CHEMBL142776,0
+O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F,CHEMBL30054,0
+O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F,CHEMBL142699,0
+O=C(NC1CCc2c[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1,CHEMBL167383,0
+O=C(NC1CCc2n[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1,CHEMBL167782,0
+O=C(NCC1CCc2ncncc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1,CHEMBL165196,0
+O=C(NCCC1CCNCC1)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCCC4CCNCC4)CC3)CCC2)CC1,CHEMBL307374,0
+O=C(NCc1ccccc1)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCc4ccccc4)CC3)CCC2)CC1,CHEMBL43463,0
+O=C(N[C@H](C(=O)O)c1ccccc1)C1CCCCC1,CHEMBL450330,0
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(C(=O)O)CC2)cc1,CHEMBL174111,0
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(O)CC2)cc1,CHEMBL174740,0
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2)cc1,CHEMBL425859,0
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2=O)cc1,CHEMBL175329,0
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCCC2)cc1,CHEMBL368614,0
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCN=C2S)cc1,CHEMBL368323,0
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNC2=O)cc1,CHEMBL175122,0
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNCC2)cc1,CHEMBL175031,0
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCOCC2)cc1,CHEMBL368744,0
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C[n+]2ccccc2)cc1,CHEMBL173832,0
+O=C(O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21,CHEMBL161158,0
+O=C(O)c1ccc(CNc2ccc3c(COc4ccccc4)cccc3c2)cc1,CHEMBL57560,0
+O=C(O)c1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1,CHEMBL310073,0
+O=C(O)c1ccccc1C(=O)c1ccc(F)c([N+](=O)[O-])c1,CHEMBL312800,0
+O=C(O)c1ccccc1C(=O)c1ccc(F)cc1,CHEMBL82115,0
+O=C(O)c1ccccc1C(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1,CHEMBL84401,0
+O=C(O)c1ccccc1C(=O)c1ccc(Oc2ccccc2)c([N+](=O)[O-])c1,CHEMBL82744,0
+O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,CHEMBL79948,0
+O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1,CHEMBL3658400,0
+O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2[nH]cccc-2n1,CHEMBL160996,0
+O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c(O)[nH]ccc-2n1,CHEMBL351100,0
+O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[n+]([O-])ccc2[nH]1,CHEMBL161432,0
+O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[nH]ccc-2n1,CHEMBL350169,0
+O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cc[nH]cc-2n1,CHEMBL353793,0
+O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO,CHEMBL157813,0
+O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2o1,CHEMBL351435,0
+O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)C(C2CCCCC2)NC(=O)CCN1,CHEMBL94622,0
+O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCCN1,CHEMBL96376,0
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCOc2ccc(Cl)cc2CN1,CHEMBL329991,0
+O=C1OC(c2ccccc2)=N[C@@]12C[C@@H]2c1ccccc1,CHEMBL79805,0
+O=c1ccc2ccc(/C=N/N=C/c3ccc4ccc(=O)oc4c3)cc2o1,CHEMBL157805,0
+O=c1ccc2ccc(/C=N/Nc3ccccc3)cc2o1,CHEMBL157566,0
+O=c1ccc2ccc(/C=N/O)cc2o1,CHEMBL157778,0
+O=c1ccc2ccc(/C=N/c3ccccc3)cc2o1,CHEMBL347938,0
+O=c1oc(-c2ccccc2I)nc2ccccc12,CHEMBL10378,0
+O=c1oc(Nc2ccccc2I)nc2cc(C(F)(F)F)ccc12,CHEMBL10312,0
+c1cc(C2=NCCN2)ccc1OCCCCCOc1ccc(C2=NCCN2)cc1,CHEMBL494956,0
+c1ccc(C(Oc2ccc(CNc3ccncc3)cc2)c2ccccc2)cc1,CHEMBL47486,0
+c1ccc(COc2ccc(CCNc3ccncc3)cc2)cc1,CHEMBL48029,0
+c1ccc(COc2ccc(CNc3ccncc3)cc2)cc1,CHEMBL47751,0

topu-lbvs-full/try1/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "try1",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:45.295779",
+  "n_actives_total": 1149,
+  "n_inactives_raw": 11490,
+  "n_inactives_working": 11490,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 976,
+  "train_inactives": 9760,
+  "train_total": 10736,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8494342906875544,
+  "val_actives": 173,
+  "val_inactives": 1730,
+  "val_total": 1903,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15056570931244562,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 16,
+  "test_inactives": 640,
+  "test_total": 656,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL209_final_ecfp4.npz",
+  "topu_npz": "CHEMBL209_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/try1/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "try1",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.690003",
+  "n_actives_total": 1149,
+  "n_inactives_raw": 11490,
+  "n_inactives_working": 11490,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 976,
+  "train_inactives": 9760,
+  "train_total": 10736,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8494342906875544,
+  "val_actives": 173,
+  "val_inactives": 1730,
+  "val_total": 1903,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15056570931244562,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 16,
+  "test_inactives": 640,
+  "test_total": 656,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL209_final_ecfp4.npz",
+  "topu_npz": "CHEMBL209_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/try1/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "try1",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.887775",
+  "n_actives_total": 1149,
+  "n_inactives_raw": 11490,
+  "n_inactives_working": 11490,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 976,
+  "train_inactives": 9760,
+  "train_total": 10736,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8494342906875544,
+  "val_actives": 173,
+  "val_inactives": 1730,
+  "val_total": 1903,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15056570931244562,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 16,
+  "test_inactives": 640,
+  "test_total": 656,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL209_final_ecfp4.npz",
+  "topu_npz": "CHEMBL209_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/tysy/CHEMBL1952_topUnbiased.csv

@@ -0,0 +1,411 @@
+smiles,ID,is_active
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(C(F)(F)F)c1,CHEMBL301423,1
+CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2,CHEMBL301844,1
+COc1ccc2c(c1)-c1c(O)nc(N)nc1CC2,CHEMBL75556,1
+Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)oc2nc(N)nc(N)c12,CHEMBL596672,1
+Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1,CHEMBL3144187,1
+Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1,CHEMBL70515,1
+Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1,CHEMBL465890,1
+Nc1nc(O)c2c(ccc3ccccc32)n1,CHEMBL75592,1
+O=C1OC(=O)c2cccc3cccc1c23,CHEMBL316059,1
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,CHEMBL63857,1
+C#CCN(CC1CCc2nc(N)nc(O)c2C1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL22793,0
+C#CCN(Cc1c(C)[nH]c2nc(N)nc(O)c12)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,CHEMBL75888,0
+C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1ccc2nc(C)nc(O)c2c1,CHEMBL92589,0
+C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1ccc2nc(N)nc(O)c2c1,CHEMBL329619,0
+C#CCN(Cc1ccc2c(c1)C(=O)C[C@H](C)N2)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL90795,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C#N)c(C(F)(F)F)c1,CHEMBL444870,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C#N)c(Cl)c1,CHEMBL353951,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C#N)cc1,CHEMBL174478,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)c2ccccc2)cc1,CHEMBL171418,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(Cl)cc1,CHEMBL170626,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1,CHEMBL170177,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,CHEMBL171641,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)N2CCNCC2)cc1,CHEMBL433923,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CHEMBL170573,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)NCC(=O)O)c(C(F)(F)F)c1,CHEMBL171754,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1,CHEMBL352633,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(N)(=O)=O)cc1,CHEMBL173683,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1,CHEMBL171180,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([N+](=O)[O-])cc1,CHEMBL367651,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(Br)c1,CHEMBL172085,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(C#C)c1,CHEMBL422735,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(C(C)O)c1,CHEMBL171189,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(C)c1,CHEMBL170767,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(CC)c1,CHEMBL171549,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(CO)c1,CHEMBL355011,0
+C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(I)c1,CHEMBL170204,0
+C#CCN(Cc1ccc2nc(C)nc(S)c2c1)c1cccc(C(F)(F)F)c1,CHEMBL177208,0
+C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC)c(OC)c1,CHEMBL3121454,0
+C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC)cc1,CHEMBL3121451,0
+C/C(=C/c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL1237205,0
+C/C(=C\c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL2092925,0
+C/C=C/C(=O)Oc1ccc2c3c(cccc13)C(=O)O2,CHEMBL3088242,0
+C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCCC,CHEMBL1277231,0
+CC(=O)CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL104104,0
+CC(=O)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1,CHEMBL1229661,0
+CC(=O)c1cccc2c(N(C)Cc3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)ccc(N)c12,CHEMBL350840,0
+CC(C)COC(=O)Oc1ccc2c3c(cccc13)C(=O)O2,CHEMBL3088234,0
+CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CHEMBL3125095,0
+CC(C)N(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2,CHEMBL351499,0
+CC(C)c1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12,CHEMBL478191,0
+CC(C)c1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12,CHEMBL477151,0
+CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12,CHEMBL477150,0
+CC(C)c1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12,CHEMBL476945,0
+CC(C)c1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12,CHEMBL478403,0
+CC(C)c1ccc(Nc2nc(N)nc3c2-c2ccccc2C3)cc1,CHEMBL2047245,0
+CC(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL125329,0
+CC(Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL60639,0
+CC(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL430872,0
+CC1(C)C(=O)c2cccc3cccc(c23)C1=O,CHEMBL2323368,0
+CC1(C)Cc2nc(N)nc(O)c2-c2ccccc21,CHEMBL76071,0
+CC1=CC(=O)c2ccccc2C1=O,CHEMBL590,0
+CC1Cc2nc(N)nc(O)c2-c2ccc(Cl)cc21,CHEMBL308862,0
+CC1Cc2nc(N)nc(O)c2-c2ccccc21,CHEMBL308380,0
+CCC(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL125450,0
+CCC(Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL56977,0
+CCCC(=O)C1C(=O)NC(=O)NC1=O,CHEMBL1504947,0
+CCCC(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL338329,0
+CCCCCn1c(=O)c(C(=O)Nc2ccc(N)cc2)c(O)c2ccccc21,CHEMBL2180552,0
+CCCN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2,CHEMBL436435,0
+CCCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12,CHEMBL477789,0
+CCCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12,CHEMBL514219,0
+CCCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12,CHEMBL476744,0
+CCCc1c(Sc2ccc(OC)c(OC)c2)[nH]c2nc(N)nc(N)c12,CHEMBL476745,0
+CCCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12,CHEMBL477790,0
+CCCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12,CHEMBL478213,0
+CCCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12,CHEMBL515312,0
+CCCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12,CHEMBL516891,0
+CCN(CC)CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1,CHEMBL2180554,0
+CCN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2,CHEMBL422880,0
+CCN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(N)=N2,CHEMBL161750,0
+CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)C(F)(F)F)cc1,CHEMBL172033,0
+CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1,CHEMBL171706,0
+CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)OCC,CHEMBL3121472,0
+CCOC(=O)Oc1ccc2c3c(cccc13)C(=O)O2,CHEMBL3088235,0
+CCOC(=O)c1ccc(NCc2cccc3c2C(=O)N(C)C3=O)cc1,CHEMBL1814088,0
+CCOc1cc2c(ccc3nc(N)nc(O)c32)cc1Br,CHEMBL432175,0
+CCOc1ccc2c(c1)-c1c(O)nc(N)nc1CC2,CHEMBL311404,0
+CCOc1n[nH]c(=O)c2[nH]nnc12,CHEMBL3975314,0
+CCSc1ccc2c(c1)-c1c(O)nc(N)nc1CC2,CHEMBL73018,0
+CC[C@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)O,CHEMBL3894455,0
+CCc1[nH]c(N)nc2ncc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2,CHEMBL157434,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1c(C)cccc1C,CHEMBL202098,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1,CHEMBL202490,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Cl)cc1,CHEMBL370116,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(OC)cc1,CHEMBL383829,0
+CCc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(OC)c1,CHEMBL369906,0
+CCc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1,CHEMBL105426,0
+CN(C)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1,CHEMBL3144192,0
+CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)O)cccc12,CHEMBL176072,0
+CN(CC1CCc2nc(N)nc(O)c2C1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL22708,0
+CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C1CNc2nc(N)nc(O)c2C1,CHEMBL156308,0
+CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(ccc(Cl)c13)C(=O)N2,CHEMBL161389,0
+CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(ccc(Cl)c13)C(N)=N2,CHEMBL162593,0
+CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2,CHEMBL161325,0
+CN(Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)c1ccc2c3c(cccc13)C(=O)N2,CHEMBL159155,0
+CN(Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)c1ccc2c3c(cccc13)C(N)=N2,CHEMBL159039,0
+CN(Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c3c(cccc13)C(=O)N2,CHEMBL159050,0
+CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(NN)=N2,CHEMBL161453,0
+CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(NO)=N2,CHEMBL159017,0
+CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CHEMBL278515,0
+CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL104829,0
+CN1C(=O)c2cccc(CBr)c2C1=O,CHEMBL1814075,0
+CN1C(=O)c2cccc(CNCCP(=O)(O)O)c2C1=O,CHEMBL1814095,0
+CN1C(=O)c2cccc(CNCCc3cccs3)c2C1=O,CHEMBL1814090,0
+CN1C(=O)c2cccc(CNc3ccc(C#N)cc3)c2C1=O,CHEMBL1814093,0
+CN1C(=O)c2cccc(CNc3ccc(C(=O)O)cn3)c2C1=O,CHEMBL1814087,0
+CN1C(=O)c2cccc(CNc3ccc(C(=O)c4ccccc4)cc3)c2C1=O,CHEMBL1814092,0
+CN1C(=O)c2cccc(CNc3ccc([N+](=O)[O-])c4ccccc34)c2C1=O,CHEMBL1814094,0
+CN1C(=O)c2cccc(CNc3cccc(S(N)(=O)=O)c3)c2C1=O,CHEMBL1814096,0
+CN1CCN(c2nc3ccccc3n3c(-c4ccccc4)nnc23)CC1,CHEMBL1278129,0
+CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3cccc1c23,CHEMBL1744234,0
+CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)c4ccc(OC)cc4)cc3)c3c(C)ccc1c23,CHEMBL161404,0
+CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)c4ccccc4)cc3)c3cccc1c23,CHEMBL162411,0
+CNc1nc(O)c2c(n1)CCc1ccccc1-2,CHEMBL305610,0
+COC(=O)CCC(=O)Nc1cc2c3c(cccc3c1)C(=O)OC2=O,CHEMBL2323387,0
+COC(=O)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1,CHEMBL3144197,0
+COCCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL104694,0
+COCCCNCc1cccc2c1C(=O)N(C)C2=O,CHEMBL1814089,0
+COCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CHEMBL274495,0
+COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)cc(C)c1,CHEMBL1277230,0
+COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c(Cl)c1,CHEMBL1277325,0
+COCc1cc2nc(N)nc(O)c2c2ccccc12,CHEMBL75003,0
+COc1cc(/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc(OC)c1O,CHEMBL2163554,0
+COc1cc(/C=C2\C(=O)Nc3ccccc32)cc(OC)c1O,CHEMBL2163553,0
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,CHEMBL22,0
+COc1cc(N(C)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc(OC)c1OC,CHEMBL3121464,0
+COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1,CHEMBL464844,0
+COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1OC,CHEMBL464504,0
+COc1cc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc(OC)c1,CHEMBL518076,0
+COc1cc2c(cc1OC)-c1c(O)nc(N)nc1CC2,CHEMBL424425,0
+COc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1,CHEMBL3144188,0
+COc1ccc(-c2nc3ccccc3n3cc4c(=O)n(C)c(=O)n(C)c4c23)cc1,CHEMBL1277052,0
+COc1ccc(C)cc1NC(=O)C(=O)N/N=C/c1ccc(OCC(N)=O)cc1,CHEMBL2180555,0
+COc1ccc(C2(c3ccc(OC)cc3)OC(=O)c3cccc4cccc2c34)cc1,CHEMBL307300,0
+COc1ccc(N(C)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1,CHEMBL3121460,0
+COc1ccc(N(C)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1OC,CHEMBL3121463,0
+COc1ccc(N2CCN(C(=S)SCc3ccc4nc(N)nc(N)c4c3)CC2)cc1,CHEMBL2387104,0
+COc1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1OC,CHEMBL464503,0
+COc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1OC,CHEMBL517182,0
+COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)c1,CHEMBL516128,0
+COc1ccc(OC)c(Sc2oc3nc(N)nc(N)c3c2C)c1,CHEMBL596681,0
+COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(ccc(C)c35)C(=O)N4)cc2)cc1,CHEMBL161173,0
+COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(ccc(C)c35)C(N)=N4)cc2)cc1,CHEMBL162592,0
+COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(ccc(C)c35)C(NO)=N4)cc2)cc1,CHEMBL162539,0
+COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(cccc35)C(=O)N4)cc2)cc1,CHEMBL161341,0
+COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(cccc35)C(N)=N4)cc2)cc1,CHEMBL161053,0
+COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1,CHEMBL478404,0
+COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1OC,CHEMBL477566,0
+COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1,CHEMBL597885,0
+COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1OC,CHEMBL598293,0
+COc1ccc2[nH]c3c(O)nncc3c2c1,CHEMBL8362,0
+COc1ccc2c(c1)CCc1nc(N)nc(O)c1-2,CHEMBL74269,0
+COc1cccc(Sc2oc3nc(N)nc(N)c3c2C)c1,CHEMBL598292,0
+COc1cccc2c1CCc1nc(N)nc(O)c1-2,CHEMBL74322,0
+COc1ccccc1Sc1oc2nc(N)nc(N)c2c1C,CHEMBL598090,0
+CSC1Nc2ccc(N(C)Cc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)c3cccc1c23,CHEMBL158281,0
+CSCN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2,CHEMBL162587,0
+CSc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)N5CCOCC5)cc4)c13)N=C2N,CHEMBL161083,0
+CSc1n[nH]c(=O)c2[nH]cnc12,CHEMBL3912417,0
+C[C@@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)O,CHEMBL3922465,0
+C[C@](CCC(=O)O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1)C(=O)O,CHEMBL354249,0
+C[C@](CCC(=O)O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)o1)C(=O)O,CHEMBL167304,0
+C[C@](CCC(=O)O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)s1)C(=O)O,CHEMBL168069,0
+Cc1[nH]c2nc(N)nc(O)c2c1CNCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,CHEMBL307238,0
+Cc1[nH]c2nc(N)nc(O)c2c1CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,CHEMBL75276,0
+Cc1[nH]c2nc(N)nc(O)c2c1CSc1ccncc1,CHEMBL74139,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1,CHEMBL195874,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,CHEMBL371005,0
+Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccccc1,CHEMBL141869,0
+Cc1c(Sc2c(Cl)cccc2Cl)oc2nc(N)nc(N)c12,CHEMBL596680,0
+Cc1c(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)oc2nc(N)nc(N)c12,CHEMBL604722,0
+Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)[nH]c(=O)c12,CHEMBL224974,0
+Cc1c(Sc2ccc3ccccc3c2)oc2nc(N)nc(N)c12,CHEMBL596673,0
+Cc1c(Sc2cccc3ccccc23)oc2nc(N)nc(N)c12,CHEMBL602104,0
+Cc1cc(C)c2c(c1)-c1c(O)nc(N)nc1CC2,CHEMBL73229,0
+Cc1cc(Cl)cc(Br)c1OCC(O)CNCc1ccc2c(c1)OCO2,CHEMBL4637051,0
+Cc1cc(N2C(=O)c3cccc(C)c3C2=O)ccc1N1C(=O)c2ccc(Cl)cc2C1=O,CHEMBL1814085,0
+Cc1cc(Nc2nc3ccccc3n3cnnc23)ccc1Br,CHEMBL1276963,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Cl)cc(Cl)c1,CHEMBL401074,0
+Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccccc1,CHEMBL400304,0
+Cc1ccc(-c2csc(=N)n2CC(=O)N2CCN(C)CC2)cc1,CHEMBL2437296,0
+Cc1ccc(-c2nc3ccccc3n3cc4c(=O)n(C)c(=O)n(C)c4c23)cc1,CHEMBL1277139,0
+Cc1ccc(-c2nnc3c(C(F)(F)F)nc4ccccc4n23)cc1,CHEMBL1275633,0
+Cc1ccc(-c2nnc3c(N(C)C)nc4ccccc4n23)cc1,CHEMBL1277417,0
+Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccc(OCC(N)=O)cc2)o1,CHEMBL2180556,0
+Cc1ccc(C(C)C)c(O)c1C1(O)OC(=O)c2cccc3cccc1c23,CHEMBL69792,0
+Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(-c4ccccc4)nnc23)cc1,CHEMBL1277507,0
+Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1,CHEMBL334226,0
+Cc1ccc(S(=O)(=O)N2CN(c3ccccc3)c3nc4ccccc4nc32)cc1,CHEMBL1277051,0
+Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)N5CCOCC5)cc4)c13)N=C2N,CHEMBL1744235,0
+Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)N5CCOCC5)cc4)c13)NC2=O,CHEMBL157865,0
+Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc(N)cc5)cc4)c13)N=C2N,CHEMBL349878,0
+Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc(N)cc5)cc4)c13)NC2=O,CHEMBL351495,0
+Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)cc4)c13)N=C2N,CHEMBL348858,0
+Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)cc4)c13)NC2=O,CHEMBL161291,0
+Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccccc5)cc4)c13)N=C2N,CHEMBL350841,0
+Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccccc5)cc4)c13)NC2=O,CHEMBL161098,0
+Cc1ccc2c3c(ccc(NCc4ccc(S(=O)(=O)c5ccccc5)cc4)c13)NC2=O,CHEMBL162646,0
+Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C(F)(F)F)nc4ccccc4n23)c1,CHEMBL1277140,0
+Cc1cccc(C(C)C)c1Sc1oc2nc(N)nc(N)c2c1C,CHEMBL611984,0
+Cc1cccc(C)c1Sc1[nH]c2nc(N)nc(N)c2c1C(C)C,CHEMBL478192,0
+Cc1cccc(C)c1Sc1oc2nc(N)nc(N)c2c1C,CHEMBL609896,0
+Cc1cccc2c1C(=O)N(CCc1cccs1)C2=O,CHEMBL1814077,0
+Cc1cccc2c1C(=O)N(c1cc(-c3ccccc3)ccc1O)C2=O,CHEMBL1231545,0
+Cc1cccc2c1C(=O)N(c1cc(C(=O)O)cc(C(=O)O)c1)C2=O,CHEMBL1814076,0
+Cc1cccc2c1C(=O)N(c1ccc(-n3ccnc3)cc1)C2=O,CHEMBL1814079,0
+Cc1cccc2c1C(=O)N(c1ccc(C#N)cc1)C2=O,CHEMBL1231557,0
+Cc1cccc2c1C(=O)N(c1ccc(C(=N)N)cc1)C2=O,CHEMBL1814086,0
+Cc1cccc2c1C(=O)N(c1ccc(C(=O)NCC(=O)O)cc1)C2=O,CHEMBL1814081,0
+Cc1cccc2c1C(=O)N(c1ccc(C(=O)O)c(O)c1)C2=O,CHEMBL1229792,0
+Cc1cccc2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O,CHEMBL1814078,0
+Cc1cccc2c1C(=O)N(c1cccc(C(=O)O)c1)C2=O,CHEMBL1814083,0
+Cc1cccc2c1C(=O)N(c1cccc(O)c1)C2=O,CHEMBL1814082,0
+Cc1cccc2c1C(=O)N(c1cccc3[nH]ccc13)C2=O,CHEMBL1814084,0
+Cc1cccc2c1C(=O)N(c1ccnc(Cl)c1)C2=O,CHEMBL1229651,0
+Cc1cccc2c1C(=O)N(c1nccs1)C2=O,CHEMBL1814080,0
+Cc1cccc2c1C(=O)OC2=O,CHEMBL1814074,0
+Cc1cccc2c1CCc1nc(N)nc(O)c1-2,CHEMBL311149,0
+Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,CHEMBL394429,0
+Cc1nc(O)c2c(Oc3ccccc3)cccc2n1,CHEMBL165683,0
+Cc1nc(O)c2c(Sc3ccccc3)cccc2n1,CHEMBL163535,0
+Cc1nc(O)c2c(Sc3ccccn3)cccc2n1,CHEMBL351839,0
+Cc1nc(O)c2c(ccc3cc(Br)ccc32)n1,CHEMBL74985,0
+Cc1nc(O)c2c(ccc3cc(F)ccc32)n1,CHEMBL309822,0
+Cc1nc(O)c2c(n1)CCc1c(Br)cccc1-2,CHEMBL73604,0
+Cc1nc(O)c2c(n1)CCc1c(Cl)cccc1-2,CHEMBL310040,0
+Cc1nc(O)c2c(n1)CCc1c(I)cccc1-2,CHEMBL73738,0
+Cc1nc(O)c2c(n1)CCc1cc(Br)ccc1-2,CHEMBL308081,0
+Cc1nc(O)c2c(n1)CCc1cc(F)ccc1-2,CHEMBL75109,0
+Cc1nc(O)c2c(n1)CCc1cc([N+](=O)[O-])ccc1-2,CHEMBL306754,0
+Cc1nc(O)c2c(n1)CCc1ccc(S(=O)(=O)N(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc1-2,CHEMBL117687,0
+Cc1nc(O)c2c(n1)CCc1ccccc1-2,CHEMBL74311,0
+Cc1nc(O)c2cc(CN(C)c3ccc(Cc4ccccc4)cc3)ccc2n1,CHEMBL172474,0
+Cc1nc(O)c2cc(CNc3ccc(S(=O)(=O)c4ccccc4)cc3)ccc2n1,CHEMBL170527,0
+Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1,CHEMBL68969,0
+Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc2c3c(cccc3c1)C(=O)OC2=O,CHEMBL2323402,0
+Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc2c3c(cccc3c1)C(=O)OC2=O,CHEMBL2323401,0
+FC(F)(F)c1ccc(-c2nnc3c(C(F)(F)F)nc4ccccc4n23)cc1,CHEMBL1277326,0
+FC(F)(F)c1nc2ccccc2n2c(-c3c(Cl)cccc3Cl)nnc12,CHEMBL1278130,0
+FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12,CHEMBL1278035,0
+Fc1ccccc1-c1nnc2c(C(F)(F)F)nc3ccccc3n12,CHEMBL1278036,0
+N#CC(C#N)=c1c(=O)c2cccc3cccc1c32,CHEMBL2314369,0
+N#Cc1c(N)n(CCc2ccccc2F)c2nc3ccccc3nc12,CHEMBL1276964,0
+N#Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1,CHEMBL3144193,0
+N=C1N(c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)CC2CNc3nc(N)[nH]c(=O)c3N12,CHEMBL439741,0
+NC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1,CHEMBL2178599,0
+NC(=O)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1,CHEMBL3144195,0
+NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)nc(O)c3C2)cc1)C(=O)O,CHEMBL289923,0
+Nc1cc(N)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)coc2n1,CHEMBL57444,0
+Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(F)cc3)nc2c1,CHEMBL465891,0
+Nc1cc2c3c(cccc3c1)C(=O)OC2=O,CHEMBL2323377,0
+Nc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1,CHEMBL3144189,0
+Nc1ccc(C(=O)Nc2cc3c4c(cccc4c2)C(=O)OC3=O)cc1,CHEMBL2323380,0
+Nc1ccc2c(c1)-c1c(O)nc(N)nc1CC2,CHEMBL75473,0
+Nc1ccc2c(c1)CCc1nc(N)nc(O)c1-2,CHEMBL75388,0
+Nc1ccc2c3c(cccc13)C(=O)OC2=O,CHEMBL2323375,0
+Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,CHEMBL1622,0
+Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1,CHEMBL13659,0
+Nc1nc(N)c2c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1,CHEMBL193275,0
+Nc1nc(N)c2c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1,CHEMBL223279,0
+Nc1nc(N)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1,CHEMBL323565,0
+Nc1nc(N)c2c(CNCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1,CHEMBL106699,0
+Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)coc2n1,CHEMBL17383,0
+Nc1nc(N)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1,CHEMBL106628,0
+Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccc(F)cc4)CC3)ccc2n1,CHEMBL2387090,0
+Nc1nc(N)c2nc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL125982,0
+Nc1nc(N)c2nc(CNc3ccc(C(=O)N4CCC(C(=O)O)CC4)cc3)cnc2n1,CHEMBL2178604,0
+Nc1nc(O)c2c(ccc3c(Br)c(N)c(Br)cc32)n1,CHEMBL75530,0
+Nc1nc(O)c2c(ccc3c(Cl)cccc32)n1,CHEMBL443272,0
+Nc1nc(O)c2c(ccc3c(F)cccc32)n1,CHEMBL310263,0
+Nc1nc(O)c2c(ccc3c(N)c(Br)ccc32)n1,CHEMBL72458,0
+Nc1nc(O)c2c(ccc3c(N)c(F)ccc32)n1,CHEMBL310469,0
+Nc1nc(O)c2c(ccc3c(N)cccc32)n1,CHEMBL73713,0
+Nc1nc(O)c2c(ccc3c([N+](=O)[O-])c(Br)ccc32)n1,CHEMBL307371,0
+Nc1nc(O)c2c(ccc3c([N+](=O)[O-])c(F)ccc32)n1,CHEMBL308790,0
+Nc1nc(O)c2c(ccc3cc(Br)c([N+](=O)[O-])cc32)n1,CHEMBL76015,0
+Nc1nc(O)c2c(ccc3cc(Br)ccc32)n1,CHEMBL308322,0
+Nc1nc(O)c2c(ccc3cc(Cl)ccc32)n1,CHEMBL75891,0
+Nc1nc(O)c2c(ccc3cc(F)cc(N)c32)n1,CHEMBL75376,0
+Nc1nc(O)c2c(ccc3cc(F)cc([N+](=O)[O-])c32)n1,CHEMBL433111,0
+Nc1nc(O)c2c(ccc3cc(F)ccc32)n1,CHEMBL75894,0
+Nc1nc(O)c2c(ccc3cc(S(=O)(=O)Nc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c(Br)cc32)n1,CHEMBL116508,0
+Nc1nc(O)c2c(ccc3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)n1,CHEMBL433327,0
+Nc1nc(O)c2c(ccc3cc([N+](=O)[O-])ccc32)n1,CHEMBL73107,0
+Nc1nc(O)c2c(ccc3ccc(NS(=O)(=O)c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc32)n1,CHEMBL118750,0
+Nc1nc(O)c2c(ccc3cccc(N)c32)n1,CHEMBL73927,0
+Nc1nc(O)c2c(n1)CCc1c(-c3ccccc3)cccc1-2,CHEMBL75829,0
+Nc1nc(O)c2c(n1)CCc1c(Br)cccc1-2,CHEMBL73076,0
+Nc1nc(O)c2c(n1)CCc1c(Cl)cccc1-2,CHEMBL307818,0
+Nc1nc(O)c2c(n1)CCc1c(F)cccc1-2,CHEMBL75731,0
+Nc1nc(O)c2c(n1)CCc1c(I)cccc1-2,CHEMBL76272,0
+Nc1nc(O)c2c(n1)CCc1c-2ccc2ccccc12,CHEMBL76349,0
+Nc1nc(O)c2c(n1)CCc1cc(Cl)ccc1-2,CHEMBL76456,0
+Nc1nc(O)c2c(n1)CCc1cc(F)ccc1-2,CHEMBL74558,0
+Nc1nc(O)c2c(n1)CCc1cc([N+](=O)[O-])c(Br)cc1-2,CHEMBL74702,0
+Nc1nc(O)c2c(n1)CCc1cc([N+](=O)[O-])ccc1-2,CHEMBL306172,0
+Nc1nc(O)c2c(n1)CCc1ccc(-c3ccccc3)cc1-2,CHEMBL74205,0
+Nc1nc(O)c2c(n1)CCc1cccc(Cl)c1-2,CHEMBL307064,0
+Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2,CHEMBL170101,0
+Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCP(=O)(O)O)C(=O)O)cc1)C2,CHEMBL38902,0
+Nc1nc(O)c2c(n1)NCC(NCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2,CHEMBL157230,0
+Nc1nc(O)c2c(n1)NCC1CCN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC21,CHEMBL158034,0
+Nc1nc(O)c2c(n1)NCC1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC21,CHEMBL123231,0
+Nc1nc(O)c2c3ccccc3c3ccccc3c2n1,CHEMBL75194,0
+Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCP(=O)(O)O)C(=O)O)cc3)cnc2n1,CHEMBL40850,0
+Nc1nc(O)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,CHEMBL157775,0
+Nc1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1,CHEMBL161265,0
+Nc1nc2[nH]c(CC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1,CHEMBL4177183,0
+Nc1nc2[nH]c(CC(=O)NCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1,CHEMBL4162649,0
+Nc1nc2[nH]c(CC(=O)NCc3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)[nH]1,CHEMBL3407988,0
+Nc1nc2[nH]c(CC(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1,CHEMBL4170578,0
+Nc1nc2[nH]c(CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1,CHEMBL3086865,0
+Nc1nc2[nH]c(CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1,CHEMBL3086866,0
+Nc1nc2[nH]c(CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1,CHEMBL3086867,0
+Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1,CHEMBL192632,0
+Nc1nc2[nH]c(CCSCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1,CHEMBL3800379,0
+Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1,CHEMBL374172,0
+Nc1nc2[nH]cc(Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3)c2c(=O)[nH]1,CHEMBL4584953,0
+Nc1nc2[nH]cc(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1,CHEMBL2426245,0
+Nc1nc2c(c(=O)[nH]1)N1C(=O)N(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1CN2,CHEMBL297258,0
+Nc1nc2c(c(=O)[nH]1)N1C(=S)N(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1CN2,CHEMBL43545,0
+Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1CN2,CHEMBL46521,0
+Nc1nc2c(c(=O)[nH]1)N1CCN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1CN2,CHEMBL46935,0
+Nc1nc2c(c(Nc3ccc(Cl)cc3)n1)-c1ccccc1C2,CHEMBL2047247,0
+Nc1nc2c(c(Nc3ccc(Cl)cc3F)n1)-c1ccccc1C2,CHEMBL2047253,0
+Nc1nc2c(c(Nc3ccc(F)c(Cl)c3)n1)-c1ccccc1C2,CHEMBL2047252,0
+Nc1nc2c(c(Nc3cccc(Br)c3)n1)-c1ccccc1C2,CHEMBL2047248,0
+Nc1ncc(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(N)n1,CHEMBL145947,0
+Nc1ncc(CCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(N)n1,CHEMBL443763,0
+O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cc2c3c(cccc3c1)C(=O)OC2=O,CHEMBL2323400,0
+O=C(/C=C/c1ccccc1Cl)Nc1cc2c3c(cccc3c1)C(=O)OC2=O,CHEMBL2323399,0
+O=C(CSc1nc2ccccc2nc1-c1ccccc1)N1CCCCCC1,CHEMBL1276875,0
+O=C(Cc1cccs1)Nc1cc2c3c(cccc3c1)C(=O)OC2=O,CHEMBL2323385,0
+O=C(NC(=O)c1cn(CCNCCO)c(=O)[nH]c1=O)OCc1ccccc1,CHEMBL1973426,0
+O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2nccnc2c1,CHEMBL1278216,0
+O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc(C(F)(F)F)cc1,CHEMBL2323381,0
+O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc(Cl)c([N+](=O)[O-])c1,CHEMBL2323383,0
+O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc2c(c1)OCO2,CHEMBL2323398,0
+O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc(C(F)(F)F)c1,CHEMBL2323382,0
+O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1sc2ccccc2c1Cl,CHEMBL2323386,0
+O=C(Nc1cccc(Br)c1)c1ccc2nccnc2c1,CHEMBL1275920,0
+O=C(O)c1ccc2c(=O)[nH][nH]c(=O)c2c1,CHEMBL3903411,0
+O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc(SC(F)(F)F)cc1,CHEMBL3088241,0
+O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc([N+](=O)[O-])cc1,CHEMBL3088232,0
+O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc2c(c1)OCO2,CHEMBL3088240,0
+O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccco1,CHEMBL3088237,0
+O=C(c1ccco1)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1,CHEMBL1276874,0
+O=C1/C(=N/c2ccccc2)c2cccc3cccc1c23,CHEMBL2323366,0
+O=C1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)c3cccc1c23,CHEMBL2323365,0
+O=C1C=CC(=O)C(c2ccccc2)=C1,CHEMBL274117,0
+O=C1C=CC(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)=C1,CHEMBL3143830,0
+O=C1Nc2ccc(N(CCCO)Cc3ccc(S(=O)(=O)N4CCNCC4)cc3)c3cccc1c23,CHEMBL159072,0
+O=C1Nc2ccc(N(CCO)Cc3ccc(S(=O)(=O)N4CCNCC4)cc3)c3cccc1c23,CHEMBL349078,0
+O=C1Nc2ccc(NCc3ccc(S(=O)(=O)c4ccccc4)cc3)c3cccc1c23,CHEMBL351601,0
+O=C1OC(=O)c2cc([N+](=O)[O-])cc3cccc1c23,CHEMBL2323376,0
+O=C1OC(=O)c2ccc(S(=O)(=O)O)c3cccc1c23,CHEMBL2323372,0
+O=C1OC(=O)c2ccc(SCCO)c3cccc1c23,CHEMBL2323373,0
+O=C1OC(O)(c2ccc(O)c(Cl)c2)c2ccc([N+](=O)[O-])c3cccc1c23,CHEMBL308223,0
+O=C1OC(O)(c2ccccc2O)c2cccc3cccc1c23,CHEMBL305207,0
+O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21,CHEMBL308417,0
+O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2cc3ccccc3cc21,CHEMBL308680,0
+O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccc(Cl)c3cccc1c23,CHEMBL217227,0
+O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccc3ccccc3c21,CHEMBL411871,0
+O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2cccc3cccc1c23,CHEMBL303171,0
+O=C1OC(c2ccc(O)c(I)c2)(c2ccc(O)c(I)c2)c2c1ccc1ccccc21,CHEMBL216560,0
+O=C1OC(c2ccc(O)c(I)c2)(c2ccc(O)c(I)c2)c2cccc3cccc1c23,CHEMBL385296,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23,CHEMBL217765,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)c3ccccc23)c2ccccc21,CHEMBL63528,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c1ccc1ccccc21,CHEMBL386685,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2cc3ccccc3cc21,CHEMBL66405,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(Br)c3cccc1c23,CHEMBL68299,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(Cl)c3cccc1c23,CHEMBL293670,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc([N+](=O)[O-])c3cccc1c23,CHEMBL303950,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3c4c(ccc1c24)CC3,CHEMBL67851,0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2cccc3cccc1c23,CHEMBL67836,0
+O=C1OC(c2ccccc2)(c2ccccc2)c2cccc3cccc1c23,CHEMBL2323369,0
+O=C1OCc2cccc3cccc1c23,CHEMBL1479195,0
+O=C1Oc2ccc(OC(=O)C3CCCCC3)c3cccc1c23,CHEMBL3088238,0
+O=c1[nH][nH]c(=O)c2nc3ccccc3nc12,CHEMBL3949193,0
+O=c1[nH][nH]c(=O)c2nccnc12,CHEMBL3931383,0
+O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(Br)cc1,CHEMBL3144196,0
+O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(C(F)(F)F)cc1,CHEMBL3144194,0
+O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(O)cc1,CHEMBL3144191,0
+O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(OCc2ccccc2)cc1,CHEMBL3144190,0
+O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1,CHEMBL3144092,0
+O=c1[nH]c2c(=O)[nH][nH]c(=O)c2[nH]c1=O,CHEMBL3914082,0
+O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12,CHEMBL4063104,0
+O=c1[nH]nc(-c2ccccc2)c2nc[nH]c12,CHEMBL3913723,0
+O=c1[nH]nc(Cl)c2nc[nH]c12,CHEMBL3941711,0
+O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,CHEMBL170405,0
+O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,CHEMBL31574,0
+O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12,CHEMBL1224325,0
+O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12,CHEMBL242383,0
+O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12,CHEMBL243676,0
+O=c1c(O)c(-c2cccc(O)c2)oc2cc(O)ccc12,CHEMBL1801015,0
+O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12,CHEMBL4464764,0
+O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12,CHEMBL242172,0
+O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)[nH]1,CHEMBL257363,0
+O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)[nH]1,CHEMBL253539,0
+Oc1nc(NCc2ccccc2)nc2ccc3c(F)cccc3c12,CHEMBL75606,0

topu-lbvs-full/tysy/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "tysy",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:45.344441",
+  "n_actives_total": 495,
+  "n_inactives_raw": 4950,
+  "n_inactives_working": 4950,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 420,
+  "train_inactives": 4200,
+  "train_total": 4620,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8484848484848485,
+  "val_actives": 75,
+  "val_inactives": 750,
+  "val_total": 825,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15151515151515152,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1952_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1952_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/tysy/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "tysy",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.713555",
+  "n_actives_total": 495,
+  "n_inactives_raw": 4950,
+  "n_inactives_working": 4950,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 420,
+  "train_inactives": 4200,
+  "train_total": 4620,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8484848484848485,
+  "val_actives": 75,
+  "val_inactives": 750,
+  "val_total": 825,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15151515151515152,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1952_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1952_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/tysy/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "tysy",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.912921",
+  "n_actives_total": 495,
+  "n_inactives_raw": 4950,
+  "n_inactives_working": 4950,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 420,
+  "train_inactives": 4200,
+  "train_total": 4620,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8484848484848485,
+  "val_actives": 75,
+  "val_inactives": 750,
+  "val_total": 825,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15151515151515152,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1952_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1952_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/urok/CHEMBL3286_topUnbiased.csv

@@ -0,0 +1,698 @@
+smiles,ID,is_active
+CC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1,CHEMBL239747,1
+CC(C)(C)c1ccc(C(=O)n2cc(Cl)cn2)cc1,CHEMBL243421,1
+CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C(=N)N)cc1,CHEMBL4128130,1
+CCOc1ccc(C(=O)Nc2ccc(NC(=N)N)cc2)c(O)c1,CHEMBL63038,1
+COC(=O)C1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C1,CHEMBL108058,1
+COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12,CHEMBL2409452,1
+COc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC)c1,CHEMBL112995,1
+COc1ccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2OC)cc1,CHEMBL1945928,1
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)cc2)cs1,CHEMBL286243,1
+Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(N)cc(-c4cccc(CN)c4)c3)c(F)cc2F)c1,CHEMBL579027,1
+N=C(N)NC(=O)c1nc(Cl)c(NCc2ccc(F)cc2)nc1N,CHEMBL1909799,1
+N=C(N)Nc1ccc(CNc2cnc3cc(C(=O)NC4CCCC4)ccn23)cc1,CHEMBL3740973,1
+N=C(N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1,CHEMBL252937,1
+N=C(N)c1ccc2[nH]c(-c3ccccc3O)cc2c1,CHEMBL284805,1
+N=C(N)c1ccc2ccccc2c1,CHEMBL105171,1
+N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3cccnc3)c2)C(=O)N2CCC(CCN)CC2)c1,CHEMBL468895,1
+Nc1ccc2cc(NC(=O)CCc3ccccc3)ccc2n1,CHEMBL550342,1
+C#CCCC(=O)Nc1ccc2c(Cl)c(OCCSC(=N)N)oc(=O)c2c1,CHEMBL2063409,0
+C#CCCOc1oc(=O)c2cc(N)ccc2c1Cl,CHEMBL2063412,0
+C#CCCOc1oc(=O)c2cc(NC(=O)CN)ccc2c1Cl,CHEMBL2063414,0
+C#CCCOc1oc(=O)c2cc(NC(=O)CNC(=N)N)ccc2c1Cl,CHEMBL2063415,0
+C#CCCOc1oc(=O)c2cc([N+](=O)[O-])ccc2c1Cl,CHEMBL2063410,0
+C/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(OC(F)F)cc1,CHEMBL2001455,0
+C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccn2)c1,CHEMBL1417819,0
+C=C1C(=O)OC2C=C(CO)C3OC3C3OC3(C)CC(OC(=O)/C(=C/C)COC(C)=O)C12,CHEMBL1719155,0
+C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O,CHEMBL1481061,0
+C=C1CC(c2ccc(NC(=N)N)cc2)C/C(=C\I)O1,CHEMBL1159957,0
+C=C1CC(c2ccc(NC(=N)N)cc2)CC(=C)O1,CHEMBL1159958,0
+C=C1CCC(c2ccc(NC(=N)N)cc2)C(=O)O1,CHEMBL1159948,0
+C=C1C[C@H](c2ccc(NC(=N)N)cc2)[C@@H](NC(=O)c2ccccc2)C(=C)O1,CHEMBL1159918,0
+C=CC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1,CHEMBL1726534,0
+C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1,CHEMBL1454183,0
+CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1,CHEMBL3617968,0
+CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CHEMBL322901,0
+CC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1,CHEMBL394129,0
+CC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,CHEMBL92548,0
+CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,CHEMBL3142577,0
+CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,CHEMBL3142574,0
+CC(=O)N[C@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1,CHEMBL349545,0
+CC(=O)N[C@]1(C)CC[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)C(=O)C1=O,CHEMBL310496,0
+CC(=O)Nc1ccc(C(=O)n2ccc(C)n2)cc1,CHEMBL245164,0
+CC(=O)c1c[nH]c2cc(C(=N)N)ccc12,CHEMBL321524,0
+CC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(CN)CC2)cc1,CHEMBL5283915,0
+CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,CHEMBL76688,0
+CC(C)(C)C(=O)Oc1coc(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O,CHEMBL3093814,0
+CC(C)(C)C(=O)Oc1coc(CSc2nc3ccccc3s2)cc1=O,CHEMBL3093815,0
+CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1,CHEMBL350657,0
+CC(C)(C)OC(=O)n1cc(CCC(=O)Nc2cc(C(=O)N[C@H](C#N)CCCCN)ccc2OCc2ccncc2)c2ccccc21,CHEMBL1910640,0
+CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)O)ccc2NC(=O)c2cccc(C(=N)N)c2)cc1,CHEMBL67780,0
+CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2cccc(C(=N)N)c2)cc1,CHEMBL355247,0
+CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1,CHEMBL4112323,0
+CC(C)C(NC(=O)COC(=O)c1ccc(NC(=N)N)cc1)C(N)=O,CHEMBL1794957,0
+CC(C)C1Oc2ccccc2N(CC(=O)NC2CCCCC2)C1=O,CHEMBL1730387,0
+CC(C)OC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1,CHEMBL423770,0
+CC(C)OC(=O)CS(=O)(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN,CHEMBL231393,0
+CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1,CHEMBL3144126,0
+CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF,CHEMBL4459895,0
+CC(C)[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O,CHEMBL3799985,0
+CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C(=O)O)CC2)c(C(C)C)c1,CHEMBL323452,0
+CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCCC(C(=O)O)C2)c(C(C)C)c1,CHEMBL320257,0
+CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCCC2)c(C(C)C)c1,CHEMBL107140,0
+CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C)CC2)c(C(C)C)c1,CHEMBL105935,0
+CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(C)C)c1,CHEMBL318304,0
+CC(C)c1cc(CCNc2ccccc2C(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1,CHEMBL4638033,0
+CC(C)c1cc(Cl)cc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O,CHEMBL3632756,0
+CC(C)c1ccc(C(=O)Nc2cc(OCC(=O)O)ccc2NC(=O)c2cccc(C(=N)N)c2)cc1,CHEMBL355513,0
+CC(C)c1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O,CHEMBL3632755,0
+CC(OC(=O)c1ccc(NC(=N)N)cc1)C(=O)NC(Cc1ccccc1)C(N)=O,CHEMBL1794959,0
+CC1(C)C2CCC1(CCS(=O)(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2,CHEMBL319035,0
+CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2,CHEMBL3982647,0
+CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C,CHEMBL3577447,0
+CC1CCC(C(=O)Nc2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1,CHEMBL3289031,0
+CC1CCC(NC(=O)c2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1,CHEMBL3289019,0
+CC1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1,CHEMBL493140,0
+CC1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1,CHEMBL153732,0
+CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NC(=O)OC(C)(C)C)CC1,CHEMBL153334,0
+CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1,CHEMBL356216,0
+CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CHEMBL97597,0
+CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1,CHEMBL348443,0
+CC1CCN(C(=O)C(N)Cc2cccc(C(=N)N)c2)CC1,CHEMBL358387,0
+CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@H](C)CC2C(=O)O)C1,CHEMBL140413,0
+CCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1,CHEMBL3706844,0
+CCC(=O)Nc1ccc(C(=O)n2nc(C)cc2C)cc1,CHEMBL390426,0
+CCC(=O)c1cc2ccc(C(=N)N)cc2[nH]1,CHEMBL321960,0
+CCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)cc1,CHEMBL379957,0
+CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,CHEMBL1736621,0
+CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(Br)cc1,CHEMBL4126725,0
+CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1cccc(C(=N)N)c1,CHEMBL4126876,0
+CCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1,CHEMBL3752312,0
+CCCCCCCCNC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1,CHEMBL3752907,0
+CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1,CHEMBL3752906,0
+CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc(C(=O)OCC)cc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1,CHEMBL3754802,0
+CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(=O)OCC)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1,CHEMBL3752206,0
+CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1,CHEMBL3752269,0
+CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1,CHEMBL3753071,0
+CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2C(=O)OC)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1,CHEMBL3753392,0
+CCCCCCOC(=O)CN[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN,CHEMBL228341,0
+CCCCN(C(=O)c1cnccn1)c1c(N)n(CCC)c(=O)[nH]c1=O,CHEMBL1734181,0
+CCCCNC(=O)c1ccc2nc(-c3cccnc3)c(NCc3ccc(NC(=N)N)cc3)n2c1,CHEMBL3741341,0
+CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C(CC)N(C)C,CHEMBL1532433,0
+CCCS(=O)(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN,CHEMBL231292,0
+CCCc1ccc(N2CC(=O)N(Cc3cc4cnc(C(=O)N[C@H](C#N)CCCCN)nc4n3C)C2=O)cc1,CHEMBL3238364,0
+CCCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)[nH]c1=O,CHEMBL1707650,0
+CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccccc1-c1ccccc1,CHEMBL1585108,0
+CCN(CC)CC(=O)Nc1sc2c(c1C(=O)c1ccccc1OC)CCC2,CHEMBL1534592,0
+CCN(CC)CCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl,CHEMBL1909801,0
+CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CCNC2)cc1,CHEMBL233611,0
+CCN(CC)c1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1,CHEMBL1375207,0
+CCN(CC)c1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c1,CHEMBL330460,0
+CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1,CHEMBL135198,0
+CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)N)cc1,CHEMBL135815,0
+CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1,CHEMBL137311,0
+CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1,CHEMBL336844,0
+CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)NCCc1ccccc1,CHEMBL1715938,0
+CCOC(=O)C1CCN(CC(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)CC1,CHEMBL1428717,0
+CCOC(=O)CCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl,CHEMBL1909782,0
+CCOC(=O)CN[C@H](CCc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN,CHEMBL230360,0
+CCOC(=O)CN[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN,CHEMBL228340,0
+CCOC(=O)CN[C@H](CCc1ccccn1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN,CHEMBL390403,0
+CCOC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1,CHEMBL437555,0
+CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1,CHEMBL211561,0
+CCOC(=O)c1c(NC(=O)COc2ccccc2C#N)sc2c1CC(C)(C)NC2(C)C,CHEMBL1391818,0
+CCOC(=O)c1ccc(NC(=N)N)cc1,CHEMBL1794961,0
+CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)C3CC3)cc12,CHEMBL2409575,0
+CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)CC)cc12,CHEMBL2409571,0
+CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(C)=O)cc12,CHEMBL2409570,0
+CCOC(=O)c1nn(C(=O)c2ccsc2)c2ccc([N+](=O)[O-])cc12,CHEMBL2409458,0
+CCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12,CHEMBL4784899,0
+CCOP(=O)(CCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl)OCC,CHEMBL1909787,0
+CCOP(=O)(CNc1nc(N)c(C(=O)NC(=N)N)nc1Cl)OCC,CHEMBL1909785,0
+CCOP(=O)(O)CCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl,CHEMBL1909789,0
+CCOc1ccc(/C=N/NC(=S)Nc2c(C)cccc2C)cc1,CHEMBL3190429,0
+CCS(=O)(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1,CHEMBL392297,0
+CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O,CHEMBL1910422,0
+CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C#N)CCCCN,CHEMBL1910421,0
+CC[C@@H](C)[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O,CHEMBL3798282,0
+CC[C@]1(C)CC[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)C(=O)C1=O,CHEMBL77364,0
+CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1,CHEMBL4069575,0
+CCc1ccc(-c2nc3ccccn3c2NCc2ccc(NC(=N)N)cc2)cc1,CHEMBL3739939,0
+CCc1nc2ccccn2c1NCc1ccc(NC(=N)N)cc1,CHEMBL3742000,0
+CCn1ccc2cc(C(=N)N)ccc21,CHEMBL322894,0
+CN(C(=O)c1ccc2cc(C(=N)N)ccc2c1)c1ccccc1,CHEMBL111110,0
+CN(C)C(=O)/C(C#N)=C(\Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O,CHEMBL515520,0
+CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,CHEMBL590799,0
+CN(C)C(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CHEMBL107627,0
+CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1,CHEMBL222079,0
+CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,CHEMBL381949,0
+CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,CHEMBL558198,0
+CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c1,CHEMBL1583494,0
+CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1,CHEMBL1888528,0
+CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4ccc(CN)cc4)c3)c(F)cc2F)c1,CHEMBL569358,0
+CN(C)c1cccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,CHEMBL1487838,0
+CN(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,CHEMBL1488767,0
+CN(CCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl)Cc1ccccc1,CHEMBL1909803,0
+CN1CC(=O)N(Cc2cc3cnc(C(=O)N[C@H](C#N)CCCCN)nc3n2C)C1=O,CHEMBL3238361,0
+CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1,CHEMBL3752047,0
+CN1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CHEMBL107911,0
+CNC(=N)SCc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1,CHEMBL3250022,0
+CNC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1,CHEMBL346222,0
+CNC(=O)CCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1,CHEMBL443990,0
+CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C,CHEMBL4080520,0
+CNCc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl,CHEMBL227222,0
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N,CHEMBL95054,0
+CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N,CHEMBL273196,0
+CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl,CHEMBL427421,0
+COC(=O)C(=O)NC(CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN,CHEMBL228285,0
+COC(=O)C(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN,CHEMBL395773,0
+COC(=O)C(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN,CHEMBL427464,0
+COC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,CHEMBL423699,0
+COC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,CHEMBL153565,0
+COC(=O)C1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1,CHEMBL153412,0
+COC(=O)CCNC(=O)C(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1,CHEMBL598579,0
+COC(=O)CNc1nc(N)c(C(=O)NC(=N)N)nc1Cl,CHEMBL1909780,0
+COC(=O)COc1cccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)c1,CHEMBL28952,0
+COC(=O)Cc1ccc(CS(=O)(=O)NC(CCc2cccc[n+]2[O-])C(=O)NCC(=O)NCc2cc(Cl)ccc2CN)cc1,CHEMBL442228,0
+COC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CHEMBL143594,0
+COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1,CHEMBL4226897,0
+COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C)cc1,CHEMBL4226631,0
+COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1,CHEMBL4227743,0
+COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1,CHEMBL3781319,0
+COC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1,CHEMBL4228006,0
+COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1,CHEMBL3398641,0
+COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2cc3c(cc2F)CNC3=O)c2ccc(OC)c(OC)c2)c1,CHEMBL3962367,0
+COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3cc[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1,CHEMBL3949343,0
+COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,CHEMBL3676167,0
+COC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1,CHEMBL492334,0
+COC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1,CHEMBL492333,0
+COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,CHEMBL1730446,0
+COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,CHEMBL1708456,0
+COC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1C(C(=O)OC)CC2,CHEMBL1565340,0
+COC(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)cc1,CHEMBL1945925,0
+COC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1,CHEMBL1515648,0
+COC(=O)c1ccc(NC(=N)N)cc1,CHEMBL1160765,0
+COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C(=O)OC)ccc4c3)cc2)c1,CHEMBL1945760,0
+COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c1,CHEMBL1945667,0
+COC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1,CHEMBL1945774,0
+COC(=O)c1ccccc1NC(=O)Nc1nnc(N2CCCCC2C)s1,CHEMBL1489483,0
+COC(=O)c1ccn2c(NCc3ccc(NC(=N)N)cc3)c(-c3cccnc3)nc2c1,CHEMBL3740642,0
+COC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12,CHEMBL4789469,0
+COCCOc1cc(Cl)cnc1N=C(N)N,CHEMBL54415,0
+CON(C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)[C@@H](CCC(=O)O)C(=O)NCc1cc(Cl)ccc1CN,CHEMBL397895,0
+CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12,CHEMBL4748253,0
+COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1,CHEMBL83527,0
+COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC,CHEMBL430193,0
+COc1cc(C(=O)n2nc(C)c(C)c2C)cc(OC)c1OC,CHEMBL243645,0
+COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl,CHEMBL173994,0
+COc1cc(NC(=O)c2ccc3cc(C(N)=O)ccc3c2)cc(OC)c1,CHEMBL1945665,0
+COc1cc(Nc2ncccn2)c2nc(N)ccc2c1,CHEMBL551754,0
+COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,CHEMBL221190,0
+COc1cc2c(OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,CHEMBL1370024,0
+COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1,CHEMBL2417905,0
+COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1,CHEMBL2417907,0
+COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1,CHEMBL2417909,0
+COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1,CHEMBL2417908,0
+COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1,CHEMBL2417910,0
+COc1ccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2OC)cc1,CHEMBL1945770,0
+COc1ccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)cc1,CHEMBL1945926,0
+COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1OC,CHEMBL453766,0
+COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(CN)c3)C(=O)N3CCC(CCN)CC3)c2)cc1,CHEMBL466585,0
+COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC4CCCCC4)CC3)c2)c(OC)c1,CHEMBL3219102,0
+COc1ccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cc1,CHEMBL28618,0
+COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1,CHEMBL385140,0
+COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4S(C)(=O)=O)CC2)CC3)cc1,CHEMBL392460,0
+COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1,CHEMBL3314440,0
+COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1,CHEMBL213352,0
+COc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1,CHEMBL3196108,0
+COc1ccc(C(=O)N[C@H](C#N)CCCCN)cc1NC(=O)CCc1cn(Cc2ccc(F)cc2)c2ccccc12,CHEMBL1910643,0
+COc1ccc(C(=O)Nc2ccccc2NC(=O)NCC2CCN(c3ccncc3)CC2)cc1,CHEMBL292787,0
+COc1ccc(C(=O)Nc2ccccc2NC(=O)c2cccc(C(=N)N)c2)cc1,CHEMBL424572,0
+COc1ccc(C(=O)n2nc(C)c(Br)c2C)cc1,CHEMBL242358,0
+COc1ccc(C(=O)n2nc(C)cc2C)cc1,CHEMBL389985,0
+COc1ccc(C(=O)n2nc(C)cc2C)cc1OC,CHEMBL243858,0
+COc1ccc(N2CC(=O)N(Cc3cc4cnc(C(=O)N[C@H](C#N)CCCCN)nc4n3C)C2=O)cc1,CHEMBL3238363,0
+COc1ccc(NC(=N)N)cc1,CHEMBL297076,0
+COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC3)c2)cc1,CHEMBL1417923,0
+COc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1,CHEMBL592552,0
+COc1ccc(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1,CHEMBL64563,0
+COc1ccc2cc(C(=O)Nc3ccc(-c4ccc(OC)c(OC)c4)cc3)ccc2c1,CHEMBL1945769,0
+COc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1,CHEMBL1945241,0
+COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc(C(N)=O)c4)cc3)ccc2c1,CHEMBL1945919,0
+COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc(Cl)c4)cc3)ccc2c1,CHEMBL1945921,0
+COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc(F)c4)cc3)ccc2c1,CHEMBL1945920,0
+COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4ccccc4)cc3)ccc2c1,CHEMBL1945777,0
+COc1ccc2nc3c(cc2c1)c(NC(=O)C1CCCO1)nn3CC(C)C,CHEMBL1589205,0
+COc1cccc(-c2ccc(NC(=O)c3ccc4cc(C#N)ccc4c3)cc2)c1,CHEMBL1945761,0
+COc1cccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)c1,CHEMBL1945922,0
+COc1cccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1,CHEMBL1945776,0
+COc1cccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)c1,CHEMBL29205,0
+COc1cccc(CC(=O)n2nc(N)c3cc4ccc(OC)cc4nc32)c1,CHEMBL1388373,0
+COc1ccccc1-c1csc(-c2cc(C(=N)N)sc2SC)n1,CHEMBL283080,0
+COc1ccccc1C(=O)n1nc(C)cc1C,CHEMBL395805,0
+COc1ccccc1NC(=N)N,CHEMBL1160764,0
+COc1ccccc1NC(=O)c1cc(Cl)c(OCCN)c(Cl)c1,CHEMBL253378,0
+COc1cccnc1N=C(N)N,CHEMBL300135,0
+COc1ccnc(NC(=N)N)c1,CHEMBL55184,0
+CS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CHEMBL107392,0
+CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,CHEMBL554926,0
+CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1,CHEMBL559015,0
+CSc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cc1,CHEMBL4212269,0
+CSc1ccc(CNCCCN(C)C)cc1,CHEMBL1699301,0
+CSc1sc(C(=N)N)cc1-c1cccc(-c2ccccc2)c1,CHEMBL28138,0
+CSc1sc(C(=N)N)cc1-c1cccc(-c2ccccc2)n1,CHEMBL283028,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(C)cc2)cs1,CHEMBL29304,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1,CHEMBL413764,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)cc2Cl)cs1,CHEMBL285142,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,CHEMBL29332,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(O)c(C)c2)cs1,CHEMBL433048,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cs1,CHEMBL29208,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1,CHEMBL29006,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc3c(c2)CCCC3)cs1,CHEMBL280975,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc3c(c2)OCCCO3)cs1,CHEMBL281898,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc3c(c2)OCCO3)cs1,CHEMBL285325,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccc3c(c2)OCO3)cs1,CHEMBL31967,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(Br)c2)cs1,CHEMBL285593,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(C)c2)cs1,CHEMBL286498,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cs1,CHEMBL29037,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(O)c2)cs1,CHEMBL28849,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)c(C)s1,CHEMBL29268,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2C)cs1,CHEMBL28949,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2cccnc2Cl)cs1,CHEMBL285818,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2cccs2)cs1,CHEMBL31549,0
+CSc1sc(C(=N)N)cc1-c1nc(-c2cnccc2Cl)cs1,CHEMBL28723,0
+CSc1sc(C(=N)N)cc1-c1nc(C2CCCCC2)cs1,CHEMBL283859,0
+CSc1sc(C(=N)N)cc1-c1nc(COc2ccccc2)cs1,CHEMBL287292,0
+CSc1sc(C(=N)N)cc1-c1nc(Cc2ccccc2)cs1,CHEMBL29269,0
+CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1cc(F)ccc1F,CHEMBL205904,0
+C[C@@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O,CHEMBL177251,0
+C[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(F)cc2)C1=O,CHEMBL3799135,0
+C[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O,CHEMBL3799525,0
+C[C@H](NC(=O)COC(=O)c1ccc(NC(=N)N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,CHEMBL3142253,0
+C[C@H](NC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)C(=O)NCc1cc(Cl)ccc1CN,CHEMBL228983,0
+C[C@H](NC(=O)[C@@H](CCc1ccccn1)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1cc(Cl)ccc1CN,CHEMBL230134,0
+C[C@H](NC(=O)[C@@](C)(CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O,CHEMBL177745,0
+C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(F)cc2)C1=O,CHEMBL3799329,0
+C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O,CHEMBL3800020,0
+C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccncc3)cc2)C1=O,CHEMBL3799182,0
+C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,CHEMBL1900497,0
+C[N+](C)(C)Cc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1,CHEMBL3250024,0
+C[S+](C)Cc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1,CHEMBL3250023,0
+C[S+](C)Cc1ccc2cc1C(=O)NCC(=O)NC(CCCCN)C(=O)N2,CHEMBL540138,0
+C[S+](C)Cc1ccc2cc1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N2,CHEMBL553244,0
+C[S+](C)c1cccc(CS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c1,CHEMBL3250030,0
+C[S+](Cc1ccc2c(c1)C(=O)NCC(=O)NC(CCCCN)C(=O)N2)c1ccccc1,CHEMBL540137,0
+C[S+](Cc1ccc2c(c1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N2)c1ccccc1,CHEMBL541926,0
+C[S+](Cc1ccc2cc1C(=O)NCC(=O)NC(CCCCN)C(=O)N2)c1ccccc1,CHEMBL557221,0
+C[S+](Cc1ccc2cc1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N2)c1ccccc1,CHEMBL540392,0
+Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c(C)c2c1OC(C)(C)C2,CHEMBL211794,0
+Cc1c(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2,CHEMBL107743,0
+Cc1c([N+](=O)[O-])c2ccc(O)cc2n1-c1ccccc1,CHEMBL1531951,0
+Cc1cc(=O)oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(N)CCC(=O)O)ccc12,CHEMBL443232,0
+Cc1cc(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1,CHEMBL358441,0
+Cc1cc(C)n(C(=O)c2ccc(C(C)(C)C)cc2)n1,CHEMBL243856,0
+Cc1cc(C)n(C(=O)c2ccc(Cl)c(Cl)c2)n1,CHEMBL244113,0
+Cc1cc(C)n(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1,CHEMBL398234,0
+Cc1cc(C)n(C(=O)c2ccc(Cl)cc2)n1,CHEMBL390695,0
+Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])c(C)c2)n1,CHEMBL241943,0
+Cc1cc(C)n(C(=O)c2cccc(Cl)c2)n1,CHEMBL244062,0
+Cc1cc(C)n(C(=O)c2ccccc2C(=O)O)n1,CHEMBL244063,0
+Cc1cc(C)n(C(=O)c2ccccc2Cl)n1,CHEMBL241942,0
+Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F,CHEMBL514794,0
+Cc1cc(OCC2CCCN(C(=N)N)C2)cc(OS(=O)(=O)c2ccccc2Cl)c1,CHEMBL41862,0
+Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1,CHEMBL41876,0
+Cc1cc(OCCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1,CHEMBL287910,0
+Cc1cc(OCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1,CHEMBL287807,0
+Cc1cc(OCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1,CHEMBL291062,0
+Cc1cc(OCCN(C)c2ccncc2)cc(OS(=O)(=O)c2ccccc2Cl)c1,CHEMBL289951,0
+Cc1cc2cc(/N=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,CHEMBL551991,0
+Cc1cc2cc(C)c1CCOC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1,CHEMBL4083729,0
+Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)N(C)C)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,CHEMBL570867,0
+Cc1cc2cc(NC(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)/C(C#N)=C(\O)OCCCCO)ccc2o1,CHEMBL198629,0
+Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1,CHEMBL3902498,0
+Cc1ccc(-n2cnnn2)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1,CHEMBL571394,0
+Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1,CHEMBL4130180,0
+Cc1ccc(C(=O)O)c(Oc2nc(Oc3ccc(N)c(-c4cccc(CN)c4)c3)c(F)cc2F)c1,CHEMBL572039,0
+Cc1ccc(CSc2nc(O)c3c(n2)CCC3)cc1,CHEMBL1371684,0
+Cc1ccc(NC(=N)N)nc1,CHEMBL53031,0
+Cc1ccc(NC(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1,CHEMBL4128515,0
+Cc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1C,CHEMBL1379561,0
+Cc1ccc(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1,CHEMBL64841,0
+Cc1ccc(S(=O)(=O)N(C)C(CC(C)C)C(=O)Nc2ccc(C(=N)N)cc2)cc1,CHEMBL4125818,0
+Cc1ccc(S(=O)(=O)N2CC(c3ccc(Br)cc3)C(C(=O)C3CO3)=N2)cc1,CHEMBL1580910,0
+Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1,CHEMBL4560058,0
+Cc1ccc(S(=O)(=O)NC(C(=O)Nc2ccc(C(=N)N)cc2)C2CCCC2)cc1,CHEMBL4126905,0
+Cc1ccc(S(=O)(=O)NC(C(=O)Nc2ccc(C(=N)N)cc2)C2CCOCC2)cc1,CHEMBL4130324,0
+Cc1ccc(S(=O)(=O)NC(C(=O)Nc2ccc(C(=N)N)cc2)c2ccccc2)cc1,CHEMBL4128355,0
+Cc1ccc(S(=O)(=O)NC(CC(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1,CHEMBL4127304,0
+Cc1ccc(S(=O)(=O)NC(CC2CCCC2)C(=O)Nc2ccc(C(=N)N)cc2)cc1,CHEMBL4127961,0
+Cc1ccc(S(=O)(=O)NC(CCc2ccccc2)C(=O)Nc2ccc(C(=N)N)cc2)cc1,CHEMBL4128512,0
+Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)cc1,CHEMBL422147,0
+Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCCCC2)cc1,CHEMBL348266,0
+Cc1ccc(S(=O)(=O)NCCNc2nc(N)c(C(=O)NC(=N)N)nc2Cl)cc1,CHEMBL1909808,0
+Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)c2ccccc2)cc1,CHEMBL4129836,0
+Cc1ccc2nc(-c3cccnc3)c(NCc3ccc(NC(=N)N)cc3)n2c1,CHEMBL3741004,0
+Cc1ccc2nc(-c3ccncc3)cc(C(=O)NCCc3ccc(F)cc3)c2c1,CHEMBL1573175,0
+Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4N4CCN(C)CC4)c3c2c1,CHEMBL595250,0
+Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1,CHEMBL2006628,0
+Cc1cccc(C(=O)Nc2ccc(NC(=N)N)cc2)c1O,CHEMBL59690,0
+Cc1cccc(C(=O)n2cc(Br)cn2)c1,CHEMBL397270,0
+Cc1cccc(C)c1OC[C@@H](C)N,CHEMBL147507,0
+Cc1cccc(N=C(N)N)n1,CHEMBL54545,0
+Cc1cccc([N+](=O)[O-])c1-c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)o1,CHEMBL4583184,0
+Cc1ccccc1C(=O)n1cc(Br)cn1,CHEMBL245163,0
+Cc1ccccc1C(=O)n1cc(Cl)cn1,CHEMBL396796,0
+Cc1ccccc1N1C(=O)C(Cc2ccc(F)cc2)S/C1=C(\C#N)C(N)=O,CHEMBL1431265,0
+Cc1cccn2c(NCc3ccc(NC(=N)N)cc3)c(-c3cccnc3)nc12,CHEMBL3740294,0
+Cc1ccnc(NC(=N)N)c1,CHEMBL54640,0
+Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N,CHEMBL1083499,0
+Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)c(C)nc12,CHEMBL213865,0
+Cc1nn(C(=O)c2ccc(Cl)c(Cl)c2)c(C)c1Cl,CHEMBL388907,0
+Cc1nn(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1Cl,CHEMBL243893,0
+Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Br,CHEMBL390698,0
+Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl,CHEMBL243638,0
+Cc1nn(C(=O)c2ccc(Cl)cc2Cl)c(C)c1Cl,CHEMBL243892,0
+Cc1nn(C(=O)c2cccc(Br)c2)c(C)c1Br,CHEMBL244111,0
+Cc1nn(C(=O)c2ccccc2Br)c(C)c1Cl,CHEMBL243706,0
+Cc1nn(C(=O)c2ccccc2F)c(C)c1Cl,CHEMBL243422,0
+Cc1noc(C)c1CSCC(=O)Nc1cc(Cl)ccc1N1CCCCC1,CHEMBL1515942,0
+Clc1ccc(OCCNc2cnc3ccccn23)c(Cl)c1,CHEMBL3740414,0
+Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21,CHEMBL496942,0
+Cn1c(CN2C(=O)CN(c3ccc(C#N)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21,CHEMBL3238367,0
+Cn1c(CN2C(=O)CN(c3ccc(C(N)=O)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21,CHEMBL3238366,0
+Cn1c(CN2C(=O)CN(c3ccc(F)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21,CHEMBL3238362,0
+Cn1c(CN2C(=O)CN(c3ccc(F)cc3)C2=O)nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc21,CHEMBL3585742,0
+Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21,CHEMBL3238374,0
+Cn1c(CN2C(=O)CN(c3ccc(Oc4ccncc4)cc3)C2=O)nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc21,CHEMBL3585746,0
+Cn1c(CN2C(=O)CN(c3cccc(C(N)=O)c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21,CHEMBL3238369,0
+Cn1c(CN2CC(=O)N(c3ccc(Oc4ccccc4)cc3)CC2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21,CHEMBL3233153,0
+Cn1c(CN2CN(c3ccc(F)cc3)CC2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21,CHEMBL3233151,0
+Cn1c(CN2CN(c3ccc(Oc4ccccc4)cc3)CC2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21,CHEMBL3233152,0
+Cn1ccc2cc(C(=N)N)ccc21,CHEMBL101878,0
+Fc1ccc(NC(=S)N2CCCC(c3ccccc3)=N2)cc1,CHEMBL1565464,0
+N#CC(C#N)=C(Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O,CHEMBL457702,0
+N#CCCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl,CHEMBL1909793,0
+N#CCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl,CHEMBL1909791,0
+N#C[C@H](CCCCN)NC(=O)c1ccc(OCc2ccncc2)c(NC(=O)Cc2ccc(F)cc2)c1,CHEMBL1910424,0
+N#C[C@H](CCCCN)NC(=O)c1ccc(OCc2ccncc2)c(NC(=O)Cc2ccc3ccccc3c2)c1,CHEMBL1910638,0
+N#C[C@H](CCCCN)NC(=O)c1ccc(OCc2ccncc2)c(NC(=O)Cc2cccc3ccccc23)c1,CHEMBL1910639,0
+N#Cc1ccc2cc(C(=O)Nc3ccc(-c4cccc(C(=O)O)c4)cc3)ccc2c1,CHEMBL1945763,0
+N#Cc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1,CHEMBL1945237,0
+N#Cc1ccccc1COc1cccc2ccc(N)nc12,CHEMBL549732,0
+N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N,CHEMBL1084908,0
+N/C(=N\O)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1,CHEMBL157479,0
+N/C(=N\O)c1nc(Cl)c(NCC(=O)O)nc1N,CHEMBL2013179,0
+N/C(=N\O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N,CHEMBL2013178,0
+N/C(=N\O)c1ncc(NCC(=O)O)nc1N,CHEMBL2013180,0
+N=C(N)NC(=O)c1c[nH]cn1,CHEMBL1911977,0
+N=C(N)NC(=O)c1ccccc1,CHEMBL1911971,0
+N=C(N)NC(=O)c1ccccn1,CHEMBL1911973,0
+N=C(N)NC(=O)c1cccnc1,CHEMBL1911972,0
+N=C(N)NC(=O)c1cnc(Cl)c(Cl)c1,CHEMBL1911975,0
+N=C(N)NC(=O)c1cnc(N)c(Br)n1,CHEMBL1909779,0
+N=C(N)NC(=O)c1nc(Cl)c(NCC(=O)O)nc1N,CHEMBL1909781,0
+N=C(N)NC(=O)c1nc(Cl)c(NCCC(=O)O)nc1N,CHEMBL1909783,0
+N=C(N)NC(=O)c1nc(Cl)c(NCCNCc2ccccc2)nc1N,CHEMBL1909804,0
+N=C(N)NC(=O)c1nc(Cl)c(NCCP(=O)(O)O)nc1N,CHEMBL1909788,0
+N=C(N)NC(=O)c1nc(Cl)c(NCCS(=O)(=O)Cc2ccccc2)nc1N,CHEMBL1909807,0
+N=C(N)NC(=O)c1nc(Cl)c(NCCS(=O)(=O)O)nc1N,CHEMBL1909784,0
+N=C(N)NC(=O)c1nc(Cl)c(NCCSCc2ccccc2)nc1N,CHEMBL1909806,0
+N=C(N)NC(=O)c1nc(Cl)c(NCC[n+]2ccccc2)nc1N,CHEMBL1909805,0
+N=C(N)NC(=O)c1nc(Cl)c(NCCc2ccccc2)nc1N,CHEMBL1909800,0
+N=C(N)NC(=O)c1nc(Cl)c(NCCc2nnn[nH]2)nc1N,CHEMBL1909794,0
+N=C(N)NC(=O)c1nc(Cl)c(NCP(=O)(O)O)nc1N,CHEMBL1909786,0
+N=C(N)NC(=O)c1nc(Cl)c(NCc2ccccn2)nc1N,CHEMBL1909796,0
+N=C(N)NC(=O)c1nc(Cl)c(NCc2cccnc2)nc1N,CHEMBL1909797,0
+N=C(N)NC(=O)c1nc(Cl)c(NCc2nnn[nH]2)nc1N,CHEMBL1909792,0
+N=C(N)NC(=O)c1nc(Cl)cnc1N,CHEMBL1909778,0
+N=C(N)NC(=O)c1ncc(N)nc1N,CHEMBL1909811,0
+N=C(N)NC(=O)c1ncc(NCCc2ccccc2)nc1N,CHEMBL1909644,0
+N=C(N)NC(=O)c1ncc(NCc2ccccc2)nc1N,CHEMBL1909812,0
+N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)CCc2cccc3ccccc23)CC1,CHEMBL211549,0
+N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)Cc2ccc3ccccc3c2)CC1,CHEMBL209334,0
+N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1,CHEMBL3706847,0
+N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1,CHEMBL426501,0
+N=C(N)NCCCC1NC(=O)CNC(=O)c2cc(CBr)ccc2NC1=O,CHEMBL417504,0
+N=C(N)NCCCC1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O,CHEMBL38512,0
+N=C(N)NCCCCNc1cnc2ccccn12,CHEMBL3740528,0
+N=C(N)NCCC[C@@H](NC(=O)c1ccc2ccccc2c1O)C(=O)N1CCC[C@@H]1C(N)=O,CHEMBL4129480,0
+N=C(N)NCc1ccc(C2CC/C(=C\I)OC2=O)cc1,CHEMBL1159943,0
+N=C(N)NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O,CHEMBL1088332,0
+N=C(N)Nc1ccc(/C=C/C(=O)O)cc1,CHEMBL1160767,0
+N=C(N)Nc1ccc(Br)cc1,CHEMBL1160763,0
+N=C(N)Nc1ccc(C(=O)O)cc1,CHEMBL20767,0
+N=C(N)Nc1ccc(C(=O)OCC(=O)NC(Cc2ccccc2)C(N)=O)cc1,CHEMBL1794958,0
+N=C(N)Nc1ccc(C(=O)OCC(=O)NCC(=O)NCC(N)=O)cc1,CHEMBL1794956,0
+N=C(N)Nc1ccc(C(=O)OCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)cc1,CHEMBL3142252,0
+N=C(N)Nc1ccc(C(=O)OCC(N)=O)cc1,CHEMBL1794955,0
+N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1,CHEMBL273264,0
+N=C(N)Nc1ccc(C2C/C(=C/I)OC(=O)C2NC(=O)c2ccccc2)cc1,CHEMBL135724,0
+N=C(N)Nc1ccc(C2CC(=O)O/C(=C/I)C2)cc1,CHEMBL1161040,0
+N=C(N)Nc1ccc(C2CC/C(=C\I)OC2=O)cc1,CHEMBL1159946,0
+N=C(N)Nc1ccc(CCNc2c(-c3cccc(Cl)c3)nc3cnccn23)cc1,CHEMBL3740795,0
+N=C(N)Nc1ccc(CCNc2cnc3ccccn23)cc1,CHEMBL3739833,0
+N=C(N)Nc1ccc(CNC(=O)OCc2ccccc2)cc1,CHEMBL391969,0
+N=C(N)Nc1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1,CHEMBL4127274,0
+N=C(N)Nc1ccc(CNc2c(-c3cc(Cl)cc(Cl)c3)nc3ccccn23)cc1,CHEMBL3741486,0
+N=C(N)Nc1ccc(CNc2c(-c3ccc(F)cc3)nc3ccccn23)cc1,CHEMBL3739666,0
+N=C(N)Nc1ccc(CNc2c(-c3cccc(F)c3)nc3ccccn23)cc1,CHEMBL3740693,0
+N=C(N)Nc1ccc(CNc2c(-c3ccccc3)nc3ccccn23)cc1,CHEMBL3740145,0
+N=C(N)Nc1ccc(CNc2c(-c3cccnc3)nc3cc(C(=O)O)ccn23)cc1,CHEMBL3739519,0
+N=C(N)Nc1ccc(CNc2c(-c3cccnc3)nc3ccc(C(F)(F)F)cn23)cc1,CHEMBL3739955,0
+N=C(N)Nc1ccc(CNc2c(-c3cccnc3)nc3ccc(C(N)=O)cn23)cc1,CHEMBL3741887,0
+N=C(N)Nc1ccc(CNc2c(-c3cccnc3)nc3ccc(F)cn23)cc1,CHEMBL3740195,0
+N=C(N)Nc1ccc(CNc2c(-c3cccnc3)nc3ccccn23)cc1,CHEMBL3741137,0
+N=C(N)Nc1ccc(CNc2c(C3CCNCC3)nc3ccccn23)cc1,CHEMBL3741372,0
+N=C(N)Nc1ccc(CNc2c(Cc3cccc(Cl)c3)nc3ccccn23)cc1,CHEMBL3740676,0
+N=C(N)Nc1ccc(CNc2c(Cc3ccccc3)nc3ccccn23)cc1,CHEMBL3741697,0
+N=C(N)Nc1ccc(F)cc1,CHEMBL1160766,0
+N=C(N)Nc1ccc(NC(=O)c2cc(Br)ccc2O)cc1,CHEMBL62414,0
+N=C(N)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1,CHEMBL64463,0
+N=C(N)Nc1ccc(NC(=O)c2ccc(Cl)cc2O)cc1,CHEMBL292488,0
+N=C(N)Nc1ccc(NC(=O)c2cccc(-c3ccccc3)c2O)cc1,CHEMBL291622,0
+N=C(N)Nc1ccc(NC(=O)c2cccc(Cl)c2O)cc1,CHEMBL294776,0
+N=C(N)Nc1ccc(NC(=O)c2ccccc2O)cc1,CHEMBL303335,0
+N=C(N)Nc1ccc([N+](=O)[O-])cc1,CHEMBL609702,0
+N=C(N)Nc1ccc2ccccc2n1,CHEMBL109751,0
+N=C(N)Nc1cccc(C(F)(F)F)c1,CHEMBL44236,0
+N=C(N)Nc1cccc(Cl)c1,CHEMBL13823,0
+N=C(N)Nc1ccccc1Cl,CHEMBL41853,0
+N=C(N)Nc1ccccc1[N+](=O)[O-],CHEMBL609703,0
+N=C(N)Nc1ncc(C(F)(F)F)cc1Cl,CHEMBL53032,0
+N=C(N)Nc1ncc(Cl)cc1-c1ccccc1,CHEMBL56959,0
+N=C(N)Nc1ncc(Cl)cc1OCC(=O)NCc1ccccc1,CHEMBL54827,0
+N=C(N)Nc1ncc(Cl)cc1OCC(=O)O,CHEMBL55816,0
+N=C(N)Nc1nccc2c(-c3ccccc3)cccc12,CHEMBL111036,0
+N=C(N)Nc1ncccc1O,CHEMBL55051,0
+N=C(N)SCc1ccc(CS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1,CHEMBL3250026,0
+N=C(N)SCc1ccc(CS(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1,CHEMBL3250027,0
+N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)C(=O)O)cc1,CHEMBL341933,0
+N=C(N)c1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1,CHEMBL80872,0
+N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](N)CCC(=O)O)cc1,CHEMBL2371217,0
+N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](N)CO)cc1,CHEMBL345236,0
+N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1,CHEMBL312145,0
+N=C(N)c1ccc(COc2cc(OCc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1,CHEMBL3289300,0
+N=C(N)c1ccc(COc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1,CHEMBL3289042,0
+N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,CHEMBL51173,0
+N=C(N)c1ccc(Cn2ccc3cc(C(=N)N)ccc32)c(Cl)c1,CHEMBL102141,0
+N=C(N)c1ccc(Cn2ccc3cc(C(=N)N)ccc32)cc1,CHEMBL101067,0
+N=C(N)c1ccc(Cn2ccc3cc([N+](=O)[O-])ccc32)cc1,CHEMBL100296,0
+N=C(N)c1ccc(Cn2ccc3ccccc32)cc1,CHEMBL100569,0
+N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1,CHEMBL4128554,0
+N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccccc2)C2CCCCC2)cc1,CHEMBL4129196,0
+N=C(N)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1,CHEMBL62736,0
+N=C(N)c1ccc(OCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1,CHEMBL102148,0
+N=C(N)c1ccc(Oc2cc(C(=O)N3CCC(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1,CHEMBL3099585,0
+N=C(N)c1ccc(Oc2cc(C(=O)NC3CCN(CCCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1,CHEMBL3099586,0
+N=C(N)c1ccc(Oc2cc(C(=O)N[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1,CHEMBL3099587,0
+N=C(N)c1ccc(Oc2cc(N)cc(Oc3ccc(C(=N)N)cc3)c2)cc1,CHEMBL3289016,0
+N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(C(=O)CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1,CHEMBL3289032,0
+N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1,CHEMBL3289033,0
+N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(CCO)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1,CHEMBL3289035,0
+N=C(N)c1ccc(Oc2cc(NC(=O)[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1,CHEMBL3289034,0
+N=C(N)c1ccc(Oc2cc(NS(=O)(=O)c3ccc(F)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1,CHEMBL3289036,0
+N=C(N)c1ccc(Oc2cc(NS(=O)(=O)c3ccc4ccccc4c3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1,CHEMBL3289037,0
+N=C(N)c1ccc(Oc2cc(OCc3ccc(Br)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1,CHEMBL3289297,0
+N=C(N)c1ccc(Oc2cc(OCc3ccc(Br)nc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1,CHEMBL3289045,0
+N=C(N)c1ccc(Oc2cc(OCc3ccc(Cl)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1,CHEMBL3289046,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCC(CCN)CC3)c2)cc1,CHEMBL3289024,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCC4CCCCC4C3)c2)cc1,CHEMBL3289028,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1,CHEMBL3289029,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCC(O)CC3)c2)cc1,CHEMBL3289020,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCCCC3)c2)cc1,CHEMBL3289017,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCN(CCCN)CC3)c2)cc1,CHEMBL3289022,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCN(CCO)CC3)c2)cc1,CHEMBL3289021,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NCC3CCC(O)CC3)c2)cc1,CHEMBL3289025,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)Nc3ccc(F)cc3)c2)cc1,CHEMBL3289030,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)O[C@H]3CC[C@H](N)CC3)c2)cc1,CHEMBL3289038,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(N)=O)c2)cc1,CHEMBL3289015,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(C(N)=O)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1,CHEMBL3289041,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1,CHEMBL3289298,0
+N=C(N)c1ccc(Oc2cc(Oc3ccc(N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1,CHEMBL3289039,0
+N=C(N)c1ccc(Oc2ccc(C(=O)N3CCC(CCN)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1,CHEMBL3099584,0
+N=C(N)c1ccc(Oc2ccc(C(=O)NC3CCN(C(=O)CCN)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1,CHEMBL3100168,0
+N=C(N)c1ccc(Oc2ccc(C(=O)NCCCN)c(Oc3ccc(C(=N)N)cc3)n2)cc1,CHEMBL3099583,0
+N=C(N)c1ccc(Oc2ccc(N)c(Oc3ccc(C(=N)N)cc3)n2)cc1,CHEMBL3099588,0
+N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)c(Oc3ccc(C(=N)N)cc3)n2)cc1,CHEMBL3099811,0
+N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(C(=N)N)cc3)n2)cc1,CHEMBL3099589,0
+N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c(Oc3ccc(C(=N)N)cc3)n2)cc1,CHEMBL3099812,0
+N=C(N)c1ccc(S(=O)(=O)NCC(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)O)cc1,CHEMBL133027,0
+N=C(N)c1ccc2[nH]c(-c3cc(-c4nn[nH]n4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL73178,0
+N=C(N)c1ccc2[nH]c(-c3cc(C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL307381,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(-c5nn[nH]n5)c4)c3O)cc2c1,CHEMBL430990,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(C(=O)O)c4)c3O)cc2c1,CHEMBL76130,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(Cl)c4)c3O)cc2c1,CHEMBL310933,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(N)c4)c3O)cc2c1,CHEMBL73162,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(OP(=O)(O)O)c4)c3O)cc2c1,CHEMBL74177,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL76325,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4ccccc4)c3O)cc2c1,CHEMBL73411,0
+N=C(N)c1ccc2[nH]c(-c3cc(CC(N)C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL73299,0
+N=C(N)c1ccc2[nH]c(-c3cc(CCC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL73118,0
+N=C(N)c1ccc2[nH]c(-c3cc(CCOP(=O)(O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,CHEMBL72231,0
+N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)cc2c1,CHEMBL321510,0
+N=C(N)c1ccc2[nH]c(-c3cccc(N4CCCCC4)c3O)cc2c1,CHEMBL3632757,0
+N=C(N)c1ccc2[nH]c(-c3ccccc3)nc2c1,CHEMBL96917,0
+N=C(N)c1ccc2[nH]c(Oc3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)cc3)nc2c1,CHEMBL102002,0
+N=C(N)c1ccc2[nH]ccc2c1,CHEMBL26490,0
+N=C(N)c1ccc2c(C(=O)C(F)(F)F)c[nH]c2c1,CHEMBL415700,0
+N=C(N)c1ccc2c(C(=O)c3ccccc3)c[nH]c2c1,CHEMBL102009,0
+N=C(N)c1ccc2c(ccn2Cc2ccc([N+](=O)[O-])cc2N)c1,CHEMBL101559,0
+N=C(N)c1ccc2c(ccn2Cc2cccc(N)c2)c1,CHEMBL319122,0
+N=C(N)c1ccc2c(ccn2Cc2cccc([N+](=O)[O-])c2)c1,CHEMBL329730,0
+N=C(N)c1ccc2c(ccn2Cc2ccccc2)c1,CHEMBL101343,0
+N=C(N)c1cccc(-c2cc(CC(=O)O)cc(-c3cc4cc(C(=N)N)ccc4[nH]3)c2O)c1,CHEMBL421303,0
+N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)c1,CHEMBL106869,0
+N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1,CHEMBL104241,0
+N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1,CHEMBL107592,0
+N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)c1,CHEMBL107256,0
+N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1,CHEMBL104970,0
+N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)c1,CHEMBL107210,0
+N=C(N)c1cccc(CCNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)c1,CHEMBL81529,0
+N=C(N)c1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)c1,CHEMBL77344,0
+N=C(N)c1cccc(COc2cc(OCc3cccc(C(=N)N)c3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)c1,CHEMBL3289301,0
+N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1,CHEMBL322165,0
+N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1,CHEMBL107282,0
+N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1,CHEMBL3219103,0
+N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(=O)O)CC2)c1,CHEMBL495143,0
+N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC[C@H]2C(=O)O)c1,CHEMBL495010,0
+N=C(N)c1cccc(Cn2ccc3cc(C(=N)N)ccc32)c1,CHEMBL101726,0
+N=C(N)c1nc(Cl)c(NCC(=O)O)nc1N,CHEMBL2013182,0
+N=C(N)c1ncc(NCC(=O)O)nc1N,CHEMBL2013183,0
+NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,CHEMBL1595314,0
+NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1,CHEMBL1415847,0
+NC(=O)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1,CHEMBL1945664,0
+NC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N,CHEMBL2013184,0
+NC(N)=NC(=O)c1ncc(NCC(=O)O)nc1N,CHEMBL2013186,0
+NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C(=O)CCC(=O)N1CCCCC1,CHEMBL1202120,0
+NC(N)=NCCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL97651,0
+NC(N)=NCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL330369,0
+NC(N)=NCCCCNC(=O)C1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL95081,0
+NC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1,CHEMBL96254,0
+NC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL63033,0
+NC(N)=NCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL433200,0
+NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,CHEMBL44500,0
+NC(N)Nc1ccc(CC(=O)c2ccccc2)cc1,CHEMBL236081,0
+NC(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,CHEMBL346607,0
+NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(CC(=O)O)cc2)CC1,CHEMBL5286067,0
+NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](CCCc2ccccc2)C(=O)N2CCC(CCN)CC2)c1,CHEMBL518010,0
+NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](CCc2ccccc2)C(=O)N2CCC(CCN)CC2)c1,CHEMBL459507,0
+NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2ccc(CN)cc2)C(=O)N2CCC(CCN)CC2)c1,CHEMBL462253,0
+NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(CN)c2)C(=O)N2CCC(CCN)CC2)c1,CHEMBL459525,0
+NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(CCN)CC2)c1,CHEMBL514449,0
+NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,CHEMBL1179439,0
+NCCCCC1NC(=O)CNC(=O)c2cc(CBr)ccc2NC1=O,CHEMBL288018,0
+NCCCCC1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O,CHEMBL288573,0
+NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1,CHEMBL536972,0
+NCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1,CHEMBL4081997,0
+NCCOc1c(Cl)cc(C(=O)Nc2ccccc2)cc1Cl,CHEMBL253377,0
+NCCOc1c(Cl)cc(C(=O)O)cc1Cl,CHEMBL401484,0
+NCCOc1c(Cl)cc(Nc2cnc3ccccn23)cc1Cl,CHEMBL3740983,0
+NCCOc1ccc(Nc2cnc3ccccn23)cc1,CHEMBL3741860,0
+NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1,CHEMBL3780324,0
+NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1,CHEMBL3393386,0
+NC[C@H]1CC[C@H](C(=O)O)CC1,CHEMBL877,0
+NC[C@H]1CC[C@H](Nc2cnc3ccccn23)CC1,CHEMBL3740839,0
+NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NC(=O)C(=O)O,CHEMBL231595,0
+NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NC(=O)CC(=O)O,CHEMBL230025,0
+NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NCC(=O)O,CHEMBL397251,0
+NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)O,CHEMBL231494,0
+NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1,CHEMBL397921,0
+NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cnccc21,CHEMBL372449,0
+NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccc(O)cc1)NCC(=O)O,CHEMBL395970,0
+NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NCC(=O)OC1CCCCC1,CHEMBL229036,0
+NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)O,CHEMBL389960,0
+NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1,CHEMBL396286,0
+NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccccn1)NCC(=O)O,CHEMBL394517,0
+NCc1ccc(Cl)cc1CNC(=O)[C@H](CO)NC(=O)C(CCc1ccccn1)NS(=O)(=O)Cc1ccccc1,CHEMBL228984,0
+NCc1ccc(Cl)cc1CNC(=O)[C@H](CO)NC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1,CHEMBL396058,0
+NCc1ccc(NC(=O)c2ccc3cc(C(N)=O)ccc3c2)cc1,CHEMBL1945666,0
+NCc1ccc(Nc2cnc3ccccn23)cc1,CHEMBL3741382,0
+NCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1,CHEMBL3289299,0
+NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2,CHEMBL255590,0
+NCc1cccc(-c2cccc(Oc3nc(Oc4ccc(C(=O)O)cc4)c(F)cc3F)c2)c1,CHEMBL571568,0
+NCc1cccc(-c2cccc(Oc3nc(Oc4cccc(C(=O)O)c4)c(F)cc3F)c2)c1,CHEMBL571567,0
+NCc1cccc(NC(=O)CN2CCCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1,CHEMBL321466,0
+NCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1,CHEMBL321145,0
+NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F,CHEMBL151939,0
+N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCCCc1c[nH]cn1,CHEMBL92945,0
+N[C@H](CC1CCCCC1)C(=O)N1[C@H](C(=O)NCCCc2c[nH]cn2)C[C@@H]2CCCC[C@@H]21,CHEMBL96888,0
+N[C@H](CO)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1,CHEMBL4548070,0
+Nc1ccc(CNC(=O)CNC(=O)C(CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)cn1,CHEMBL230879,0
+Nc1ccc2c(O)cccc2c1,CHEMBL551755,0
+Nc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1,CHEMBL1945240,0
+Nc1ccc2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2n1,CHEMBL552230,0
+Nc1ccc2cccc(O)c2n1,CHEMBL119647,0
+Nc1ccc2nc(N)ccc2c1,CHEMBL538931,0
+Nc1nc(-c2ccccn2)nn1C(=O)c1cccc2ccccc12,CHEMBL4776259,0
+Nc1noc(-c2nc(Cl)c(N)nc2N)n1,CHEMBL290169,0
+Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CN4)cc12,CHEMBL384129,0
+Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3F)cc12,CHEMBL436766,0
+O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1,CHEMBL3754069,0
+O=C(/C=C/c1ccccc1)CCN1CCOCC1,CHEMBL542969,0
+O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O,CHEMBL341885,0
+O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O,CHEMBL344560,0
+O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,CHEMBL1923468,0
+O=C(CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1cc(Cl)ccc1Cl,CHEMBL397679,0
+O=C(CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1ccc(Cl)s1,CHEMBL231088,0
+O=C(CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1cccs1,CHEMBL231089,0
+O=C(CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCCc1ccncc1,CHEMBL230880,0
+O=C(CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1cccc(Cl)c1,CHEMBL230981,0
+O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1,CHEMBL398380,0
+O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1,CHEMBL233992,0
+O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(C2(CN3CCCC3)CC2)cc1,CHEMBL450578,0
+O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1,CHEMBL399593,0
+O=C(N[C@H]1COC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1,CHEMBL237705,0
+O=C(N[C@H]1C[C@H](CO)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1,CHEMBL237065,0
+O=C(Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1,CHEMBL144342,0
+O=C(Nc1cccc(Br)c1)c1ccn(C(=O)c2ccccc2Cl)n1,CHEMBL243852,0
+O=C(Nc1ccccc1)[C@@H]1CCCCN1C(=O)c1cc2cc(O)c(O)cc2o1,CHEMBL4853600,0
+O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1cc2cc(O)c(O)cc2o1,CHEMBL4875563,0
+O=C(Nc1ccccc1)c1cc2cc(O)c(O)cc2o1,CHEMBL4865575,0
+O=C(Nc1ccccc1)c1ccc2cc(Br)ccc2c1,CHEMBL1945239,0
+O=C(Nc1ccccc1)c1ccc2ccccc2c1,CHEMBL1945238,0
+O=C(Nc1ccccc1NC(=O)c1ccc(Cl)cc1)OCC1CCN(c2ccncc2)CC1,CHEMBL372624,0
+O=C(Nc1nc2cc(O)c(O)cc2s1)C(c1ccccc1)c1ccccc1,CHEMBL4876394,0
+O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccc(I)cc1,CHEMBL4878316,0
+O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccccc1,CHEMBL4850218,0
+O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1,CHEMBL306448,0
+O=C(O)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1,CHEMBL1945663,0
+O=C(O)c1cccc(Nc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1,CHEMBL2206359,0
+O=C(c1c(F)cccc1F)n1cc(Br)cn1,CHEMBL398168,0
+O=C(c1cc(-c2ccccc2)nc2c(-c3cccs3)cccc12)N1CCOCC1,CHEMBL4791246,0
+O=C(c1cc(F)ccc1Cl)n1cccn1,CHEMBL242785,0
+O=C(c1ccc(Cl)cc1Cl)n1cc([N+](=O)[O-])cn1,CHEMBL390694,0
+O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1,CHEMBL3658400,0
+O=C(c1cccc(Br)c1)n1cc([N+](=O)[O-])cn1,CHEMBL243647,0
+O=C(c1ccccc1)n1cc([N+](=O)[O-])cn1,CHEMBL244908,0
+O=C(c1ccccc1)n1ccc([N+](=O)[O-])n1,CHEMBL244940,0
+O=C(c1ccccc1Br)n1cccn1,CHEMBL242998,0
+O=C(c1ccccc1Cl)n1cc(Cl)cn1,CHEMBL243418,0
+O=C(c1ccccc1F)n1cc([N+](=O)[O-])cn1,CHEMBL243646,0
+O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1,CHEMBL414890,0
+O=C1C=CC2(C=C1)O[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)O2,CHEMBL1704703,0
+O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1,CHEMBL1461188,0
+O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1,CHEMBL69612,0
+O=[N+]([O-])c1ccc(OS(=O)(=O)Cc2ccc(-[n+]3ccccc3)cc2)cc1,CHEMBL3250029,0
+O=[N+]([O-])c1ccc(OS(=O)(=O)Cc2cccc(-[n+]3ccccc3)c2)cc1,CHEMBL3250032,0
+Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2,CHEMBL473326,0
+S=C(Nc1ccccc1Cl)N1CCCC(c2ccccc2)=N1,CHEMBL1381760,0

topu-lbvs-full/urok/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "urok",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:45.407620",
+  "n_actives_total": 823,
+  "n_inactives_raw": 8230,
+  "n_inactives_working": 8230,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 699,
+  "train_inactives": 6990,
+  "train_total": 7689,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8493317132442284,
+  "val_actives": 124,
+  "val_inactives": 1240,
+  "val_total": 1364,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15066828675577157,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 17,
+  "test_inactives": 680,
+  "test_total": 697,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3286_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3286_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/urok/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "urok",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.730579",
+  "n_actives_total": 823,
+  "n_inactives_raw": 8230,
+  "n_inactives_working": 8230,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 699,
+  "train_inactives": 6990,
+  "train_total": 7689,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8493317132442284,
+  "val_actives": 124,
+  "val_inactives": 1240,
+  "val_total": 1364,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15066828675577157,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 17,
+  "test_inactives": 680,
+  "test_total": 697,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3286_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3286_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/urok/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "urok",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.930593",
+  "n_actives_total": 823,
+  "n_inactives_raw": 8230,
+  "n_inactives_working": 8230,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 699,
+  "train_inactives": 6990,
+  "train_total": 7689,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8493317132442284,
+  "val_actives": 124,
+  "val_inactives": 1240,
+  "val_total": 1364,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15066828675577157,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 17,
+  "test_inactives": 680,
+  "test_total": 697,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL3286_final_ecfp4.npz",
+  "topu_npz": "CHEMBL3286_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/vgfr2/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "vgfr2",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:45.451889",
+  "n_actives_total": 8618,
+  "n_inactives_raw": 86180,
+  "n_inactives_working": 86180,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 7325,
+  "train_inactives": 73250,
+  "train_total": 80575,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499651891390114,
+  "val_actives": 1293,
+  "val_inactives": 12930,
+  "val_total": 14223,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15003481086098863,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 133,
+  "test_inactives": 5320,
+  "test_total": 5453,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL279_final_ecfp4.npz",
+  "topu_npz": "CHEMBL279_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/vgfr2/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "vgfr2",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.751393",
+  "n_actives_total": 8618,
+  "n_inactives_raw": 86180,
+  "n_inactives_working": 86180,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 7325,
+  "train_inactives": 73250,
+  "train_total": 80575,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499651891390114,
+  "val_actives": 1293,
+  "val_inactives": 12930,
+  "val_total": 14223,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15003481086098863,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 133,
+  "test_inactives": 5320,
+  "test_total": 5453,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL279_final_ecfp4.npz",
+  "topu_npz": "CHEMBL279_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/vgfr2/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "vgfr2",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.952076",
+  "n_actives_total": 8618,
+  "n_inactives_raw": 86180,
+  "n_inactives_working": 86180,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 7325,
+  "train_inactives": 73250,
+  "train_total": 80575,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499651891390114,
+  "val_actives": 1293,
+  "val_inactives": 12930,
+  "val_total": 14223,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15003481086098863,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 133,
+  "test_inactives": 5320,
+  "test_total": 5453,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL279_final_ecfp4.npz",
+  "topu_npz": "CHEMBL279_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/wee1/CHEMBL5491_topUnbiased.csv

@@ -0,0 +1,493 @@
+smiles,ID,is_active
+CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1,CHEMBL2006765,1
+CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,CHEMBL607707,1
+CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21,CHEMBL4097778,1
+COc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12,CHEMBL1973961,1
+COc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1,CHEMBL1288582,1
+C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,CHEMBL3348923,1
+Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,CHEMBL572878,1
+Cc1cc(O)cc(C)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O,CHEMBL369732,1
+Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1,CHEMBL1420829,1
+Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,CHEMBL482967,1
+Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O,CHEMBL214005,1
+NC(=O)c1c(N)n(-c2cccc3[nH]ncc23)c2nc3ccccc3nc12,CHEMBL5199564,1
+C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,CHEMBL2087361,0
+C(=C/c1ccccc1)\C[N+]12CN3CN(CN(C3)C1)C2,CHEMBL4446405,0
+C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2,CHEMBL2035187,0
+C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1,CHEMBL3545154,0
+C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,CHEMBL1873475,0
+C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,CHEMBL3991931,0
+C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,CHEMBL3353410,0
+C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1,CHEMBL2138625,0
+C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,CHEMBL31965,0
+C=CC(=O)Nc1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1,CHEMBL4450322,0
+C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1,CHEMBL3969370,0
+C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4C)ccn3)cc2)c1,CHEMBL4082278,0
+C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1,CHEMBL3545308,0
+C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl,CHEMBL3883384,0
+C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl,CHEMBL3884839,0
+C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,CHEMBL411907,0
+C=CCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl,CHEMBL4568120,0
+C=CS(=O)(=O)Nc1ccc(Cc2ccc3ccccc3c2)cc1,CHEMBL4459587,0
+C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1,CHEMBL1454183,0
+CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1,CHEMBL3617968,0
+CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1,CHEMBL2170610,0
+CC(=O)N1CCC(c2ccc(C(=O)NC3=NCCN3)cc2C(F)(F)F)CC1,CHEMBL4540759,0
+CC(=O)N1CCN(c2cc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)ccn2)CC1,CHEMBL1163565,0
+CC(=O)Nc1ccc(/C=N/Nc2nc3ccccc3s2)cc1,CHEMBL3197251,0
+CC(=O)Nc1ccc(Cl)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1Cl,CHEMBL180740,0
+CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,CHEMBL2103875,0
+CC(=O)Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1,CHEMBL1822054,0
+CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,CHEMBL189963,0
+CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O,CHEMBL4578164,0
+CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1,CHEMBL4521353,0
+CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1,CHEMBL2205766,0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,CHEMBL576982,0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1,CHEMBL4793380,0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1,CHEMBL166031,0
+CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1,CHEMBL296468,0
+CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,CHEMBL2028663,0
+CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,CHEMBL1614725,0
+CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O,CHEMBL4475494,0
+CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1,CHEMBL3582478,0
+CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1,CHEMBL4518342,0
+CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,CHEMBL1230607,0
+CC(C)N1C(=O)C(NCCCN(C)C)=C(c2cn(C)c3ccccc23)C1=O,CHEMBL4533018,0
+CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,CHEMBL3590106,0
+CC(C)Nc1sc(C(=O)c2ccc(Cl)s2)c(N)c1C#N,CHEMBL4563315,0
+CC(C)[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23,CHEMBL1834324,0
+CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1,CHEMBL3545085,0
+CC(C)c1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1,CHEMBL1715674,0
+CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,CHEMBL1241674,0
+CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21,CHEMBL3719135,0
+CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,CHEMBL1825138,0
+CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,CHEMBL572881,0
+CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1,CHEMBL3099716,0
+CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1,CHEMBL3099720,0
+CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3cn[nH]c3)nc21,CHEMBL3758502,0
+CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)N,CHEMBL4096145,0
+CC1=C(C#N)C(c2ccc3c(c2)c(NC(=O)c2ccccc2C)nn3C)C(C#N)=C(C)N1,CHEMBL4630642,0
+CC1=C(C#N)[C@@H](c2ccc3[nH]nc(C)c3c2)C(C#N)=C(c2ccc(Cl)cc2)N1,CHEMBL4522773,0
+CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1,CHEMBL1221986,0
+CCC(=N\O)/C(C)=C/c1ccc(F)cc1,CHEMBL3697701,0
+CCC(=O)N[C@@H]1CC[C@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1,CHEMBL1834199,0
+CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1,CHEMBL1834184,0
+CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1,CHEMBL4206831,0
+CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl,CHEMBL3884293,0
+CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12,CHEMBL4522930,0
+CCCCCc1cc2nn(-c3ccccc3)cc2cn1,CHEMBL4249686,0
+CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC,CHEMBL4513786,0
+CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC,CHEMBL111612,0
+CCCCS(=O)(=O)/C=C\C=C/S(=O)(=O)CCCC,CHEMBL1563483,0
+CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1,CHEMBL332794,0
+CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,CHEMBL1229517,0
+CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,CHEMBL1230020,0
+CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1,CHEMBL189584,0
+CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)cc1,CHEMBL1462014,0
+CCN(CC)c1ccc(/C=N/NC(=O)c2ccco2)cc1,CHEMBL1971267,0
+CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)cc1,CHEMBL566096,0
+CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O,CHEMBL415049,0
+CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,CHEMBL215152,0
+CCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc1)C2,CHEMBL4545456,0
+CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,CHEMBL574738,0
+CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1,CHEMBL1171523,0
+CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,CHEMBL3301610,0
+CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1,CHEMBL3699142,0
+CCOC(=O)C1=C(c2ccccc2)O/C(=C(/C#N)C(F)(F)F)S1,CHEMBL1453212,0
+CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1,CHEMBL410484,0
+CCOC(=O)N1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(N)c(=O)c23)C1,CHEMBL5272317,0
+CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1,CHEMBL1939876,0
+CCOC(=O)c1cccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1,CHEMBL1708193,0
+CCOC(=O)c1sc(-c2ccncc2)nc1O,CHEMBL3261228,0
+CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O,CHEMBL4516982,0
+CCOc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccn2C)c1,CHEMBL1458306,0
+CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1,CHEMBL460702,0
+CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12,CHEMBL4794578,0
+CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,CHEMBL2105759,0
+CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1,CHEMBL3991929,0
+CCS(=O)(=O)c1cc2cc(C[C@@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1,CHEMBL4531220,0
+CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1,CHEMBL3358954,0
+CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,CHEMBL3544932,0
+CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O,CHEMBL4802045,0
+CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccn(C)n1,CHEMBL2402081,0
+CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,CHEMBL513909,0
+CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,CHEMBL3622821,0
+CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F,CHEMBL3039513,0
+CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,CHEMBL14762,0
+CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,CHEMBL2216870,0
+CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,CHEMBL1738797,0
+CCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1,CHEMBL2333445,0
+CCc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1,CHEMBL1722927,0
+CCc1cccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1,CHEMBL1699008,0
+CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12,CHEMBL4580220,0
+CCc1ccccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12,CHEMBL1725985,0
+CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12,CHEMBL2103840,0
+CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21,CHEMBL3545366,0
+CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,CHEMBL3545215,0
+CN(C)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CC3)no2)cn1,CHEMBL4560241,0
+CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1,CHEMBL3417525,0
+CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,CHEMBL3545110,0
+CN(C)C(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1,CHEMBL2348350,0
+CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1,CHEMBL5092606,0
+CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,CHEMBL1173655,0
+CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,CHEMBL5086595,0
+CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1,CHEMBL1908395,0
+CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1,CHEMBL521179,0
+CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1,CHEMBL477989,0
+CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,CHEMBL91829,0
+CN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F,CHEMBL3798256,0
+CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1,CHEMBL4438748,0
+CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl,CHEMBL4538591,0
+CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,CHEMBL1822792,0
+CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1,CHEMBL1643772,0
+CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,CHEMBL561132,0
+CN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O,CHEMBL4518706,0
+CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,CHEMBL1084546,0
+CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21,CHEMBL607535,0
+CN1C(=O)[C@@H](NC(=O)c2n[nH]c3ncc(C(F)(F)C(F)(F)F)cc23)COc2ccccc21,CHEMBL4785812,0
+CN1C(=O)c2c(-c3ccccc3)cc3c(c2C1=O)c1cc(O)ccc1n3C,CHEMBL378921,0
+CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1,CHEMBL1944698,0
+CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1,CHEMBL3402762,0
+CN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1,CHEMBL4878072,0
+CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1,CHEMBL3039525,0
+CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1,CHEMBL1164265,0
+CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1,CHEMBL1164180,0
+CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)cn2)CC1,CHEMBL1164181,0
+CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(F)ccc3F)CCN4)cn2)CC1,CHEMBL1165499,0
+CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,CHEMBL1983268,0
+CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1,CHEMBL1989043,0
+CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1,CHEMBL3426891,0
+CN1CCN(c2ccccc2Nc2ncc3c(=O)n(-c4ccccc4Cl)c4nccn4c3n2)CC1,CHEMBL3355526,0
+CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1,CHEMBL4445670,0
+CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,CHEMBL565612,0
+CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,CHEMBL3991935,0
+CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,CHEMBL428690,0
+CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1,CHEMBL3355538,0
+CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O,CHEMBL4282264,0
+CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12,CHEMBL464552,0
+CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1,CHEMBL2079588,0
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,CHEMBL1946170,0
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,CHEMBL1336,0
+CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,CHEMBL3188267,0
+CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,CHEMBL1088751,0
+CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1,CHEMBL2336325,0
+CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12,CHEMBL2220486,0
+CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,CHEMBL1289926,0
+CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1,CHEMBL4535474,0
+CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1,CHEMBL4520788,0
+CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F,CHEMBL3264002,0
+COC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1,CHEMBL1505139,0
+COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,CHEMBL3301612,0
+COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,CHEMBL281948,0
+COC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1,CHEMBL5087398,0
+COC(=O)c1cccc(-c2cnc3[nH]cc(-c4cncnc4)c3c2)c1,CHEMBL5082392,0
+COC(=O)c1ccccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12,CHEMBL1734814,0
+COC1NC(=O)c2c(-c3ccccc3)cc3[nH]c4ccc(O)cc4c3c21,CHEMBL213233,0
+COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,CHEMBL483321,0
+COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1,CHEMBL3545083,0
+COCCNC(=O)c1ccc2c(c1)nc(-c1cnc(-c3ccc(Cl)cc3)[nH]1)n2CCOC,CHEMBL3628628,0
+COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1,CHEMBL4281048,0
+COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2,CHEMBL2204538,0
+CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,CHEMBL402548,0
+CO[C@@H](C)c1c(Nc2ccc([C@@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12,CHEMBL4584981,0
+CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12,CHEMBL4568735,0
+COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,CHEMBL3609749,0
+COc1cc(-c2cn([C@H]3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1,CHEMBL4752561,0
+COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O,CHEMBL116438,0
+COc1cc(C(=O)OCCCCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O,CHEMBL1164563,0
+COc1cc(C)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c(C)c1,CHEMBL180448,0
+COc1cc(C2=NOC(C(=O)NCc3cccs3)C2)cc(OC)c1OC,CHEMBL1507653,0
+COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1,CHEMBL3184679,0
+COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1,CHEMBL1236682,0
+COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1,CHEMBL5076478,0
+COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O,CHEMBL1077979,0
+COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1,CHEMBL1241855,0
+COc1cc(OC)c(C)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1C,CHEMBL359824,0
+COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1Cl,CHEMBL361574,0
+COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl,CHEMBL4092508,0
+COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1,CHEMBL1908396,0
+COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC,CHEMBL283120,0
+COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1,CHEMBL24828,0
+COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,CHEMBL124660,0
+COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1,CHEMBL3544983,0
+COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1,CHEMBL595143,0
+COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,CHEMBL1230609,0
+COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,CHEMBL491473,0
+COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2,CHEMBL461876,0
+COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC,CHEMBL4870304,0
+COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,CHEMBL1289601,0
+COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,CHEMBL1289494,0
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,CHEMBL2110732,0
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,CHEMBL939,0
+COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC,CHEMBL405130,0
+COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC,CHEMBL2029988,0
+COc1cc2oc(-c3cccc(C(=O)Nc4ccc(C)cc4)c3)cc(=O)c2c(OC)c1OC,CHEMBL5273112,0
+COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1,CHEMBL1234354,0
+COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,CHEMBL3218578,0
+COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1,CHEMBL3261517,0
+COc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,CHEMBL1990619,0
+COc1ccc(CNc2ccnc3oc4ccccc4c23)cc1,CHEMBL1290072,0
+COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,CHEMBL261849,0
+COc1ccc(Cl)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1Cl,CHEMBL180401,0
+COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,CHEMBL384304,0
+COc1ccc(N2C(=O)COc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1,CHEMBL4528675,0
+COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2,CHEMBL1094408,0
+COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccccc2)cn1,CHEMBL1574879,0
+COc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1Cl,CHEMBL1718592,0
+COc1ccc(Nc2oc(-c3ccc(OC)cc3)nc2C#N)cc1,CHEMBL1511243,0
+COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1,CHEMBL3991927,0
+COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1,CHEMBL496102,0
+COc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1,CHEMBL4093612,0
+COc1ccc2c3ccnc(C(F)(F)F)c3n(CCCCN)c2c1,CHEMBL2012574,0
+COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,CHEMBL3286797,0
+COc1cccc(/C=N/NC(=O)c2cc3c(OC)c(OC)ccc3[nH]2)c1OC,CHEMBL1975583,0
+COc1cccc(C2=CC(c3cccc(OC)c3OC)n3nnnc3N2)c1,CHEMBL1609019,0
+COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1,CHEMBL3337894,0
+COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12,CHEMBL3120215,0
+CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1,CHEMBL4591082,0
+CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,CHEMBL521851,0
+CS(=O)(=O)NCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1,CHEMBL4539555,0
+CS(=O)(=O)c1ccc(-n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)cc1,CHEMBL4207014,0
+CSc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1,CHEMBL377867,0
+CSc1cccnc1N1CCN(Cc2nc3ccccc3[nH]2)CC1,CHEMBL4630641,0
+C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,CHEMBL571948,0
+C[C@@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccc1,CHEMBL4538174,0
+C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,CHEMBL3408248,0
+C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,CHEMBL1908394,0
+C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl,CHEMBL2376648,0
+C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21,CHEMBL3334567,0
+C[C@@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N,CHEMBL3797887,0
+C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,CHEMBL221959,0
+C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,CHEMBL514201,0
+C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1,CHEMBL4098877,0
+C[C@@H]1CN(c2cc(-c3nn(C)c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1,CHEMBL4560589,0
+C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1,CHEMBL2103842,0
+C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,CHEMBL3651966,0
+C[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C(=O)NC3(c4nc(C5CCC5)no4)CC3)n21,CHEMBL4577237,0
+C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccn1,CHEMBL4557026,0
+C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1,CHEMBL4594444,0
+C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1,CHEMBL3577885,0
+C[C@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N,CHEMBL3799292,0
+C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1,CHEMBL4537673,0
+C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12,CHEMBL3426621,0
+C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23,CHEMBL1940990,0
+C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23,CHEMBL1940987,0
+C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23,CHEMBL1940981,0
+C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23,CHEMBL1940980,0
+C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1,CHEMBL1091644,0
+C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,CHEMBL10,0
+Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O,CHEMBL274654,0
+Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1,CHEMBL3746293,0
+Cc1c(-c2ccccc2)c(=O)n(C)c2nc(Nc3ccccc3)ncc12,CHEMBL359732,0
+Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,CHEMBL3188551,0
+Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,CHEMBL1088752,0
+Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,CHEMBL4448899,0
+Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1,CHEMBL4552180,0
+Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1F,CHEMBL3589752,0
+Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,CHEMBL1971943,0
+Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,CHEMBL400402,0
+Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O,CHEMBL4082756,0
+Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)CCc2ccccc2)n1,CHEMBL1731310,0
+Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(F)c2)n1,CHEMBL1729906,0
+Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccs2)n1,CHEMBL1722496,0
+Cc1cc(Br)ccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12,CHEMBL1723543,0
+Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O,CHEMBL3182621,0
+Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1,CHEMBL2180604,0
+Cc1cc(C)c(CNc2nc(Cl)nc3c2ncn3C2CCCC2)c(=O)[nH]1,CHEMBL4557538,0
+Cc1cc(Cl)ccc1N=C(S)Nc1ccccn1,CHEMBL1456696,0
+Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,CHEMBL3916717,0
+Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1,CHEMBL482968,0
+Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1,CHEMBL1231124,0
+Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1,CHEMBL1967878,0
+Cc1cc(Nc2nccc(C)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1,CHEMBL3685796,0
+Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1,CHEMBL375671,0
+Cc1cc(O)nc(-n2nc(C)cc2NC(=O)/C=C/c2ccccc2)n1,CHEMBL1714637,0
+Cc1cc(O)nc(-n2nc(C)cc2NC(=O)Cc2ccc(F)cc2)n1,CHEMBL1706124,0
+Cc1cc(O)nc(-n2nc(C)cc2NC(=O)Cc2ccccc2)n1,CHEMBL1717966,0
+Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2cc3ccccc3o2)n1,CHEMBL1733378,0
+Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccc(Br)cc2)n1,CHEMBL1701918,0
+Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccc(F)cc2)n1,CHEMBL1714223,0
+Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2cccc(Cl)c2)n1,CHEMBL1718916,0
+Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccccc2)n1,CHEMBL1728705,0
+Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)n1,CHEMBL1724149,0
+Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Cl)n1,CHEMBL1720668,0
+Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,CHEMBL2165191,0
+Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,CHEMBL377300,0
+Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1,CHEMBL270995,0
+Cc1ccc(-c2cc3c(NCCN)ccc(C(N)=O)c3[nH]2)cc1,CHEMBL1996048,0
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,CHEMBL103667,0
+Cc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)s1,CHEMBL1993058,0
+Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,CHEMBL1171837,0
+Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,CHEMBL3545307,0
+Cc1ccc(CNc2nc(N)nc3[nH]c4cc(C)c(O)cc4c23)cc1,CHEMBL4098682,0
+Cc1ccc(Cl)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1Cl,CHEMBL360689,0
+Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,CHEMBL223360,0
+Cc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c(Cl)c1,CHEMBL1714839,0
+Cc1ccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)nc1,CHEMBL1723594,0
+Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1,CHEMBL4247298,0
+Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1,CHEMBL1908391,0
+Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,CHEMBL941,0
+Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1,CHEMBL586135,0
+Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,CHEMBL477772,0
+Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1,CHEMBL592578,0
+Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1,CHEMBL3218575,0
+Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1,CHEMBL249697,0
+Cc1cccc(CC(=O)Nc2cc(C)nn2-c2nc(C)cc(=O)[nH]2)c1,CHEMBL1704360,0
+Cc1cccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)n1,CHEMBL1703718,0
+Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(C)cc(=O)[nH]2)c1,CHEMBL1699889,0
+Cc1cccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)c1,CHEMBL4174988,0
+Cc1cccn2c1nc(=S)n2C(=O)c1ccco1,CHEMBL1309580,0
+Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1,CHEMBL3039517,0
+Cc1csc2sc(-c3ccnc(SCC(=O)NCc4ccccc4)n3)c(C)c12,CHEMBL1468435,0
+Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12,CHEMBL4062803,0
+Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12,CHEMBL4876497,0
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12,CHEMBL379218,0
+Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1,CHEMBL4455582,0
+Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1ccc(C(N)=O)nc1,CHEMBL4100408,0
+Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,CHEMBL2396661,0
+Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1,CHEMBL3907479,0
+Cc1nc2ccccn2c1-c1csc(Nc2cccc(O)c2)n1,CHEMBL513150,0
+Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,CHEMBL488436,0
+Cc1nccc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]nnc5c4)[C@@H]3C2)n1,CHEMBL4552354,0
+Cc1noc([C@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)C3)C2)n1,CHEMBL4630643,0
+ClC/C=C/C[N+]12CN3CN(CN(C3)C1)C2,CHEMBL4438024,0
+Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,CHEMBL101253,0
+Cn1c(=O)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc2cnc(Nc3ccccc3)nc21,CHEMBL181871,0
+Cn1c(=O)c(-c2c(Cl)ccc(CN)c2Cl)cc2cnc(Nc3ccccc3)nc21,CHEMBL181822,0
+Cn1c(=O)c(-c2c(Cl)ccc(Cl)c2Cl)cc2cnc(Nc3ccccc3)nc21,CHEMBL360225,0
+Cn1c(=O)c(-c2c(Cl)cccc2C(F)(F)F)cc2cnc(Nc3ccccc3)nc21,CHEMBL360698,0
+Cn1c(=O)c(-c2c(O)cccc2O)cc2cnc(Nc3ccccc3)nc21,CHEMBL360544,0
+Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,CHEMBL1615025,0
+Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21,CHEMBL3745885,0
+Cn1c(=O)cc(OCCCC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21,CHEMBL1728611,0
+Cn1c(=O)cc(OCCCC(=O)Nc2cccc(Cl)c2)c2ccccc21,CHEMBL1734299,0
+Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,CHEMBL1879463,0
+Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1,CHEMBL3545076,0
+Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,CHEMBL2133806,0
+Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,CHEMBL1236107,0
+Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1,CHEMBL2323775,0
+Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1,CHEMBL2386889,0
+Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,CHEMBL300138,0
+Cn1cc(Cl)c2c(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)ccnc21,CHEMBL4546802,0
+Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O,CHEMBL5089164,0
+Cn1cccc1/C=C1\SC(Nc2ccccc2)=NC1=O,CHEMBL1573639,0
+Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21,CHEMBL3187723,0
+Cn1cncc1[C@@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1,CHEMBL4526341,0
+Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1,CHEMBL1939880,0
+Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1,CHEMBL4455357,0
+Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl,CHEMBL3137336,0
+Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl,CHEMBL2219422,0
+Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,CHEMBL3544964,0
+FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2ccoc12,CHEMBL4078893,0
+FC(F)(F)CNc1nc(Nc2ccc3cn[nH]c3c2)nc2ccoc12,CHEMBL4066664,0
+FC(F)(F)c1ccc(Cl)cc1CN1CCNc2ncc(-c3ccnc(N4CCNCC4)c3)cc21,CHEMBL1163566,0
+FC(F)(F)c1ccc2c(c1)nc(-c1cccnc1)n2C1CC1,CHEMBL3582461,0
+Fc1ccc(Nc2ncnc(Nc3ccc4[nH]ncc4c3)n2)cc1,CHEMBL1971556,0
+Fc1ccc(Nc2ncnc(Nc3ccc4cn[nH]c4c3)n2)cc1,CHEMBL1995201,0
+N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1,CHEMBL3186534,0
+N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N3CCCC3)c(=O)n3ccccc23)CC1,CHEMBL2204283,0
+N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1,CHEMBL1800285,0
+N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,CHEMBL1078178,0
+N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,CHEMBL1789941,0
+N#Cc1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1,CHEMBL4063249,0
+N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1,CHEMBL3393348,0
+N#Cc1cccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1,CHEMBL5091627,0
+N#Cc1cccc(Nc2ncnc(Nc3ccc(F)cc3)n2)c1,CHEMBL1974582,0
+NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1,CHEMBL2041933,0
+NC(=O)c1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12,CHEMBL3321807,0
+NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1,CHEMBL253969,0
+NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1,CHEMBL440084,0
+NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,CHEMBL1090090,0
+NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1,CHEMBL2325741,0
+NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,CHEMBL1079175,0
+NS(=O)(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CC2)ccc1Oc1cccc(Cl)c1,CHEMBL4516843,0
+NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1,CHEMBL4521594,0
+N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,CHEMBL2048872,0
+N[C@H]1CC[C@H](Nc2nc(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)c3ncn(C4CCCC4)c3n2)CC1,CHEMBL3084838,0
+Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1,CHEMBL4436748,0
+Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1,CHEMBL1834318,0
+Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2,CHEMBL1834330,0
+Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,CHEMBL2017974,0
+Nc1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1,CHEMBL4585920,0
+Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,CHEMBL230011,0
+Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,CHEMBL191003,0
+Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F,CHEMBL3715238,0
+Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OC1CCCCC1,CHEMBL4785602,0
+Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccncc1,CHEMBL4749141,0
+Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1,CHEMBL551064,0
+O/C(=C\c1nc2ccccc2nc1O)c1cccs1,CHEMBL1989922,0
+O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cn1,CHEMBL1366272,0
+O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO,CHEMBL5076728,0
+O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO,CHEMBL4526274,0
+O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)NCc1ccc(F)cc1,CHEMBL1346084,0
+O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,CHEMBL571546,0
+O=C(N1CCS(=O)(=O)CC1)N1C[C@H](c2ccc(OC(F)(F)F)cc2)C[C@H](c2nc(C3CC3)no2)C1,CHEMBL4630644,0
+O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1ccccc1-n1cccc1,CHEMBL1455279,0
+O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl,CHEMBL445813,0
+O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1,CHEMBL4531775,0
+O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F,CHEMBL2107832,0
+O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1,CHEMBL4564312,0
+O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,CHEMBL105442,0
+O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,CHEMBL1614766,0
+O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,CHEMBL507361,0
+O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3ccncc3)CN2C1=O)OC1CCCC1,CHEMBL4516471,0
+O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1,CHEMBL495727,0
+O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O,CHEMBL536151,0
+O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F,CHEMBL4750196,0
+O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1,CHEMBL3545328,0
+O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1,CHEMBL80799,0
+O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,CHEMBL482767,0
+O=C(Nc1cccc([C@@H]2CN(c3ncnc4[nH]ccc34)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1,CHEMBL4564973,0
+O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1,CHEMBL4555459,0
+O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12,CHEMBL1077739,0
+O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,CHEMBL4436895,0
+O=C(Nc1cccnn1)N1CC(C/C=C/c2cncc(Oc3ccc(C(F)(F)F)cn3)n2)C1,CHEMBL4780458,0
+O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,CHEMBL1651534,0
+O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1,CHEMBL4458424,0
+O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,CHEMBL3301607,0
+O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1,CHEMBL3182444,0
+O=C(O)CSc1ncnc2cc(-c3cc4ccccc4s3)sc12,CHEMBL4752776,0
+O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1,CHEMBL4539943,0
+O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,CHEMBL259084,0
+O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,CHEMBL1230165,0
+O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,CHEMBL2146883,0
+O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1,CHEMBL414890,0
+O=C1CCc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1,CHEMBL4075278,0
+O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1,CHEMBL3544966,0
+O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12,CHEMBL2103882,0
+O=C1NC(=O)c2c1c(-c1ccc(-c3ccccc3)cc1)cc1[nH]c3ccc(O)cc3c21,CHEMBL484985,0
+O=C1NC(=O)c2c1c(-c1ccc(C(F)(F)F)cc1)cc1[nH]c3ccc(O)cc3c21,CHEMBL215706,0
+O=C1NC(=O)c2c1c(-c1cccc(-c3ccccc3)c1)cc1[nH]c3ccc(O)cc3c21,CHEMBL384293,0
+O=C1NC(=O)c2c1c(-c1cccc(C(F)(F)F)c1)cc1[nH]c3ccc(O)cc3c21,CHEMBL211627,0
+O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3cccc(O)c3c21,CHEMBL379264,0
+O=C1NC(=O)c2c1c(C1CCNC1)cc1[nH]c3ccc(O)cc3c21,CHEMBL377204,0
+O=C1NC(c2ccccn2)Sc2ccccc21,CHEMBL4561806,0
+O=C1NCc2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21,CHEMBL386979,0
+O=C1OC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21,CHEMBL209894,0
+O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21,CHEMBL2152944,0
+O=S(=O)(C/C(=C/CO)S(=O)(=O)c1ccccc1)c1ccccc1,CHEMBL1465527,0
+O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F,CHEMBL1091513,0
+O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,CHEMBL1233300,0
+O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,CHEMBL38380,0
+O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12,CHEMBL505670,0
+O=c1[nH]ccc2cc(OC3CCNCC3)ccc12,CHEMBL1667969,0
+O=c1c2cnc(NC3CCCCC3)nc2n2ccnc2n1-c1ccccc1Cl,CHEMBL3355520,0
+O=c1n(Cc2cncn2-c2cccc(Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F,CHEMBL5465173,0
+O=c1nc(-c2ccccn2)sc2ccccc12,CHEMBL4516611,0
+O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,CHEMBL119385,0
+O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1,CHEMBL3545157,0
+OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1,CHEMBL525191,0
+OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,CHEMBL2001019,0
+O[C@H]1CC[C@H](Nc2nccc(-n3ccc4ccccc43)n2)CC1,CHEMBL2425646,0
+O[C@H]1CC[C@H](Nc2nccc(-n3ncc4ccccc43)n2)CC1,CHEMBL2425645,0
+O[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1,CHEMBL2425654,0
+Oc1ccc2oc3ncc(O)c(-c4ccccc4)c3c2c1,CHEMBL2163772,0
+S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1,CHEMBL2103851,0
+[2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1,CHEMBL5081774,0
+[O-][n+]1onc2c3cc(-c4ccccc4)[nH]c3ccc21,CHEMBL1584754,0
+c1cc(-c2c[nH]c3cnccc23)ccn1,CHEMBL4084955,0
+c1cc(NC2CCCCC2)nc(Nc2ccc3[nH]ncc3c2)n1,CHEMBL1964648,0
+c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1,CHEMBL1614713,0
+c1cc2[nH]c3c(c2c2nonc12)CCCC3,CHEMBL1700355,0
+c1ccc(-c2cc3c(ccc4nonc43)[nH]2)cc1,CHEMBL1708880,0
+c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1,CHEMBL440687,0

topu-lbvs-full/wee1/splits/seed_2026/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "wee1",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:45.506313",
+  "n_actives_total": 529,
+  "n_inactives_raw": 5290,
+  "n_inactives_working": 5290,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 449,
+  "train_inactives": 4490,
+  "train_total": 4939,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8487712665406427,
+  "val_actives": 80,
+  "val_inactives": 800,
+  "val_total": 880,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15122873345935728,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 12,
+  "test_inactives": 480,
+  "test_total": 492,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL5491_final_ecfp4.npz",
+  "topu_npz": "CHEMBL5491_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/wee1/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "wee1",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:47.778603",
+  "n_actives_total": 529,
+  "n_inactives_raw": 5290,
+  "n_inactives_working": 5290,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 449,
+  "train_inactives": 4490,
+  "train_total": 4939,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8487712665406427,
+  "val_actives": 80,
+  "val_inactives": 800,
+  "val_total": 880,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15122873345935728,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 12,
+  "test_inactives": 480,
+  "test_total": 492,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL5491_final_ecfp4.npz",
+  "topu_npz": "CHEMBL5491_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/wee1/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "wee1",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:49.979547",
+  "n_actives_total": 529,
+  "n_inactives_raw": 5290,
+  "n_inactives_working": 5290,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 449,
+  "train_inactives": 4490,
+  "train_total": 4939,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8487712665406427,
+  "val_actives": 80,
+  "val_inactives": 800,
+  "val_total": 880,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15122873345935728,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 12,
+  "test_inactives": 480,
+  "test_total": 492,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL5491_final_ecfp4.npz",
+  "topu_npz": "CHEMBL5491_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}