smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(Cc1cnn(C)c1)C(=O)CCc1cccs1 | {
"ESOL (logS)": -6.2147331999999995,
"LogP": 2.0728,
"Molecular Weight": 263.366,
"QED": 0.8280171879953125
} | C13H17N3OS | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[1*]C(=O)CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
COc1cc(N)ccc1-n1c(C)nc2cccnc21 | {
"ESOL (logS)": -3.9620402,
"LogP": 2.3197200000000002,
"Molecular Weight": 254.293,
"QED": 0.7126200110265001
} | C14H14N4O | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[9*]n1c(C)nc2cccnc21'] | [['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[9*]n1c(C)nc2cccnc21', '[16*]c1ccc(N)cc1[16*]', ['9', '16']]] |
CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)c(F)cc(-c3ccc(Cl)cc3)c12 | {
"ESOL (logS)": -14.327663599999998,
"LogP": 9.925699999999996,
"Molecular Weight": 697.1730000000001,
"QED": 0.1750642150390531
} | C37H37ClF4N4O3 | ['[4*]CC(C)(C)C', '[5*]N1CCC2(CC1)CN([5*])c1c(O)c(F)cc([16*])c12', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)(C)C', '[5*]N1CCC2(CC1)CN([5*])c1c(O)c(F)cc([16*])c12', ['4', '5']], ['[5*]N1CCC2(CC1)CN([5*])c1c(O)c(F)cc([16*])c12', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5... |
CC(=O)NC1C(=O)N(CC(C)C)c2ccccc21 | {
"ESOL (logS)": -4.564954,
"LogP": 1.8663999999999996,
"Molecular Weight": 246.31,
"QED": 0.8847137186705628
} | C14H18N2O2 | ['[1*]C(C)=O', '[5*]NC1C(=O)N(CC(C)C)c2ccccc21'] | [['[1*]C(C)=O', '[5*]NC1C(=O)N(CC(C)C)c2ccccc21', ['1', '5']]] |
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccc(Cl)c3)C4)cc2)CC1 | {
"ESOL (logS)": -8.033523800000001,
"LogP": 3.152100000000001,
"Molecular Weight": 478.98400000000026,
"QED": 0.5881721275396756
} | C25H27ClN6O2 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1Cc2[nH]nc([14*])c2C1', '[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1Cc2[nH]nc([14*])c2C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1Cc2[nH]nc([14*])c2C1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1', [... |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N1)C(=O)O | {
"ESOL (logS)": -18.824730800000005,
"LogP": 0.9527000000000094,
"Molecular Weight": 1104.2789999999998,
"QED": 0.03748677424512431
} | C51H65N11O13S2 | ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CSSC(C)(C)[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CC(=O)O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]CCCN', '[8*]C[8*]', '[16*]c1... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSSC(C)(C)[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[1*]C([6*])=O', ... |
Cc1cccc(C(CO)Nc2nc(-c3ccccc3C(C)C)ncc2C)c1 | {
"ESOL (logS)": -9.293716000000003,
"LogP": 5.029340000000004,
"Molecular Weight": 361.4890000000001,
"QED": 0.6464273705399257
} | C23H27N3O | ['[16*]c1cccc(C)c1', '[4*]C([8*])CO', '[5*]N[5*]', '[14*]c1ncc(C)c([14*])n1', '[16*]c1ccccc1[16*]', '[8*]C(C)C'] | [['[4*]C([8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)c([14*])n1', ['5', '14']], ['[4*]C([8*])CO', '[16*]c1cccc(C)c1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1ncc(C)c([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1cc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc(OC)c1OC | {
"ESOL (logS)": -11.153996600000003,
"LogP": 5.6840000000000055,
"Molecular Weight": 507.59300000000025,
"QED": 0.2930438661609752
} | C25H21N3O5S2 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]... |
Cc1ccc(-c2nc3ccsc3c(=O)o2)cc1 | {
"ESOL (logS)": -3.856079000000001,
"LogP": 3.224920000000002,
"Molecular Weight": 243.287,
"QED": 0.6586850199341753
} | C13H9NO2S | ['[16*]c1ccc(C)cc1', '[14*]c1nc2ccsc2c(=O)o1'] | [['[14*]c1nc2ccsc2c(=O)o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
C[N+](C)(CCCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O | {
"ESOL (logS)": -21.935566800000007,
"LogP": 7.5489000000000095,
"Molecular Weight": 690.9290000000002,
"QED": 0.0614359099732594
} | C43H54N4O4+2 | ['[5*][N+]([5*])(C)C', '[4*]CCCCCCCCC[4*]', '[5*][N+]([5*])(C)C', '[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O', '[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O'] | [['[4*]CCCCCCCCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCCCCCCCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCC[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCC[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O', ['8', '10']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3c... |
COC(=O)C1=C(C)N(C)C(=O)N(C)C1c1ccc(-n2cccn2)cc1 | {
"ESOL (logS)": -5.3256626,
"LogP": 2.3576000000000006,
"Molecular Weight": 340.38300000000004,
"QED": 0.804602807552588
} | C18H20N4O3 | ['[3*]OC', '[1*]C(=O)C1=C(C)N(C)C(=O)N(C)C1[13*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C(=O)C1=C(C)N(C)C(=O)N(C)C1[13*]', '[3*]OC', ['1', '3']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[1*]C(=O)C1=C(C)N(C)C(=O)N(C)C1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCOc1ccccc1N(C)Cc1nccn1C | {
"ESOL (logS)": -6.3437972,
"LogP": 2.4552000000000005,
"Molecular Weight": 245.32599999999996,
"QED": 0.8102772949096405
} | C14H19N3O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nccn1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']]] |
CCS(=O)(=O)NCCc1cc2c(OC)ccc(OC)c2nc1O | {
"ESOL (logS)": -7.5093081999999995,
"LogP": 1.4393999999999996,
"Molecular Weight": 340.40100000000007,
"QED": 0.7913761055073865
} | C15H20N2O5S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc2c([16*])ccc([16*])c2nc1O', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c([16*])ccc([16*])c2nc1O', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])ccc([16*])c2nc1O', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]CC[8*]', '[16*]c1cc2c([16*])ccc([16*])c2nc1O', ['8', '16']]] |
O=C(NCCC1=CCCCC1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -10.348239600000003,
"LogP": 3.4049000000000023,
"Molecular Weight": 468.57300000000026,
"QED": 0.45872835563656134
} | C26H33FN4O3 | ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1ccco1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]CC([4*])[... |
CC(=O)Nc1ccc(C)c(NC(=O)NC2C3CCC(C3)C2CO)c1 | {
"ESOL (logS)": -5.956388800000001,
"LogP": 2.4819200000000006,
"Molecular Weight": 331.41600000000005,
"QED": 0.6830490418281783
} | C18H25N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1C2CCC(C2)C1[15*]', '[8*]CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1C2CCC(C2)C1[15*]', ['5', '15']], ['[8*]CO', '[15*]C1C2CCC(... |
Cc1nccc(N2CCC(C(=O)N3CC[C@@H](CNS(=O)(=O)c4ccc(-c5ccc(Cl)s5)s4)C3)CC2)n1 | {
"ESOL (logS)": -10.627525400000001,
"LogP": 4.2718200000000035,
"Molecular Weight": 566.1739999999999,
"QED": 0.4594879290978466
} | C24H28ClN5O3S3 | ['[14*]c1ccnc(C)n1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])s1', '[14*]c1ccc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccnc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[5*]N1CC[C@@H]([15*])C1', ['8', '... |
CC(=O)c1cccc(NC(=O)CCc2nnc(-c3cc(C)nn3C)o2)c1 | {
"ESOL (logS)": -7.550993,
"LogP": 2.5524200000000006,
"Molecular Weight": 353.38200000000006,
"QED": 0.6832310073693252
} | C18H19N5O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', '[14*]c1cc(C)nn1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1cc(C)nn1C', ['14', '14']]] |
N#Cc1cnn(-c2cc(O)c(Cl)cc2Cl)c1N | {
"ESOL (logS)": -3.2596695999999996,
"LogP": 2.33858,
"Molecular Weight": 269.091,
"QED": 0.831128736289109
} | C10H6Cl2N4O | ['[9*]n1ncc(C#N)c1N', '[16*]c1cc(O)c(Cl)cc1Cl'] | [['[9*]n1ncc(C#N)c1N', '[16*]c1cc(O)c(Cl)cc1Cl', ['9', '16']]] |
COc1ccc(OC)c(CNC(=O)C2CCOCC2)c1 | {
"ESOL (logS)": -6.0422412,
"LogP": 1.7466,
"Molecular Weight": 279.33599999999996,
"QED": 0.8918120575186115
} | C15H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | {
"ESOL (logS)": -11.501681600000005,
"LogP": 4.399600000000004,
"Molecular Weight": 574.8280000000004,
"QED": 0.365752513135095
} | C32H50N2O5S | ['[1*]C(=O)CC[C@H]([8*])C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[15*][C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[1*]C(=O)CC[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[C@H]([8*])C', '[15*][C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CN(CCc1ccncc1)C(=O)c1ccc(OCC2CC2)cc1 | {
"ESOL (logS)": -8.753074400000001,
"LogP": 3.185100000000002,
"Molecular Weight": 310.39700000000005,
"QED": 0.7885615044183871
} | C19H22N2O2 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', ... |
COc1ccc(C2=NO[C@@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@H]23)cc1OC | {
"ESOL (logS)": -6.408758200000001,
"LogP": 2.6131400000000005,
"Molecular Weight": 380.40000000000015,
"QED": 0.7622903414997009
} | C21H20N2O5 | ['[3*]OC', '[10*]N1C(=O)[C@@H]2C(c3ccc([16*])c([16*])c3)=NO[C@@H]2C1=O', '[16*]c1c(C)cccc1C', '[3*]OC'] | [['[3*]OC', '[10*]N1C(=O)[C@@H]2C(c3ccc([16*])c([16*])c3)=NO[C@@H]2C1=O', ['3', '16']], ['[3*]OC', '[10*]N1C(=O)[C@@H]2C(c3ccc([16*])c([16*])c3)=NO[C@@H]2C1=O', ['3', '16']], ['[10*]N1C(=O)[C@@H]2C(c3ccc([16*])c([16*])c3)=NO[C@@H]2C1=O', '[16*]c1c(C)cccc1C', ['10', '16']]] |
COc1cc(-c2noc(C(C)Oc3ccccc3C#N)n2)ccn1 | {
"ESOL (logS)": -7.062093200000001,
"LogP": 3.151880000000001,
"Molecular Weight": 322.324,
"QED": 0.7117567793206885
} | C17H14N4O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[14*]c1noc([14*])n1', '[4*]C([8*])C', '[3*]O[3*]', '[16*]c1ccccc1C#N'] | [['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cc([16*])ccn1', ['14', '16']]] |
CCc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1 | {
"ESOL (logS)": -6.1388296,
"LogP": 2.841800000000001,
"Molecular Weight": 292.338,
"QED": 0.6947761540463165
} | C18H16N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)ccc21 | {
"ESOL (logS)": -6.509795600000004,
"LogP": 1.8491000000000002,
"Molecular Weight": 495.62300000000045,
"QED": 0.6421804395978029
} | C22H29N3O6S2 | ['[8*]CC', '[9*]n1c(=O)sc2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[9*]n1c(=O)sc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[9*]n1c(=O)sc2cc(S([12*])(=O)=O)ccc21', ['8', '9']]] |
Cc1ncsc1CCN(C)C(=O)C1CC(=O)OC12CCCC2 | {
"ESOL (logS)": -5.935907600000001,
"LogP": 2.3283200000000006,
"Molecular Weight": 322.4300000000001,
"QED": 0.7983794404466587
} | C16H22N2O3S | ['[14*]c1scnc1C', '[4*]CC[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC(=O)OC12CCCC2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC(=O)OC12CCCC2', ['6', '15']], ['[4*]CC[8*]', '[14*]c1scnc1C', ['8', '14']]] |
O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1 | {
"ESOL (logS)": -6.020884400000001,
"LogP": 3.085300000000001,
"Molecular Weight": 259.217,
"QED": 0.6726300312978891
} | C13H9NO5 | ['[6*]C(=O)O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['6', '16']]] |
CCOC(=O)N(C)CC(=O)NCCc1coc(-c2ccc(C)cc2)n1 | {
"ESOL (logS)": -8.275596400000001,
"LogP": 2.3970200000000013,
"Molecular Weight": 345.39900000000006,
"QED": 0.8327887796353162
} | C18H23N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14... |
COCC(=O)NCC1(c2ccc(Cl)cc2)CCOCC1 | {
"ESOL (logS)": -6.477252400000001,
"LogP": 2.1508000000000003,
"Molecular Weight": 297.7820000000001,
"QED": 0.9057644387433157
} | C15H20ClNO3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
CCOc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccc(C)cc1 | {
"ESOL (logS)": -10.773568000000003,
"LogP": 4.406120000000003,
"Molecular Weight": 403.5020000000002,
"QED": 0.5671619031172886
} | C25H27N2O3+ | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1cccc[n+]1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[7*]=Cc1ccc([16*])c([1... |
CCN1C(=O)C[C@H](CN)[C@H]1c1cccnc1 | {
"ESOL (logS)": -3.753959599999999,
"LogP": 0.9497999999999996,
"Molecular Weight": 219.288,
"QED": 0.8230299432437322
} | C12H17N3O | ['[8*]CC', '[10*]N1C(=O)C[C@H]([15*])[C@H]1[13*]', '[8*]CN', '[16*]c1cccnc1'] | [['[8*]CC', '[10*]N1C(=O)C[C@H]([15*])[C@H]1[13*]', ['8', '10']], ['[8*]CN', '[10*]N1C(=O)C[C@H]([15*])[C@H]1[13*]', ['8', '15']], ['[10*]N1C(=O)C[C@H]([15*])[C@H]1[13*]', '[16*]c1cccnc1', ['13', '16']]] |
CCCCCCNC(=O)C1=NOC(CCCCC2CCC(=O)O2)C1 | {
"ESOL (logS)": -11.631471600000003,
"LogP": 3.0938000000000017,
"Molecular Weight": 338.44800000000015,
"QED": 0.4637705358895529
} | C18H30N2O4 | ['[4*]CCCCCC', '[5*]N[5*]', '[1*]C(=O)C1=NOC([13*])C1', '[8*]CCCC[8*]', '[13*]C1CCC(=O)O1'] | [['[1*]C(=O)C1=NOC([13*])C1', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[8*]CCCC[8*]', '[1*]C(=O)C1=NOC([13*])C1', ['8', '13']], ['[8*]CCCC[8*]', '[13*]C1CCC(=O)O1', ['8', '13']]] |
COc1cccc(-c2noc(CN(C)C(C)c3ccco3)n2)c1 | {
"ESOL (logS)": -8.051469400000002,
"LogP": 3.531200000000002,
"Molecular Weight": 313.357,
"QED": 0.6934028019263688
} | C17H19N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C([8*])C', '[14*]c1ccco1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)OCc2ccc(F)cc2)[C@H]2CCC[C@H]21 | {
"ESOL (logS)": -10.849626200000005,
"LogP": 5.048100000000005,
"Molecular Weight": 480.5360000000003,
"QED": 0.5994554006121198
} | C27H29FN2O5 | ['[1*]C(=O)CCC(=O)O', '[5*]N([5*])[C@H]1c2ccccc2N([5*])[C@H]2CCC[C@@H]12', '[15*]C1CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC(=O)O', '[5*]N([5*])[C@H]1c2ccccc2N([5*])[C@H]2CCC[C@@H]12', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[C@H]1c2ccccc2N([5*])[C@H]2CCC[C@@H]12', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N([5*])[C@H]1c2ccccc2N([5*])[C@H]2CCC[C@@H]12', '[15*]C1C... |
CC1CCCCN1C(=O)CSc1nnc(C(C)(C)C)n1N | {
"ESOL (logS)": -4.6519960000000005,
"LogP": 1.7825,
"Molecular Weight": 311.45500000000004,
"QED": 0.6799561658796894
} | C14H25N5OS | ['[5*]N1CCCCC1C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
CCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O | {
"ESOL (logS)": -10.655919000000003,
"LogP": 5.204900000000003,
"Molecular Weight": 433.3600000000002,
"QED": 0.31593986460282425
} | C21H18Cl2N2O2S | ['[8*]CC', '[14*]c1nc([14*])c([16*])c(=O)[nH]1', '[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C[8*]', '[14*]c1nc([14*])c([16*])c(=O)[nH]1', ['8', '14']], ['[8*]CC', '[14*]c1nc([14*])c([16*])c(=O)[nH]1', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c([16*])... |
CC(C)(C)OC(=O)Nc1nnc(S(N)(=O)=O)s1 | {
"ESOL (logS)": -2.7995272,
"LogP": 0.5325000000000002,
"Molecular Weight": 280.33099999999996,
"QED": 0.7613498232764927
} | C7H12N4O4S2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc(S(N)(=O)=O)s1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc(S(N)(=O)=O)s1', ['5', '14']]] |
Cc1cc(CNC(=O)C(NC(=O)c2cccs2)C(C)C)c(C)o1 | {
"ESOL (logS)": -7.865640400000001,
"LogP": 3.028740000000001,
"Molecular Weight": 334.44100000000014,
"QED": 0.8528057370741052
} | C17H22N2O3S | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']]] |
Cc1cc(C)cc(OCC(O)Cn2cnc3ncccc3c2=O)c1 | {
"ESOL (logS)": -6.259672800000001,
"LogP": 1.8482399999999999,
"Molecular Weight": 325.3680000000001,
"QED": 0.774467169941242
} | C18H19N3O3 | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[4*]CC(O)C[8*]', '[9*]n1cnc2ncccc2c1=O'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]CC(O)C[8*]', '[9*]n1cnc2ncccc2c1=O', ['8', '9']]] |
CCCn1ncc(C(=O)NC(c2ccc(C)cc2)c2cccnc2)c1C | {
"ESOL (logS)": -8.5197242,
"LogP": 3.824340000000003,
"Molecular Weight": 348.45000000000005,
"QED": 0.7364682328426413
} | C21H24N4O | ['[8*]CCC', '[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(C)cc1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]CCC', '[9*]n1ncc([16*])c1C', ['8', '9']], ['[4*]C([8*])[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=S(=O)(CCc1ccncc1)NCc1cnn2ccccc12 | {
"ESOL (logS)": -6.7221752,
"LogP": 1.3913999999999997,
"Molecular Weight": 316.3860000000001,
"QED": 0.7454396052628444
} | C15H16N4O2S | ['[8*]CCS([12*])(=O)=O', '[16*]c1ccncc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn2ccccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CCS([12*])(=O)=O', ['5', '12']], ['[8*]CCS([12*])(=O)=O', '[16*]c1ccncc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cnn2ccccc12', ['8', '16']]] |
O=C(CCn1ccnc1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -6.238725200000001,
"LogP": 3.309300000000002,
"Molecular Weight": 250.30100000000002,
"QED": 0.6657399914717876
} | C16H14N2O | ['[6*]C(=O)CC[8*]', '[9*]n1ccnc1', '[16*]c1ccc2ccccc2c1'] | [['[6*]C(=O)CC[8*]', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[6*]C(=O)CC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
CNc1nc(-c2cccnc2)nc2sc(C)cc12 | {
"ESOL (logS)": -4.468425400000001,
"LogP": 3.1034200000000016,
"Molecular Weight": 256.334,
"QED": 0.7651139755117242
} | C13H12N4S | ['[5*]NC', '[14*]c1nc([14*])c2cc(C)sc2n1', '[16*]c1cccnc1'] | [['[5*]NC', '[14*]c1nc([14*])c2cc(C)sc2n1', ['5', '14']], ['[14*]c1nc([14*])c2cc(C)sc2n1', '[16*]c1cccnc1', ['14', '16']]] |
COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 | {
"ESOL (logS)": -9.944063400000003,
"LogP": 4.540200000000003,
"Molecular Weight": 537.3770000000002,
"QED": 0.47356630839533176
} | C23H18Cl2N2O7S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', '[5*]N1CCOc2c(Cl)cc([16*])cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['3', '16']], ['[5*]N1CCOc2c(Cl)cc([16*])cc21', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCOc2c(Cl)cc([16*])cc21', ['6', '16']], ['[6*]C(=O)O', ... |
CCC1(OCc2ccccc2)CC(O)OC(CO)C1O | {
"ESOL (logS)": -5.2743582,
"LogP": 0.8124999999999998,
"Molecular Weight": 282.33599999999996,
"QED": 0.7446892107916772
} | C15H22O5 | ['[8*]CC', '[13*]C1OC(O)CC([15*])([15*])C1O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CO'] | [['[3*]O[3*]', '[13*]C1OC(O)CC([15*])([15*])C1O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[8*]CO', '[13*]C1OC(O)CC([15*])([15*])C1O', ['8', '13']], ['[8*]CC', '[13*]C1OC(O)CC([15*])([15*])C1O', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C(=O)N(C)CCc2cn[nH]c2)c2ccc(C)c(C)c2n1 | {
"ESOL (logS)": -6.549606200000003,
"LogP": 3.197860000000002,
"Molecular Weight": 322.4120000000001,
"QED": 0.8021536785529432
} | C19H22N4O | ['[16*]c1cc(C)nc2c(C)c(C)ccc12', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c(C)c(C)ccc12', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cn[nH]c1', ['8', '16']]] |
FC(F)(F)Oc1ccc(Nc2cc(-c3cn[nH]c3)ncn2)cc1 | {
"ESOL (logS)": -6.540431400000001,
"LogP": 3.5089000000000015,
"Molecular Weight": 321.26200000000006,
"QED": 0.7688990944110788
} | C14H10F3N5O | ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[16*]c1cn[nH]c1'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cc([14*])ncn1', '[16*]c1cn[nH]c1', ['14', '16']]] |
CCCNc1ccccc1C(=O)N1CCC(O)CC1 | {
"ESOL (logS)": -5.422990599999999,
"LogP": 2.1054,
"Molecular Weight": 262.35299999999995,
"QED": 0.873467682238239
} | C15H22N2O2 | ['[4*]CCC', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(O)CC1', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1cc(S(=O)(=O)N=c2cc(C)cc[nH]2)c(OC)cc1Cl | {
"ESOL (logS)": -6.033876400000001,
"LogP": 2.2833200000000007,
"Molecular Weight": 342.8040000000001,
"QED": 0.923885391183564
} | C14H15ClN2O4S | ['[3*]OC', '[16*]c1cc(S(=O)(=O)N=c2cc(C)cc[nH]2)c([16*])cc1Cl', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(S(=O)(=O)N=c2cc(C)cc[nH]2)c([16*])cc1Cl', ['3', '16']], ['[3*]OC', '[16*]c1cc(S(=O)(=O)N=c2cc(C)cc[nH]2)c([16*])cc1Cl', ['3', '16']]] |
COc1c(Cl)cc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1Cl | {
"ESOL (logS)": -8.136230600000001,
"LogP": 4.073700000000003,
"Molecular Weight": 391.25800000000004,
"QED": 0.7119676082863746
} | C18H16Cl2N4O2 | ['[3*]OC', '[16*]c1cc(Cl)c([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['6', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '1... |
CCOC(CC(=O)O)c1ccc(OCc2cccnc2C)cc1 | {
"ESOL (logS)": -9.603719400000001,
"LogP": 3.521320000000002,
"Molecular Weight": 315.369,
"QED": 0.8069098991928583
} | C18H21NO4 | ['[4*]CC', '[3*]O[3*]', '[4*]C([8*])CC(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])CC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1C', ['8', '16']]] |
CCN(Cc1cccc(NC(C)=O)c1)C(=O)Cn1c2ccccc2c2ccccc21 | {
"ESOL (logS)": -9.517870800000003,
"LogP": 4.801600000000004,
"Molecular Weight": 399.4940000000001,
"QED": 0.5062338467410595
} | C25H25N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[1*]C(=O)C[8*]', '[9*]n1c2ccccc2c2ccccc21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c2ccccc2c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(... |
Clc1ncnc2c1ncn2[C@H]1C[C@H]2C[C@@H]1C[C@@H]2OC1CCCCC1 | {
"ESOL (logS)": -6.506762400000003,
"LogP": 4.168600000000003,
"Molecular Weight": 346.86200000000025,
"QED": 0.7825933924712319
} | C18H23ClN4O | ['[9*]n1cnc2c(Cl)ncnc21', '[15*][C@H]1C[C@H]2C[C@@H]1C[C@@H]2[15*]', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[15*][C@H]1C[C@H]2C[C@@H]1C[C@@H]2[15*]', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[9*]n1cnc2c(Cl)ncnc21', '[15*][C@H]1C[C@H]2C[C@@H]1C[C@@H]2[15*]', ['9', '15']]] |
Cc1ccccc1-n1c(C)nc2cc(/N=C/c3ccccc3)ccc2c1=O | {
"ESOL (logS)": -6.981713200000003,
"LogP": 4.753140000000005,
"Molecular Weight": 353.4250000000001,
"QED": 0.4989186170883652
} | C23H19N3O | ['[16*]c1ccccc1C', '[9*]n1c(C)nc2cc(/N=C/c3ccccc3)ccc2c1=O'] | [['[9*]n1c(C)nc2cc(/N=C/c3ccccc3)ccc2c1=O', '[16*]c1ccccc1C', ['9', '16']]] |
Cc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1C | {
"ESOL (logS)": -7.207834600000002,
"LogP": 4.198040000000002,
"Molecular Weight": 348.2370000000001,
"QED": 0.7678472075720439
} | C16H15Cl2N5 | ['[16*]c1cccc(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1nnnc1[14*]', '[16*]c1cccc(Cl)c1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nnnc1[14*]', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1C', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc(Cl)c1Cl', ['9', '16']]] |
Cc1cc(OCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1 | {
"ESOL (logS)": -8.696884200000003,
"LogP": 4.3881400000000035,
"Molecular Weight": 330.38000000000005,
"QED": 0.8213677187257782
} | C19H22O5 | ['[16*]c1cc(C)c([16*])c(C)c1', '[3*]O[3*]', '[4*]CC(=O)O', '[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[8*]C(C)C', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
Cc1ccc(C(=O)CCC(=O)NC(C)(C)C)cc1N | {
"ESOL (logS)": -5.6431252,
"LogP": 2.45482,
"Molecular Weight": 262.353,
"QED": 0.6463980760111177
} | C15H22N2O2 | ['[16*]c1ccc(C)c(N)c1', '[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(C)c(N)c1', ['6', '16']]] |
COc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2C)c1 | {
"ESOL (logS)": -7.7034752000000015,
"LogP": 3.424400000000001,
"Molecular Weight": 387.4360000000001,
"QED": 0.8533818561347005
} | C19H18FN3O3S | ['[3*]OC', '[13*][C@@H]1S/C(=N\\c2cccc([16*])c2)N(C)C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@@H]1S/C(=N\\c2cccc([16*])c2)N(C)C1=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1S/C(=N\\c2cccc([16*])c2)N(C)C1=O', ['8', '13']]] |
C#CCOc1cc(C(C)C)nc2cc(C3CCOCC3)nn12 | {
"ESOL (logS)": -6.064099800000001,
"LogP": 2.758700000000001,
"Molecular Weight": 299.374,
"QED": 0.8145733696990471
} | C17H21N3O2 | ['[4*]CC#C', '[3*]O[3*]', '[14*]c1cc([14*])n2nc([14*])cc2n1', '[8*]C(C)C', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['3', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['8', '14']], ['[14*]c1cc([14*])n2nc([14*])cc2n1', '[15*]C1CCOCC1', ['14', '15']]] |
O=C1OCCN1c1cc2c(-c3cccc(N4CCNCC4)n3)n[nH]c2cn1 | {
"ESOL (logS)": -4.604704399999999,
"LogP": 1.3860999999999997,
"Molecular Weight": 365.3970000000001,
"QED": 0.7233846209616333
} | C18H19N7O2 | ['[10*]N1CCOC1=O', '[14*]c1cc2c([14*])n[nH]c2cn1', '[14*]c1cccc([14*])n1', '[5*]N1CCNCC1'] | [['[5*]N1CCNCC1', '[14*]c1cccc([14*])n1', ['5', '14']], ['[10*]N1CCOC1=O', '[14*]c1cc2c([14*])n[nH]c2cn1', ['10', '14']], ['[14*]c1cc2c([14*])n[nH]c2cn1', '[14*]c1cccc([14*])n1', ['14', '14']]] |
Cc1cc(C)c2c(NC(=O)Cc3cccs3)nn(C)c2n1 | {
"ESOL (logS)": -5.307938600000001,
"LogP": 2.827840000000001,
"Molecular Weight": 300.38700000000006,
"QED": 0.8088577593666336
} | C15H16N4OS | ['[14*]c1nn(C)c2nc(C)cc(C)c12', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn(C)c2nc(C)cc(C)c12', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(c1ccnc(-n2cnnc2)c1)N1CCCC2(CCNC2)C1 | {
"ESOL (logS)": -3.3478774000000007,
"LogP": 0.8779999999999999,
"Molecular Weight": 312.37700000000007,
"QED": 0.8906300592390328
} | C16H20N6O | ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[9*]n1cnnc1', '[5*]N1CCCC2(CCNC2)C1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCNC2)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[9*]n1cnnc1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
CCOC(=O)c1cc2cc(N3CCN(C(=O)CCC45CC6CC(CC(C6)C4)C5)CC3)ccc2o1 | {
"ESOL (logS)": -10.141018200000005,
"LogP": 5.254700000000006,
"Molecular Weight": 464.60600000000034,
"QED": 0.5462433751731016
} | C28H36N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2o1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc2cc([16*])ccc2o1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2o1', ['6', '14']], ['[1*]C(=O)CC[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '... |
Cc1ccc(SCc2cccnc2)cc1.Cl | {
"ESOL (logS)": -6.074644000000001,
"LogP": 4.104120000000003,
"Molecular Weight": 251.78200000000007,
"QED": 0.7620042346419242
} | C13H14ClNS | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccnc1', 'Cl'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
NC(=O)C1Cc2ccccc2N1C(=O)Cc1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.0519184,
"LogP": 1.9504999999999992,
"Molecular Weight": 316.307,
"QED": 0.9405283821876286
} | C17H14F2N2O2 | ['[6*]C(N)=O', '[5*]N1c2ccccc2CC1[13*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1c2ccccc2CC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1c2ccccc2CC1[13*]', ['6', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(F)c3F)ncnc2cc1OCCNC(=O)CCN1CCCCC1 | {
"ESOL (logS)": -14.154549600000001,
"LogP": 4.909600000000004,
"Molecular Weight": 603.4679999999998,
"QED": 0.1624919378672738
} | C27H29BrF2N6O3 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(Br)c(F)c1F', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*... |
CNC(=O)NCC(=O)NCC1(c2ccccc2)CC1 | {
"ESOL (logS)": -5.3111570000000015,
"LogP": 0.7634000000000007,
"Molecular Weight": 261.32500000000005,
"QED": 0.7322173426545471
} | C14H19N3O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
C=CCn1cc(C(=O)N2CCN(CC)CC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 | {
"ESOL (logS)": -9.477011000000001,
"LogP": 1.9956999999999998,
"Molecular Weight": 460.6000000000002,
"QED": 0.5629374517646366
} | C23H32N4O4S | ['[8*]CC=C', '[9*]n1cc([16*])c(=O)c2cc(S([12*])(=O)=O)ccc21', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1cc([16*])c(=O)c2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2cc(S([12*]... |
CC1CN(C(=O)CN2C(=O)C(C)Oc3ccccc32)C(C)CO1 | {
"ESOL (logS)": -3.9347816000000004,
"LogP": 1.4362999999999997,
"Molecular Weight": 318.3730000000001,
"QED": 0.8277168858583762
} | C17H22N2O4 | ['[5*]N1CC(C)OCC1C', '[1*]C(=O)CN1C(=O)C(C)Oc2ccccc21'] | [['[1*]C(=O)CN1C(=O)C(C)Oc2ccccc21', '[5*]N1CC(C)OCC1C', ['1', '5']]] |
CC(C)c1noc(CCNC(=O)NC2c3ccccc3CC2O)n1 | {
"ESOL (logS)": -6.126995600000001,
"LogP": 1.6929999999999998,
"Molecular Weight": 330.3880000000001,
"QED": 0.7744807613946156
} | C17H22N4O3 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1c2ccccc2CC1O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1c2ccccc2CC1O', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cc1cccc(CN(C(=O)c2cccc(F)c2)C2CC2)c1 | {
"ESOL (logS)": -6.972264800000002,
"LogP": 3.938920000000003,
"Molecular Weight": 283.34600000000006,
"QED": 0.8319869987100318
} | C18H18FNO | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccsc2)n2c1CCC2 | {
"ESOL (logS)": -9.885351400000005,
"LogP": 4.432000000000004,
"Molecular Weight": 419.5470000000002,
"QED": 0.695489625111428
} | C21H29N3O4S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1c([16*])c([16*])c2n1CCC2', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C', '[16*]c1ccsc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*... |
CCC(CC)N(C)C(=O)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -6.351121600000002,
"LogP": 3.369100000000002,
"Molecular Weight": 262.353,
"QED": 0.9035270262515974
} | C15H22N2O2 | ['[4*]C(CC)CC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']]] |
Cc1nc(C(=O)N2CCN(Cc3ccccc3)CC2C)cs1 | {
"ESOL (logS)": -5.514493000000001,
"LogP": 2.798020000000001,
"Molecular Weight": 315.442,
"QED": 0.8737174594363281
} | C17H21N3OS | ['[14*]c1csc(C)n1', '[1*]C([6*])=O', '[5*]N1CCN([5*])C(C)C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C(C)C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.O=C(O)/C=C\C(=O)O | {
"ESOL (logS)": -9.979277400000004,
"LogP": 4.881000000000004,
"Molecular Weight": 508.4270000000002,
"QED": 0.5395818010264382
} | C23H23Cl2N3O4S | ['[5*]N(C)C', '[4*]CC[4*]', '[11*]SC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[11*]SC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1', ['4', '11']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']]] |
Cc1nc2c(Oc3cc(Cl)cc(C#N)c3)c(Cl)ccc2n1Cc1n[nH]c2ncccc12 | {
"ESOL (logS)": -8.673779200000004,
"LogP": 5.635100000000004,
"Molecular Weight": 449.30100000000016,
"QED": 0.3837055393682595
} | C22H14Cl2N6O | ['[9*]n1c(C)nc2c([16*])c(Cl)ccc21', '[3*]O[3*]', '[16*]c1cc(Cl)cc(C#N)c1', '[8*]C[8*]', '[14*]c1n[nH]c2ncccc12'] | [['[3*]O[3*]', '[9*]n1c(C)nc2c([16*])c(Cl)ccc21', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(Cl)cc(C#N)c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(C)nc2c([16*])c(Cl)ccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1n[nH]c2ncccc12', ['8', '14']]] |
COc1ccc(OC)c(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3C)c2=O)c1 | {
"ESOL (logS)": -8.078193000000002,
"LogP": 4.955600000000004,
"Molecular Weight": 443.57500000000016,
"QED": 0.45209450211877145
} | C20H17N3O3S3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[9*]n1c(=S)[nH]c2c(sc(=S)n2[9*])c1=O', '[16*]c1ccccc1C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[9*]n1c(=S)[nH]c2c(sc(=S)n2[9*])c1=O', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[9*]n1c(=S)[nH]c2c(sc(=S)n2[9*])c1=O', '[16*]c1ccccc1C', ['9', '16']]] |
ON[C@H]1C[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -3.4064191999999993,
"LogP": -0.5854000000000009,
"Molecular Weight": 306.326,
"QED": 0.47436990263959883
} | C13H18N6O3 | ['[15*][C@@H]1C[C@H](NO)[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[9*]n1cnc2c([14*])ncnc21', '[15*][C@@H]1C[C@H](NO)[C@@H](O)[C@H]1O', ['9', '15']]] |
CCn1c(CNc2cc(C(N)=O)ccn2)nc2ccccc21 | {
"ESOL (logS)": -6.2713312000000005,
"LogP": 2.1622000000000003,
"Molecular Weight": 295.346,
"QED": 0.7549787742969195
} | C16H17N5O | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
CCOc1ccc(NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -9.0767728,
"LogP": 2.471,
"Molecular Weight": 358.3940000000001,
"QED": 0.7570905511105196
} | C19H22N2O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]... |
CC1CCN(Cc2ccc(Cc3n[nH]c(=O)c4c3CCCC4)cc2)CC1 | {
"ESOL (logS)": -6.902244800000002,
"LogP": 3.4714000000000027,
"Molecular Weight": 351.49400000000014,
"QED": 0.9174637618504801
} | C22H29N3O | ['[5*]N1CCC(C)CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1n[nH]c(=O)c2c1CCCC2'] | [['[4*]C[8*]', '[5*]N1CCC(C)CC1', ['4', '5']], ['[8*]C[8*]', '[14*]c1n[nH]c(=O)c2c1CCCC2', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@@H](Oc1cc(Br)cc2ncccc12)[C@H]1CNC(=O)C1 | {
"ESOL (logS)": -5.7016872,
"LogP": 2.9006999999999996,
"Molecular Weight": 335.20100000000014,
"QED": 0.9383823530235109
} | C15H15BrN2O2 | ['[4*][C@@H]([8*])C', '[3*]O[3*]', '[16*]c1cc(Br)cc2ncccc12', '[15*][C@H]1CNC(=O)C1'] | [['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Br)cc2ncccc12', ['3', '16']], ['[4*][C@@H]([8*])C', '[15*][C@H]1CNC(=O)C1', ['8', '15']]] |
COc1ccc2nc(NC[C@H](C(C)C)N3CC[NH+](C)CC3)c(C)cc2c1 | {
"ESOL (logS)": -7.246367000000001,
"LogP": 1.818620000000001,
"Molecular Weight": 357.52200000000016,
"QED": 0.8275613864550397
} | C21H33N4O+ | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2cc1C', '[5*]N[5*]', '[4*]C[C@@H]([4*])C(C)C', '[5*]N1CC[NH+](C)CC1'] | [['[3*]OC', '[14*]c1nc2ccc([16*])cc2cc1C', ['3', '16']], ['[4*]C[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C(C)C', '[5*]N1CC[NH+](C)CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2cc1C', ['5', '14']]] |
Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)cc1C(=O)NCCCn1ccnc1 | {
"ESOL (logS)": -10.265508400000002,
"LogP": 3.9339200000000014,
"Molecular Weight": 531.4740000000003,
"QED": 0.1913691329651661
} | C27H24N4O3Se | ['[7*]=Cc1cc([16*])c(C)[se]1', '[7*]=C1C(=O)Nc2cc([16*])ccc21', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[7*]=Cc1cc([16*])c(C)[se]1', ['6', '16']], ['[7*]=Cc1cc([16*])c(C)[se]1', '[7*]=C1C(=O)Nc2cc([16*])ccc21', ['7', '7']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[7*]=C1C(=O)Nc2cc([16*])ccc21', '[16*]c1ccc(O)cc... |
N#CC(NCC(F)(F)F)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.673511600000001,
"LogP": 3.165680000000001,
"Molecular Weight": 293.086,
"QED": 0.9288257048860561
} | C10H8BrF3N2 | ['[4*]C([8*])C#N', '[5*]N[5*]', '[4*]CC(F)(F)F', '[16*]c1ccc(Br)cc1'] | [['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
C[NH+](C)[C@@H]1CCC[C@@H]([NH2+][C@@H](c2cccs2)C2CC2)C1 | {
"ESOL (logS)": -5.848511200000001,
"LogP": 1.2183000000000008,
"Molecular Weight": 280.4810000000001,
"QED": 0.8092076757881039
} | C16H28N2S+2 | ['[5*][NH+](C)C', '[15*][C@@H]1CCC[C@@H]([15*])C1', '[5*][NH2+][5*]', '[4*]C([8*])[8*]', '[14*]c1cccs1', '[15*]C1CC1'] | [['[4*]C([8*])[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH+](C)C', '[15*][C@@H]1CCC[C@@H]([15*])C1', ['5', '15']], ['[5*][NH2+][5*]', '[15*][C@@H]1CCC[C@@H]([15*])C1', ['5', '15']], ['[4*]C([8*])[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1cc(CCN2CCC(=O)NC2=S)ccc1OC(C)C | {
"ESOL (logS)": -6.707729800000001,
"LogP": 2.431520000000001,
"Molecular Weight": 306.4310000000001,
"QED": 0.8484841765753525
} | C16H22N2O2S | ['[16*]c1ccc([16*])c(C)c1', '[4*]CC[8*]', '[5*]N1CCC(=O)NC1=S', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC(=O)NC1=S', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
CCc1cc(C(=O)N2CCC(C(=O)OC)CC2)[nH]n1 | {
"ESOL (logS)": -4.0032396,
"LogP": 0.9972999999999999,
"Molecular Weight": 265.31299999999993,
"QED": 0.827155554478219
} | C13H19N3O3 | ['[8*]CC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
Cc1nn(-c2ccccc2N)c2c1c(=O)oc1ccccc12 | {
"ESOL (logS)": -3.8943096000000006,
"LogP": 3.022520000000001,
"Molecular Weight": 291.30999999999995,
"QED": 0.43191114958158805
} | C17H13N3O2 | ['[9*]n1nc(C)c2c(=O)oc3ccccc3c21', '[16*]c1ccccc1N'] | [['[9*]n1nc(C)c2c(=O)oc3ccccc3c21', '[16*]c1ccccc1N', ['9', '16']]] |
COC(=O)CCSCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC | {
"ESOL (logS)": -9.186691000000001,
"LogP": 0.9508999999999996,
"Molecular Weight": 432.5200000000003,
"QED": 0.45356132940349536
} | C17H24N2O7S2 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']]... |
Cn1ncc(NC(=O)Cn2ccc(-c3ccccc3)n2)n1 | {
"ESOL (logS)": -4.9182024,
"LogP": 1.3172999999999995,
"Molecular Weight": 282.307,
"QED": 0.7824943780695317
} | C14H14N6O | ['[14*]c1cnn(C)n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnn(C)n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC1CCCCN1CCCNC(=O)c1cc(Sc2cccc(Cl)c2)nc2ccccc12 | {
"ESOL (logS)": -11.306272800000004,
"LogP": 6.033700000000006,
"Molecular Weight": 454.03900000000016,
"QED": 0.44314669144661367
} | C25H28ClN3OS | ['[5*]N1CCCCC1C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[11*]S[11*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCC1C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[11*]S[11*]', '[14*]c1cc([16*])c2ccccc2n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1cccc(Cl)c1', ['11', '16']]] |
Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 | {
"ESOL (logS)": -6.859618200000002,
"LogP": 2.5471200000000005,
"Molecular Weight": 470.47300000000024,
"QED": 0.711165634614362
} | C20H21F3N4O4S | ['[14*]c1ccc([16*])c(C)n1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])c(C)n1', ['8', ... |
CCCCOC(=O)c1cc(/C=C/c2ccc(OC)nc2)on1 | {
"ESOL (logS)": -8.517911000000002,
"LogP": 3.2055000000000016,
"Molecular Weight": 302.33,
"QED": 0.5772864950454565
} | C16H18N2O4 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[7*]=Cc1cc([14*])no1', '[7*]=Cc1ccc([14*])nc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([14*])nc1', ['3', '14']], ['[1*]C([6*])=O', '[7*]=Cc1cc([14*])no1', ['6', '14']], ['[7*]=Cc1cc([14*])no1', '[7*]=Cc1ccc([14*])nc1', ['7', '7']]] |
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc(SC)ccc32)C1=O | {
"ESOL (logS)": -4.5293422,
"LogP": 1.8268,
"Molecular Weight": 438.4610000000001,
"QED": 0.41759975918644565
} | C22H18N2O6S | ['[7*]=C1Cn2c(cc3c(c2=O)COC(=O)[C@@]3(O)CC)C1=O', '[7*]=C1C(=O)Nc2cc([16*])ccc21', '[11*]SC'] | [['[7*]=C1Cn2c(cc3c(c2=O)COC(=O)[C@@]3(O)CC)C1=O', '[7*]=C1C(=O)Nc2cc([16*])ccc21', ['7', '7']], ['[11*]SC', '[7*]=C1C(=O)Nc2cc([16*])ccc21', ['11', '16']]] |
COc1ccc(-c2csc(CCN3CCCC3=O)n2)cc1 | {
"ESOL (logS)": -7.030541800000001,
"LogP": 2.983600000000002,
"Molecular Weight": 302.39899999999994,
"QED": 0.8524808092887342
} | C16H18N2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[8*]CC[8*]', '[10*]N1CCCC1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nn(C)c2ncc(C(=O)NCCn3cnnc3C(C)C)cc12 | {
"ESOL (logS)": -5.937451,
"LogP": 1.421619999999999,
"Molecular Weight": 327.3920000000001,
"QED": 0.7651909628085276
} | C16H21N7O | ['[16*]c1cnc2c(c1)c(C)nn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cnnc1[14*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2c(c1)c(C)nn2C', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]C(C)C', '[9*]n1cnnc1[14*]', ['8', '14']]] |
COc1ccccc1-c1ccc(-c2ccc3cc(C)ccc3c2)n1CC(=O)NC(=N)N | {
"ESOL (logS)": -8.345710300000002,
"LogP": 4.301990000000003,
"Molecular Weight": 412.4930000000001,
"QED": 0.3369423930732239
} | C25H24N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1c([14*])ccc1[14*]', '[16*]c1ccc2cc(C)ccc2c1', '[1*]C(=O)C[8*]', '[5*]NC(=N)N'] | [['[1*]C(=O)C[8*]', '[5*]NC(=N)N', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])ccc1[14*]', ['8', '9']], ['[9*]n1c([14*])ccc1[14*]', '[16*]c1ccccc1[16*]', ['14', '16']], ['[9*]n1c([14*])ccc1[14*]', '[16*]c1ccc2cc(C)ccc2c1', ['14', '16']]] |
CC(C)Nc1cccc(CNC(=O)NCC(=O)NC2CC2)c1 | {
"ESOL (logS)": -7.4436038,
"LogP": 1.5846999999999998,
"Molecular Weight": 304.39400000000006,
"QED": 0.617171080601319
} | C16H24N4O2 | ['[4*]C(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5... |
CCC(C)N(C)C(=O)Nc1ccccc1SCC(N)=O | {
"ESOL (logS)": -7.3730356,
"LogP": 2.5262,
"Molecular Weight": 295.4080000000001,
"QED": 0.7918297994288995
} | C14H21N3O2S | ['[4*]C(C)CC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.