Add files using upload-large-folder tool

topu-lbvs-full/5ht3a/CHEMBL1899_final_ecfp4.npz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1f69ecce9345e65afc3fe7649aa0402fd41c101b6ba60aecbb39d3f71c6c67e8
+size 875245

topu-lbvs-full/5ht3a/CHEMBL1899_topUnbiased_ecfp4.npz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:64617eb62f00139997578b5f52ae9863a36262c35f61e6b21c0b10939c183402
+size 181014

topu-lbvs-full/5ht3a/splits/seed_2026/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b5aafc89a811c21d4a7fa3c58d736ea289746ea375c3beee2945734afc0618a4
+size 54160

topu-lbvs-full/5ht3a/splits/seed_2026/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9627d16ddff871329c8eb101e241af4daddb769400ab1a9831656bf0ea463f1f
+size 9720

topu-lbvs-full/5ht3a/splits/seed_2027/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8df46605b22a1ae7d48025f9d3c06fc7a50474fa0d4a27c4d0159bb93be1427c
+size 54160

topu-lbvs-full/5ht3a/splits/seed_2027/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0e1ff40300505b9fa83dfdd5003a8557dc9f4caa7d845c920cdd06ead8bc0213
+size 9720

topu-lbvs-full/5ht3a/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "5ht3a",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:47.820358",
+  "n_actives_total": 723,
+  "n_inactives_raw": 7230,
+  "n_inactives_working": 7230,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 614,
+  "train_inactives": 6140,
+  "train_total": 6754,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8492392807745505,
+  "val_actives": 109,
+  "val_inactives": 1090,
+  "val_total": 1199,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1507607192254495,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 49,
+  "test_inactives": 1960,
+  "test_total": 2009,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1899_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1899_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/5ht3a/splits/seed_2028/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:06a4123b928665a410dcb96125d156f26dc416c7211b288ce7caa979e7532ff9
+size 54160

topu-lbvs-full/5ht3a/splits/seed_2028/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bff1b4fdf7c61b681690ad960e7c0cbfa808719cea7adc3ad563685431740b02
+size 9720

topu-lbvs-full/5ht6r/CHEMBL3371_final_ecfp4.npz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9ad60bc627f8b0bd23ddf963f973b2091be9a2803104a8fb7e6013a919a4e122
+size 4458286

topu-lbvs-full/5ht6r/CHEMBL3371_topUnbiased_ecfp4.npz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e8e6b4c639cdcdce10ca1bcb83bdc09c21892695ee45e5e634ca6232293700b2
+size 167640

topu-lbvs-full/5ht6r/splits/seed_2026/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bc52122b82d539a3fc28a4f2d7aeb7931dc92beb01152f7b09fe4af84b5c2dc3
+size 305576

topu-lbvs-full/5ht6r/splits/seed_2026/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6a320affa0621b33c9472c2ce9c1e3572544617fd2fdda119a14fb5fb7b998b9
+size 54072

topu-lbvs-full/5ht6r/splits/seed_2027/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:78b7257d86cc3258570eeefa08a21f1ebf7e043f9acb5d0a882104bba4320db8
+size 305576

topu-lbvs-full/5ht6r/splits/seed_2027/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:dde6fe92841a1f3b896adf24dbe33be7a993c8e20ee74fb6ffecac2b576bb26a
+size 54072

topu-lbvs-full/5ht6r/splits/seed_2028/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b70991a351cc657182c2ea18d6aac71d4d4ca50505e1a7c27d28985680bb0ebe
+size 305576

topu-lbvs-full/5ht6r/splits/seed_2028/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2113ce10451fee1f542aae6c1bf17fc225794f9947d103276cc942b22d3ffcc5
+size 54072

topu-lbvs-full/aa2ar/CHEMBL251_final_ecfp4.npz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0f332200754aa57ae052c4115602c999fe2dc041a2d97eb8046f5287d30cbc78
+size 5488130

topu-lbvs-full/aa2ar/CHEMBL251_topUnbiased_ecfp4.npz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6763ba1a0b927a3bace680c5a288c5597f56b56ef50325d4edcb56a62d0d89cf
+size 417745

topu-lbvs-full/aa2ar/splits/seed_2026/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d84b423d5f17a91893e04eb5a2eae37b8320db77e0ebac7ba1b05586ecac4742
+size 376504

topu-lbvs-full/aa2ar/splits/seed_2026/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f4af364ffa4054031733e8970fdb616f5612a062dfbb31f39f4b357afe87058b
+size 66568

topu-lbvs-full/aa2ar/splits/seed_2027/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ee6c0e468b9cbdd6b054becb2230436dc0b0391a6c0262350c7354a4c8e1aca4
+size 376504

topu-lbvs-full/aa2ar/splits/seed_2027/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5e60b9bbcd0fd758bf4cffa41564ff0cc7095f7bb9ee24caffb5709a786e65bc
+size 66568

topu-lbvs-full/aa2ar/splits/seed_2028/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8308f1e87727b91d60a79484e95dcaa076a7fdbc27f191cd74656513a6ca444f
+size 376504

topu-lbvs-full/aa2ar/splits/seed_2028/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7be0d5bdd9d1bfc3b2a53295d9cfb708a3ec5265fb354a43d4e7aac1822ecdeb
+size 66568

topu-lbvs-full/aa3r/CHEMBL256_final_ecfp4.npz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:37485e0c4591706d4e0f93f8eff3ed9d249e1f324260beff30d8660cb53928dd
+size 4394841

topu-lbvs-full/aa3r/CHEMBL256_topUnbiased_ecfp4.npz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d9ecc1dc9d23309acd8a569a7662a14baf376f90633eff05b888cd1c0f1f26e0
+size 389933

topu-lbvs-full/aa3r/splits/seed_2026/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5d163c28017934ae9e26a932ff89d0b4fee546620807179279fc0c50d3b28f27
+size 300912

topu-lbvs-full/aa3r/splits/seed_2026/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b4aa59431615eb55dea208c4da45443057d991daa489a5cadcd32693aac9185f
+size 53280

topu-lbvs-full/aa3r/splits/seed_2027/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:279909c483ff12983ba3d37d04fa126fbd32eb49772505cabd06d5c9af4b3b9c
+size 300912

topu-lbvs-full/aa3r/splits/seed_2027/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:87f83c91706f3b6dab3e5fb0422d69e05d407f31055752a0a1dcfe2db4590c58
+size 53280

topu-lbvs-full/aa3r/splits/seed_2028/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4da8f81a578db227a7f5f3ed43960f9e60665a1839a4abfa46516f2e768e2f84
+size 300912

topu-lbvs-full/aa3r/splits/seed_2028/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:076b4777c25b1e7c332ee7376d4098d4d00d8de04f7c9e6acd0aa93ed7e203d4
+size 53280

topu-lbvs-full/abl1/splits/seed_2026/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2b337da8055ded1c924def70ee595b2f3682e512ca1d71b59e55c26a66ed4cab
+size 173840

topu-lbvs-full/abl1/splits/seed_2026/val_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8743c081e3172894ff64bc7f7e58b3885f3a50bb94e1f960929ab21d7903df84
+size 30840

topu-lbvs-full/abl1/splits/seed_2027/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "abl1",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:45.667093",
+  "n_actives_total": 2323,
+  "n_inactives_raw": 23230,
+  "n_inactives_working": 23230,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1974,
+  "train_inactives": 19740,
+  "train_total": 21714,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8497632371932845,
+  "val_actives": 349,
+  "val_inactives": 3490,
+  "val_total": 3839,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15023676280671544,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 97,
+  "test_inactives": 3880,
+  "test_total": 3977,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1862_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1862_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/abl1/splits/seed_2027/train_idx.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:38d8c4ace6f4968d9f8f66fcd4bb0615be42ee7690df31ccc0edb78019ce6bfd
+size 173840

topu-lbvs-full/abl1/splits/seed_2028/split_info.json

@@ -0,0 +1,30 @@
+{
+  "target": "abl1",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:47.934235",
+  "n_actives_total": 2323,
+  "n_inactives_raw": 23230,
+  "n_inactives_working": 23230,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 1974,
+  "train_inactives": 19740,
+  "train_total": 21714,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8497632371932845,
+  "val_actives": 349,
+  "val_inactives": 3490,
+  "val_total": 3839,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15023676280671544,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 97,
+  "test_inactives": 3880,
+  "test_total": 3977,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1862_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1862_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

topu-lbvs-full/ace/CHEMBL1808_topUnbiased.csv

@@ -0,0 +1,411 @@
+smiles,ID,is_active
+CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O,CHEMBL340119,1
+CCCCC(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1,CHEMBL78001,1
+CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,CHEMBL838,1
+CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL91090,1
+CC[C@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O,CHEMBL269996,1
+CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL378864,1
+C[C@@H](CCC(=O)O)C(=O)N1CCCC1C(=O)O,CHEMBL62678,1
+C[C@H](NC(=O)CCS)C(=O)O,CHEMBL78440,1
+NC(CS)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL412666,1
+O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)O)c1ccccc1,CHEMBL10465,1
+C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,CHEMBL139702,0
+C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C=C)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,CHEMBL4075641,0
+CC(=O)SCC(C)C(=O)N1CCc2ccccc2C1,CHEMBL57202,0
+CC(=O)SCC(C)C(=O)N1CCc2ccccc2C1C(=O)O,CHEMBL57201,0
+CC(=O)SCC(C)C(=O)N1Cc2ccccc2C1C(=O)O,CHEMBL57200,0
+CC(=O)SCC(C)C(=O)NCc1ccccc1,CHEMBL326801,0
+CC(=O)SCC1CCCN(C(C(=O)O)c2ccccc2)C1=O,CHEMBL12006,0
+CC(=O)SCC1CCCN(C(C)C(=O)O)C1=O,CHEMBL416339,0
+CC(=O)SCC1CCCN(CC(=O)O)C1=O,CHEMBL11795,0
+CC(=O)SCC1CCCN(CC(N)=O)C1=O,CHEMBL12050,0
+CC(=O)SCC1CCN(CC(=O)O)C1=O,CHEMBL11783,0
+CC(=O)SCCC(=O)N1Cc2ccccc2C1C(=O)O,CHEMBL61137,0
+CC(=O)SC[C@@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](C)C(=O)OCc1ccccc1,CHEMBL325695,0
+CC(C(=O)N1CCC[C@H]1C(=O)O)S(=O)(=O)C(CCc1ccccc1)C(=O)O,CHEMBL1907751,0
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O,CHEMBL386032,0
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL215163,0
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL212864,0
+CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCS,CHEMBL311316,0
+CC(C)(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O,CHEMBL93206,0
+CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O,CHEMBL4746566,0
+CC(C)(S)C(=O)N[C@@H](CC(=O)O)C(=O)O,CHEMBL446407,0
+CC(C)(S)C(=O)N[C@@H](CS)C(=O)O,CHEMBL80830,0
+CC(C)(S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL80981,0
+CC(C)CC(NC(=O)C(Cc1ccccc1)NP(C)(O)=S)C(=O)O,CHEMBL277431,0
+CC(C)CC(NC(Cc1ccccc1)NP(=O)(O)CNC(=O)CCc1ccccc1)C(=O)O,CHEMBL277394,0
+CC(C)CC(NC(Cc1ccccc1)NP(=O)(O)CNC(=O)Cc1ccccc1)C(=O)O,CHEMBL20089,0
+CC(C)CC(NC(Cc1ccccc1)NP(=O)(O)CNC(=O)[C@H](C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O,CHEMBL429227,0
+CC(C)CC(NC(Cc1ccccc1)NP(=O)(O)CNC(=O)c1ccccc1)C(=O)O,CHEMBL19443,0
+CC(C)CC(N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O,CHEMBL5220968,0
+CC(C)C[C@@H](C(=O)O)N1CCO[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O,CHEMBL5266415,0
+CC(C)C[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O,CHEMBL3221963,0
+CC(C)C[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,CHEMBL3221965,0
+CC(C)C[C@@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O,CHEMBL5220314,0
+CC(C)C[C@H](C(=O)O)N1CCO[C@@H](c2ccccc2)[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O,CHEMBL311838,0
+CC(C)C[C@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O,CHEMBL3221964,0
+CC(C)C[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,CHEMBL3222111,0
+CC(C)C[C@H](N)C(=O)NCC(=O)O,CHEMBL55711,0
+CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL1807677,0
+CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3321761,0
+CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O,CHEMBL541207,0
+CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322006,0
+CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322001,0
+CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322015,0
+CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL1807676,0
+CC(C)C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL188695,0
+CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3321999,0
+CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL56154,0
+CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322011,0
+CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL56099,0
+CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)C(C)C,CHEMBL3322109,0
+CC(C)C[C@H](NC(=O)CCC(=O)O)C(=O)O,CHEMBL309782,0
+CC(C)C[C@H](NC(=O)CN)C(=O)O,CHEMBL56119,0
+CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322106,0
+CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322004,0
+CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322012,0
+CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O,CHEMBL90260,0
+CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C,CHEMBL3322130,0
+CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322122,0
+CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322134,0
+CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3321996,0
+CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322121,0
+CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,CHEMBL8234,0
+CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322118,0
+CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322137,0
+CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322135,0
+CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322136,0
+CC(C)C[C@H](S)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CC[C@H](C(=O)O)C1,CHEMBL3960222,0
+CC(C)C[C@H](S)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CC[C@@H](C(=O)O)C1,CHEMBL4110944,0
+CC(C)OC(=O)N1C[C@H](S)CC1CNCc1cc(F)ccc1F,CHEMBL192441,0
+CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1,CHEMBL54677,0
+CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL439762,0
+CC(C)[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322007,0
+CC(C)[C@H](N)C(=O)NCC(=O)O,CHEMBL301546,0
+CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322010,0
+CC(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322003,0
+CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL389820,0
+CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL90069,0
+CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL8486,0
+CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)C(C)C,CHEMBL3322022,0
+CC(C)[C@H](NC(=O)CCC(=O)O)C(=O)O,CHEMBL310764,0
+CC(C)[C@H](NC(=O)CN)C(=O)O,CHEMBL56035,0
+CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL1807679,0
+CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322114,0
+CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C,CHEMBL3322131,0
+CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322113,0
+CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322124,0
+CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322019,0
+CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322112,0
+CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322123,0
+CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O,CHEMBL329372,0
+CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL329894,0
+CC(C)c1ccc(CSC(C)(C)[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1,CHEMBL511339,0
+CC(CCC(=O)N1CCCC1C(=O)O)C(=O)O,CHEMBL293213,0
+CC(CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)O,CHEMBL152188,0
+CC(CS)C(=O)N1CCc2ccccc2C1,CHEMBL59354,0
+CC(CS)C(=O)N1CCc2ccccc2C1C(=O)O,CHEMBL61916,0
+CC(CS)C(=O)N1Cc2ccccc2C1C(=O)O,CHEMBL62203,0
+CC(SC(CCc1ccccc1)C(=O)O)C(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1,CHEMBL26008,0
+CC(SC(CCc1ccccc1)C(=O)O)C(=O)NC1(C(=O)O)CCCC1,CHEMBL285008,0
+CC1=C(C)S(=O)(=O)N(c2c(F)c(F)nc(F)c2F)C1=O,CHEMBL512758,0
+CC1=C(c2ccccc2)C(=O)N(c2c(F)c(F)nc(F)c2F)S1(=O)=O,CHEMBL461946,0
+CCC(C)[C@H](NC(=O)CCC(=O)O)C(=O)O,CHEMBL79008,0
+CCCC(C(=O)O)N1CCCC(CSC(C)=O)C1=O,CHEMBL416706,0
+CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C,CHEMBL1069,0
+CCCCC(CC(=O)NO)S(=O)(=O)C1CCCCC1,CHEMBL77258,0
+CCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1,CHEMBL263501,0
+CCCCC(CC(=O)NO)[S+]([O-])c1ccccc1,CHEMBL75433,0
+CCCCC(CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C,CHEMBL84969,0
+CCCCCCC[C@H](N)C(O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C,CHEMBL4172457,0
+CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CC[S+](C)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL4161811,0
+CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C,CHEMBL308333,0
+CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccccc1,CHEMBL2092878,0
+CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccccc1,CHEMBL1788203,0
+CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C,CHEMBL431210,0
+CCCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1,CHEMBL4533479,0
+CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1,CHEMBL332794,0
+CCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)OCC,CHEMBL41045,0
+CCCc1cnc(N2C[C@H](S)CC2CNCc2cc(F)ccc2F)nc1,CHEMBL194651,0
+CCOC(=O)C(CCc1ccccc1)N(C)C(C)C(=O)N1Cc2ccccc2CC1C(=O)O,CHEMBL291552,0
+CCOC(=O)C(CCc1ccccc1)S(=O)(=O)C(C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL1907753,0
+CCOC(=O)[C@H](CCCCNC(=O)c1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,CHEMBL288370,0
+CCOC(=O)[C@H](CCSC)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,CHEMBL41081,0
+CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,CHEMBL431,0
+CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O,CHEMBL3350318,0
+CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2[C@@H]1C(=O)O,CHEMBL2115076,0
+CCOC(=O)[C@H](COCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,CHEMBL287921,0
+CCOC(=O)[C@H](CSCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,CHEMBL40963,0
+CCOC(=O)[C@H](CSc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,CHEMBL40535,0
+CCOC(=O)[C@H](Cc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,CHEMBL290521,0
+CCOP(=O)(CNC(C)=O)NC(Cc1ccccc1)NC(CCSC)C(=O)O,CHEMBL1744144,0
+CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C,CHEMBL4202767,0
+CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F,CHEMBL4435800,0
+CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2,CHEMBL1950351,0
+CC[C@@H](C)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL78971,0
+CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O,CHEMBL252009,0
+CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)O,CHEMBL398545,0
+CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O,CHEMBL4802045,0
+CC[C@H](C)[C@H](N)C(=O)N1CCC[C@@H]1C(=O)O,CHEMBL94119,0
+CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL1807684,0
+CC[C@H](C)[C@H](N)C(=O)NCC(=O)O,CHEMBL301979,0
+CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL1221478,0
+CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322120,0
+CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322110,0
+CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322005,0
+CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3321997,0
+CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322009,0
+CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322013,0
+CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL91330,0
+CC[C@H](C)[C@H](NC(=O)CN)C(=O)O,CHEMBL55433,0
+CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322117,0
+CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322125,0
+CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322116,0
+CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C,CHEMBL3322108,0
+CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322107,0
+CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322132,0
+CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322126,0
+CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O,CHEMBL5282443,0
+CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O,CHEMBL3640116,0
+CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,CHEMBL519266,0
+CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O,CHEMBL5307400,0
+CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCN(C)C)cc21,CHEMBL5303508,0
+CCn1c(CNC(=O)c2ncc(C)nc2N)[n+](CC)c2ccc(C(=O)N(C)CN(C)C)cc21,CHEMBL5306038,0
+CN(C(=O)CCS)[C@@H](Cc1ccccc1)C(=O)O,CHEMBL80657,0
+CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1,CHEMBL3417525,0
+CN1CCN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CC1,CHEMBL2296618,0
+CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O,CHEMBL4640049,0
+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)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C,CHEMBL4080520,0
+CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O,CHEMBL3235416,0
+CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL205452,0
+CNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1,CHEMBL5410211,0
+COC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1,CHEMBL1515648,0
+COC(=O)c1ccccc1NC(=O)CN(C)C(=O)C1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1,CHEMBL177000,0
+COCCCS(=O)(=O)c1cc(C)c(-c2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C)c1,CHEMBL5092999,0
+COc1cc(C=O)ccc1O,CHEMBL13883,0
+COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1,CHEMBL141530,0
+COc1ccc(-n2c(C)nnc2-c2cnc(-c3ccc(F)cc3C)cn2)cn1,CHEMBL467378,0
+COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O,CHEMBL109266,0
+COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1,CHEMBL514138,0
+COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC,CHEMBL4128481,0
+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
+COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,CHEMBL3286797,0
+COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O,CHEMBL3771118,0
+CSCCC(NC(Cc1ccccc1)NP(=O)(O)CNC(C)=O)C(=O)O,CHEMBL281394,0
+CSCC[C@H](N)C(=O)NCC(=O)O,CHEMBL90972,0
+CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322000,0
+CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL3321992,0
+CSCC[C@H](NC(=O)CN)C(=O)O,CHEMBL330552,0
+CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322017,0
+CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322115,0
+CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1,CHEMBL440921,0
+CSc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1,CHEMBL160153,0
+C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL78953,0
+C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3321984,0
+C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322002,0
+C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL3321993,0
+C[C@@H](O)[C@H](NC(=O)CN)C(=O)O,CHEMBL420983,0
+C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4,CHEMBL269671,0
+C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OC(C)(C)C(=O)O)c(=O)n4C)n2)C1,CHEMBL5303444,0
+C[C@H](CS)C(=O)N[C@@H](CSC(c1ccccc1)c1ccc(C2CCCCC2)cc1)C(=O)O,CHEMBL456044,0
+C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O,CHEMBL417007,0
+C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)O,CHEMBL327608,0
+C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL414828,0
+C[C@H](N)C(=O)N[C@@H](C)C(=O)O,CHEMBL17697,0
+C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL94016,0
+C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL57338,0
+C[C@H](NC(=O)CCC(=O)O)C(=O)O,CHEMBL77056,0
+C[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL2370859,0
+C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O,CHEMBL17503,0
+C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,CHEMBL90074,0
+C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O,CHEMBL129432,0
+C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O,CHEMBL328471,0
+C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322018,0
+C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,CHEMBL2402203,0
+C[C@H](NC(CCc1ccccc1)C(N)=O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL80193,0
+C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,CHEMBL42418,0
+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
+Cc1c(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)ccc(C(=O)O)c1F,CHEMBL4636332,0
+Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,CHEMBL584,0
+Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1,CHEMBL2048623,0
+Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F,CHEMBL204593,0
+Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1,CHEMBL345200,0
+Cc1ccc(-c2nc3ccccc3c(=O)n2CC(O)COc2cccc3[nH]c4ccccc4c23)cc1,CHEMBL3414814,0
+Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1,CHEMBL297792,0
+Cc1ccc(CSc2nc(O)c3c(n2)CCC3)cc1,CHEMBL1371684,0
+Cc1ccc(S(=O)(=O)N(C)NC(=O)C2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1,CHEMBL425383,0
+Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)O)cc1,CHEMBL29031,0
+Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,CHEMBL5416410,0
+Cc1nc2ccccc2c(=O)n1CC(O)COc1cccc2[nH]c3ccccc3c12,CHEMBL3414810,0
+Cc1nnc(-c2ccccc2-c2ccc(CN3C(=O)CSC3=O)cc2)o1,CHEMBL2296621,0
+Cc1nnc(-c2ccccc2-c2ccc(CN3CCC(C(=O)O)CC3)cc2)o1,CHEMBL2296628,0
+Cc1nnc(-c2ccccc2-c2ccc(CN3CCN(CCOCCO)CC3)cc2)o1,CHEMBL2296626,0
+Cc1nnc(-c2ccccc2-c2ccc(CN3CCNCC3)cc2)o1,CHEMBL2296624,0
+Cc1nnc(-c2ccccc2-c2ccc(Cn3ccnc3)cc2)o1,CHEMBL2296622,0
+Cc1nnc(-c2ccccc2-c2ccc(Cn3cncn3)cc2)o1,CHEMBL2296623,0
+Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2,CHEMBL280164,0
+Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)C[C@@H](C(=O)N1CCOCC1)C3,CHEMBL5303510,0
+Cc1oc(C)c(S(N)(=O)=O)c1C(=O)O,CHEMBL5402781,0
+N#CCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O,CHEMBL80950,0
+N=C(N)NCCC[C@@H](N)C(=O)O,CHEMBL212301,0
+N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1,CHEMBL1774204,0
+N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL3321986,0
+N=C(N)NCCC[C@H](N)C(=O)O,CHEMBL1485,0
+N=C(N)NCCC[C@H](NC(=O)C1CSSC1)C(=O)O,CHEMBL3581908,0
+N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3321998,0
+NC(=O)CC[C@H](N)C(=O)NCC(=O)O,CHEMBL90670,0
+NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322014,0
+NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL3321988,0
+NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL3321991,0
+NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)O,CHEMBL5087608,0
+NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,CHEMBL5082840,0
+NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O,CHEMBL556775,0
+NC(N)=NCCC[C@H](N)C(=O)N1CCC[C@@H]1C(=O)O,CHEMBL90575,0
+NC(N)=NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL48223,0
+NC(N)=NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL91160,0
+NC(N)=NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL92255,0
+NC1CCCCCN(CC(=O)O)C1=O,CHEMBL84966,0
+NC1CCCCN(CC(=O)O)C1=O,CHEMBL316374,0
+NC1CCCN(CC(=O)O)C1=O,CHEMBL314707,0
+NC1CCN(CC(=O)O)C1=O,CHEMBL315579,0
+NCC(=O)N1CCC[C@H]1C(=O)O,CHEMBL80548,0
+NCC(=O)N[C@@H](CC(=O)O)C(=O)O,CHEMBL91392,0
+NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322016,0
+NCC(=O)N[C@@H](CCC(=O)O)C(=O)O,CHEMBL314532,0
+NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,CHEMBL330038,0
+NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,CHEMBL96806,0
+NCC(=O)N[C@@H](CO)C(=O)O,CHEMBL90973,0
+NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL299759,0
+NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL299889,0
+NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,CHEMBL93127,0
+NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3321985,0
+NCCCC[C@H](N)C(=O)NCC(=O)O,CHEMBL91561,0
+NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL2370596,0
+NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL3321994,0
+NCCCC[C@H](NC(=O)CCc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL208622,0
+NCCCC[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322008,0
+NCCCC[C@H](NC(=O)C[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL205314,0
+NCCCC[C@H](NC(=O)C[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL205442,0
+NCCCC[C@H](NC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL205677,0
+NCCCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL205494,0
+NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccco1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL206021,0
+NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL205336,0
+NCCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322111,0
+NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL2371917,0
+NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL1236770,0
+NCCCC[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL212711,0
+NCCC[C@H](NC(=O)CCc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL203179,0
+NCCC[C@H](NC(=O)C[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL381993,0
+NCCC[C@H](NC(=O)C[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL205806,0
+NCCC[C@H](NC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL205367,0
+NCCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL205318,0
+NCCC[C@H](NC(=O)[C@@H](N)Cc1ccco1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL204510,0
+NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL2371918,0
+NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,CHEMBL435,0
+N[C@@H](CC(=O)O)C(=O)NCC(=O)O,CHEMBL421171,0
+N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL171132,0
+N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL170376,0
+N[C@@H](CCC(=O)O)C(=O)NCC(=O)O,CHEMBL421361,0
+N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O,CHEMBL3581907,0
+N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3322020,0
+N[C@@H](CO)C(=O)NCC(=O)O,CHEMBL90610,0
+N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL1221898,0
+N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O,CHEMBL327588,0
+N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,CHEMBL90452,0
+N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1cc2ccccc2[nH]1,CHEMBL5079973,0
+N[C@@H](Cc1c[nH]cn1)C(=O)NCc1cccc2ccccc12,CHEMBL5092803,0
+N[C@@H](Cc1c[nH]cn1)C(=O)NCc1cccc2cccnc12,CHEMBL5284556,0
+N[C@@H](Cc1c[nH]cn1)c1ncc(-c2cccc3ccccc23)[nH]1,CHEMBL5394053,0
+N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL1807689,0
+N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O,CHEMBL89956,0
+N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O,CHEMBL3264357,0
+N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)O,CHEMBL338446,0
+N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL1807686,0
+N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O,CHEMBL27560,0
+N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O,CHEMBL3321995,0
+N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL54572,0
+N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CHEMBL3321987,0
+N[C@H](Cc1c[nH]cn1)c1ncc(-c2ccc(Cl)cc2)[nH]1,CHEMBL5426568,0
+Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O,CHEMBL24734,0
+O=C(CCC(=O)N1CCCC1C(=O)O)CCc1ccccc1,CHEMBL139523,0
+O=C(CCC(=O)N1CCCC1C(=O)O)NO,CHEMBL291381,0
+O=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CHEMBL385901,0
+O=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL213105,0
+O=C(CCCCCCC(=O)Nc1ccccc1)NO,CHEMBL98,0
+O=C(CCS)N[C@@H](CS)C(=O)O,CHEMBL309333,0
+O=C(CCS)N[C@@H](Cc1c[nH]cn1)C(=O)O,CHEMBL311239,0
+O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1,CHEMBL4590201,0
+O=C(CN1Cc2c(Cl)cccc2NC1=O)NO,CHEMBL298647,0
+O=C(CS)N[C@@H](CS)C(=O)O,CHEMBL80384,0
+O=C(CS)N[C@@H](Cc1c[nH]cn1)C(=O)O,CHEMBL311102,0
+O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1)c1ccccc1,CHEMBL177870,0
+O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1c1nn[nH]n1)c1ccccc1,CHEMBL10973,0
+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(NCc1ccc(-c2ccccc2)cc1)c1cccc(=O)n1O,CHEMBL2435340,0
+O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1,CHEMBL4537788,0
+O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1,CHEMBL214268,0
+O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1,CHEMBL155874,0
+O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,CHEMBL1651534,0
+O=C(O)C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O,CHEMBL113759,0
+O=C(O)C1CCC(=O)N1CCCS,CHEMBL323051,0
+O=C(O)C1CCN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CC1,CHEMBL2296620,0
+O=C(O)C1CSSC1,CHEMBL3581910,0
+O=C(O)C1c2ccccc2CN1C(=O)CCS,CHEMBL417226,0
+O=C(O)CC(=O)NC(CS)Cc1ccccc1,CHEMBL38405,0
+O=C(O)CC(O)CCc1ccc(-c2ccccc2)cc1,CHEMBL572982,0
+O=C(O)CCC(=O)N1CCCC1C(=O)O,CHEMBL302840,0
+O=C(O)CCC(=O)N1CCC[C@H]1C(=O)O,CHEMBL310578,0
+O=C(O)CCC(=O)NCC(=O)O,CHEMBL306117,0
+O=C(O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,CHEMBL80101,0
+O=C(O)CCC(CCCS)C(=O)O,CHEMBL303352,0
+O=C(O)CCCC(=O)N1CCC[C@H]1C(=O)O,CHEMBL277919,0
+O=C(O)CCCNCP(=O)(O)CCc1ccccc1,CHEMBL114552,0
+O=C(O)CCNC(=O)C(CS)Cc1ccccc1,CHEMBL196902,0
+O=C(O)CCNC(=O)CCS,CHEMBL80304,0
+O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,CHEMBL858,0
+O=C(O)CNC(=O)[C@@H]1CCCN1,CHEMBL59426,0
+O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1,CHEMBL345597,0
+O=C(O)[C@@H]1CCC(=O)N1CCCS,CHEMBL442750,0
+O=C(O)[C@@H]1CCCN1C(=O)CCP(=O)(O)O,CHEMBL312550,0
+O=C(O)[C@@H]1CCCN1CCCS,CHEMBL309537,0
+O=C(O)[C@H](CCc1ccccc1)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O,CHEMBL5272537,0
+O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NCP(=O)(O)O)CCCC1,CHEMBL329666,0
+O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NCP(=O)(O)O)C1CCCCC1,CHEMBL92638,0
+O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCCCC1,CHEMBL257026,0
+O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)c1ccccc1,CHEMBL437595,0
+O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NCP(=O)(O)O,CHEMBL315669,0
+O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NCP(=O)(O)O,CHEMBL420253,0
+O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1O)NCP(=O)(O)O,CHEMBL329136,0
+O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1,CHEMBL351806,0
+O=C(O)c1cc(O)c(O)c(O)c1,CHEMBL288114,0
+O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1CSSC1,CHEMBL3581909,0
+O=C(S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)Oc2cccc3c2OCCO3)C1)c1ccccc1,CHEMBL193490,0
+O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)c(F)c(F)c1F,CHEMBL503392,0
+O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)nc(F)c1F,CHEMBL461945,0
+O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Br)n1,CHEMBL459683,0
+O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Cl)n1,CHEMBL513281,0
+O=C1C2=C(CCCC2)S(=O)(=O)N1c1ncc(F)cc1F,CHEMBL459684,0
+O=C1CSC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CHEMBL2296614,0
+O=C1N[C@@H](C(=O)O)Cc2ccccc2CCCCCCC[C@@H]1CS,CHEMBL423574,0
+O=C1N[C@H](C(=O)O)CCCCCCc2ccccc2C[C@@H]1CS,CHEMBL149841,0
+O=C1N[C@H](C(=O)O)CCCCc2ccccc2C[C@@H]1CS,CHEMBL150222,0
+O=C1N[C@H](C(=O)O)Cc2ccccc2CCCCCCC[C@@H]1CS,CHEMBL433702,0
+O=CC(Cc1ccccc1)NC(CCc1ccccc1)C(=O)O,CHEMBL152307,0
+O=c1c2cc(O)c(O)cc2oc2c(O)c(O)ccc12,CHEMBL477740,0
+O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,CHEMBL187265,0
+O=c1c2ccc(O)c(O)c2oc2c(O)c(O)ccc12,CHEMBL477921,0
+O=c1c2ccc(O)c(O)c2oc2cc(O)cc(O)c12,CHEMBL448040,0
+O=c1c2ccccc2nc(-c2ccccc2)n1CC(O)COc1cccc2[nH]c3ccccc3c12,CHEMBL3414812,0
+O=c1c2ccccc2nc(C(F)(F)F)n1CC(O)COc1cccc2[nH]c3ccccc3c12,CHEMBL3414811,0
+O=c1cc(N2CCOCC2)oc2ccccc12,CHEMBL367315,0
+O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,CHEMBL6246,0
+OCCOCCN1CCN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CC1,CHEMBL2296619,0
+OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,CHEMBL142652,0
+c1ccc(-c2nnn[nH]2)c(-c2ccc(CN3CCNCC3)cc2)c1,CHEMBL2296617,0
+c1ccc(-c2nnn[nH]2)c(-c2ccc(CN3CCOCC3)cc2)c1,CHEMBL2295850,0
+c1ccc(-c2nnn[nH]2)c(-c2ccc(Cn3ccnc3)cc2)c1,CHEMBL2296615,0
+c1ccc(-c2nnn[nH]2)c(-c2ccc(Cn3cncn3)cc2)c1,CHEMBL2296616,0
+c1ccc2[nH]c(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1,CHEMBL481690,0

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

@@ -0,0 +1,30 @@
+{
+  "target": "ace",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:39.879456",
+  "n_actives_total": 568,
+  "n_inactives_raw": 5680,
+  "n_inactives_working": 5680,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 482,
+  "train_inactives": 4820,
+  "train_total": 5302,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8485915492957746,
+  "val_actives": 86,
+  "val_inactives": 860,
+  "val_total": 946,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15140845070422534,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1808_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1808_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "ace",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:45.686755",
+  "n_actives_total": 568,
+  "n_inactives_raw": 5680,
+  "n_inactives_working": 5680,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 482,
+  "train_inactives": 4820,
+  "train_total": 5302,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8485915492957746,
+  "val_actives": 86,
+  "val_inactives": 860,
+  "val_total": 946,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15140845070422534,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1808_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1808_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "ace",
+  "seed": 2028,
+  "created_at": "2026-03-09T00:05:47.958481",
+  "n_actives_total": 568,
+  "n_inactives_raw": 5680,
+  "n_inactives_working": 5680,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 482,
+  "train_inactives": 4820,
+  "train_total": 5302,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8485915492957746,
+  "val_actives": 86,
+  "val_inactives": 860,
+  "val_total": 946,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.15140845070422534,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 10,
+  "test_inactives": 400,
+  "test_total": 410,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL1808_final_ecfp4.npz",
+  "topu_npz": "CHEMBL1808_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "aces",
+  "seed": 2026,
+  "created_at": "2026-03-09T00:05:39.940782",
+  "n_actives_total": 4458,
+  "n_inactives_raw": 44580,
+  "n_inactives_working": 44580,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3789,
+  "train_inactives": 37890,
+  "train_total": 41679,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499327052489906,
+  "val_actives": 669,
+  "val_inactives": 6690,
+  "val_total": 7359,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1500672947510094,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 117,
+  "test_inactives": 4680,
+  "test_total": 4797,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL220_final_ecfp4.npz",
+  "topu_npz": "CHEMBL220_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}

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

@@ -0,0 +1,30 @@
+{
+  "target": "aces",
+  "seed": 2027,
+  "created_at": "2026-03-09T00:05:45.713022",
+  "n_actives_total": 4458,
+  "n_inactives_raw": 44580,
+  "n_inactives_working": 44580,
+  "inactive_capped": false,
+  "raw_ratio": 10.0,
+  "train_actives": 3789,
+  "train_inactives": 37890,
+  "train_total": 41679,
+  "train_ratio": 10.0,
+  "train_pct_of_actives": 0.8499327052489906,
+  "val_actives": 669,
+  "val_inactives": 6690,
+  "val_total": 7359,
+  "val_ratio": 10.0,
+  "val_pct_of_actives": 0.1500672947510094,
+  "warnings": [],
+  "n_warnings": 0,
+  "test_actives": 117,
+  "test_inactives": 4680,
+  "test_total": 4797,
+  "test_ratio": 40.0,
+  "final_npz": "CHEMBL220_final_ecfp4.npz",
+  "topu_npz": "CHEMBL220_topUnbiased_ecfp4.npz",
+  "verify_status": "PASS",
+  "verify_errors": []
+}