smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(CNC(=O)Nc2ccnn2C(C)C)c(OCC2CC2)c1 | {
"ESOL (logS)": -9.193386200000003,
"LogP": 3.882920000000003,
"Molecular Weight": 342.4430000000002,
"QED": 0.8021102935146168
} | C19H26N4O2 | ['[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[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*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[... |
CC1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C[N+](=O)[O-])CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C(O)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -6.510547800000001,
"LogP": 2.2496000000000005,
"Molecular Weight": 497.6290000000003,
"QED": 0.2631468096495485
} | C26H43NO8 | ['[13*][C@@H]1OC(C)[C@H](O)[C@H](O)C1O', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@]32O)C1', '[8*]C[N+](=O)[O-]'] | [['[3*]O[3*]', '[13*][C@@H]1OC(C)[C@H](O)[C@H](O)C1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@]32O)C1', ['3', '15']], ['[8*]C[N+](=O)[O-]', '[15*][C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@]32O)C1', ['8', '15']]] |
CCCCCCCCCOc1cccc(C(N)=O)c1F | {
"ESOL (logS)": -11.340520200000002,
"LogP": 4.054000000000002,
"Molecular Weight": 281.371,
"QED": 0.6575888646774876
} | C16H24FNO2 | ['[4*]CCCCCCCCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1F', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
Cc1cc(-c2nc3c(O)cccc3s2)ccc1N | {
"ESOL (logS)": -4.0157436,
"LogP": 3.559520000000001,
"Molecular Weight": 256.33000000000004,
"QED": 0.654382235725488
} | C14H12N2OS | ['[16*]c1ccc(N)c(C)c1', '[14*]c1nc2c(O)cccc2s1'] | [['[14*]c1nc2c(O)cccc2s1', '[16*]c1ccc(N)c(C)c1', ['14', '16']]] |
COc1ccc(C2OCC3(CO2)C(=O)C2CCN3CC2)cc1 | {
"ESOL (logS)": -3.9885026,
"LogP": 1.7740999999999998,
"Molecular Weight": 303.358,
"QED": 0.8332204365176246
} | C17H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1OCC2(CO1)C(=O)C1CCN2CC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1OCC2(CO1)C(=O)C1CCN2CC1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Nc1c(-c2nc3ccccc3[nH]2)cnc2nc3ccccc3n12 | {
"ESOL (logS)": -3.8750550000000006,
"LogP": 3.008000000000001,
"Molecular Weight": 300.32500000000005,
"QED": 0.49812825327020405
} | C17H12N6 | ['[16*]c1cnc2nc3ccccc3n2c1N', '[14*]c1nc2ccccc2[nH]1'] | [['[14*]c1nc2ccccc2[nH]1', '[16*]c1cnc2nc3ccccc3n2c1N', ['14', '16']]] |
O=C(Cc1ccc(-n2cnnn2)cc1)N1CCCC(n2cccn2)C1 | {
"ESOL (logS)": -5.226749399999999,
"LogP": 1.265,
"Molecular Weight": 337.387,
"QED": 0.7158576255517317
} | C17H19N7O | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1', '[5*]N1CCCC([15*])C1', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[5*]N1CCCC([15*])C1', ['9', '15']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
[NH3+]CC1([C@@H](O)c2ccc3ccccc3n2)CCCCC1 | {
"ESOL (logS)": -5.0287588,
"LogP": 2.4606000000000003,
"Molecular Weight": 271.384,
"QED": 0.9005296231904545
} | C17H23N2O+ | ['[8*]C[NH3+]', '[15*]C1([15*])CCCCC1', '[8*]C([8*])O', '[14*]c1ccc2ccccc2n1'] | [['[8*]C([8*])O', '[14*]c1ccc2ccccc2n1', ['8', '14']], ['[8*]C[NH3+]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[8*]C([8*])O', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
O=C(Nc1cccc(C(=O)N2CCCCCC2)c1)C1CCCC1 | {
"ESOL (logS)": -6.225304800000002,
"LogP": 3.831500000000003,
"Molecular Weight": 314.4290000000001,
"QED": 0.9214699682458986
} | C19H26N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCCCC1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1cc(CN2CCN(C(C)C(=O)NC3CCCCC3C)CC2)on1 | {
"ESOL (logS)": -6.680576800000001,
"LogP": 2.1840199999999994,
"Molecular Weight": 348.49100000000016,
"QED": 0.8836867284079425
} | C19H32N4O2 | ['[14*]c1cc(C)no1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCCC1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']]] |
CC(=O)c1ccccc1NC(=O)c1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -5.5771766,
"LogP": 2.1171999999999995,
"Molecular Weight": 307.313,
"QED": 0.7456065729758146
} | C16H13N5O2 | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
C[C@@H]1N[C@H](CCCCCCCCCCC2=C[C@@H](CCCCCCCCCC[C@@H]3CC[C@@H](O)[C@H](C)N3)[C@@H]3CCCN3C2)CC[C@H]1O.Cl.Cl | {
"ESOL (logS)": -25.967384199999998,
"LogP": 9.655399999999998,
"Molecular Weight": 702.9810000000001,
"QED": 0.06686994215470976
} | C40H77Cl2N3O2 | ['[13*][C@@H]1CC[C@@H](O)[C@H](C)N1', '[8*]CCCCCCCCCCC1=C[C@@H]([15*])[C@@H]2CCCN2C1', '[8*]CCCCCCCCCC[8*]', '[13*][C@@H]1CC[C@@H](O)[C@H](C)N1', 'Cl', 'Cl'] | [['[8*]CCCCCCCCCCC1=C[C@@H]([15*])[C@@H]2CCCN2C1', '[13*][C@@H]1CC[C@@H](O)[C@H](C)N1', ['8', '13']], ['[8*]CCCCCCCCCC[8*]', '[13*][C@@H]1CC[C@@H](O)[C@H](C)N1', ['8', '13']], ['[8*]CCCCCCCCCC[8*]', '[8*]CCCCCCCCCCC1=C[C@@H]([15*])[C@@H]2CCCN2C1', ['8', '15']]] |
Cc1cc(C)n(CC(=O)N/N=C/c2ccc3c(c2)OCO3)n1 | {
"ESOL (logS)": -5.068703800000001,
"LogP": 1.3789399999999998,
"Molecular Weight": 300.3180000000001,
"QED": 0.683280013971336
} | C15H16N4O3 | ['[9*]n1nc(C)cc1C', '[8*]CC(=O)N/N=C/c1ccc2c(c1)OCO2'] | [['[8*]CC(=O)N/N=C/c1ccc2c(c1)OCO2', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CCS(=O)(=O)c1ccc(C(=O)N2CCCC(c3ccn[nH]3)C2)cc1 | {
"ESOL (logS)": -6.024681,
"LogP": 2.2231000000000005,
"Molecular Weight": 347.44,
"QED": 0.9191369708684229
} | C17H21N3O3S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1ccn[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['6', '16']], ['[14*]c1ccn[nH]1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1)CCO2 | {
"ESOL (logS)": -6.112009600000001,
"LogP": 2.726700000000001,
"Molecular Weight": 310.35300000000007,
"QED": 0.8822491073724541
} | C18H18N2O3 | ['[6*]C(C)=O', '[5*]N1CCOc2ccc([16*])cc21', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOc2ccc([16*])cc21', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(C)=O', '[5*]N1CCOc2ccc([16*])cc21', ['6', '16']]] |
CC(NC(=O)Cn1cnnn1)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -5.0765206,
"LogP": 1.3941999999999988,
"Molecular Weight": 289.3830000000001,
"QED": 0.9089426147148334
} | C15H23N5O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnnn1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[4*]C([8*])C', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
C[N+](C)([O-])CCN1C(=O)c2cccc3c2c(cc2c4ccccc4sc32)C1=O | {
"ESOL (logS)": -6.974953800000002,
"LogP": 4.377900000000004,
"Molecular Weight": 390.4640000000001,
"QED": 0.29631636058319505
} | C22H18N2O3S | ['[8*]CC[N+](C)(C)[O-]', '[10*]N1C(=O)c2cccc3c2c(cc2c4ccccc4sc32)C1=O'] | [['[8*]CC[N+](C)(C)[O-]', '[10*]N1C(=O)c2cccc3c2c(cc2c4ccccc4sc32)C1=O', ['8', '10']]] |
Cc1cccc2c(=O)n(CC(=O)N3CC(C)OCC3C)cnc12 | {
"ESOL (logS)": -3.7899661999999994,
"LogP": 1.3407199999999995,
"Molecular Weight": 315.373,
"QED": 0.8387781736107163
} | C17H21N3O3 | ['[9*]n1cnc2c(C)cccc2c1=O', '[1*]C(=O)C[8*]', '[5*]N1CC(C)OCC1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(C)OCC1C', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(C)cccc2c1=O', ['8', '9']]] |
COc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1F | {
"ESOL (logS)": -6.461708200000001,
"LogP": 3.2723000000000013,
"Molecular Weight": 311.31600000000003,
"QED": 0.8042891477533292
} | C17H14FN3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1F', ['6', '16']], ['[9*]n1ncc([16*])c1F', '[16*]c1ccccc1', ['9', '16']]] |
O=C1CS(=O)(=O)N(Cc2ccccc2)c2ccccc21 | {
"ESOL (logS)": -4.301667,
"LogP": 2.2192999999999996,
"Molecular Weight": 287.34000000000003,
"QED": 0.8507251988636393
} | C15H13NO3S | ['[5*]N1c2ccccc2C(=O)CS1(=O)=O', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1c2ccccc2C(=O)CS1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C(C)C)C(C)C)cc1 | {
"ESOL (logS)": -11.381197600000002,
"LogP": 2.9189000000000016,
"Molecular Weight": 424.5630000000002,
"QED": 0.4259117848450797
} | C21H32N2O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[7*]=Cc1ccc(S([12*])(=O)=O)cc1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']],... |
COc1ccnc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1 | {
"ESOL (logS)": -5.169918200000001,
"LogP": 2.2256,
"Molecular Weight": 339.3210000000001,
"QED": 0.8547492280274103
} | C15H16F3N5O | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '16']]] |
Cc1ccccc1OCC(=O)NCC(c1cccs1)N(C)C | {
"ESOL (logS)": -8.462625000000001,
"LogP": 2.854420000000001,
"Molecular Weight": 318.44200000000006,
"QED": 0.8533522746594677
} | C17H22N2O2S | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1cccs1', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccco2)CC1 | {
"ESOL (logS)": -7.200518600000002,
"LogP": 2.879200000000001,
"Molecular Weight": 340.4230000000002,
"QED": 0.9102263260647273
} | C20H24N2O3 | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C([4*])C[8*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OC)c(C(=O)CSc2ncccn2)c1 | {
"ESOL (logS)": -7.2394768,
"LogP": 2.4688000000000008,
"Molecular Weight": 290.344,
"QED": 0.4625235443313132
} | C14H14N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
CCNc1ccc(Cl)cc1C(=O)NCC1CCOC1 | {
"ESOL (logS)": -6.5621832,
"LogP": 2.5381,
"Molecular Weight": 282.771,
"QED": 0.8725219692207495
} | C14H19ClN2O2 | ['[4*]CC', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1 | {
"ESOL (logS)": -8.5256638,
"LogP": 1.6444999999999992,
"Molecular Weight": 385.4240000000002,
"QED": 0.4459153908931653
} | C19H23N5O4 | ['[4*]CCCC', '[3*]O[3*]', '[9*]n1c(=O)[nH]c2c(N)nc([14*])nc21', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(=O)[nH]c2c(N)nc([14*])nc21', ['3', '14']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]c2c(N)nc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]... |
CCc1c(CCNCCCCCCNCCc2ccc(OC)c(OC)c2C)ccc(OC)c1OC.Cl | {
"ESOL (logS)": -19.364784200000006,
"LogP": 5.538420000000007,
"Molecular Weight": 523.1580000000004,
"QED": 0.25064711712556453
} | C29H47ClN2O4 | ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])c(C)c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']... |
CCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2cc(OC)c(OC)cc2Cl)n(C)n1 | {
"ESOL (logS)": -13.314159200000006,
"LogP": 5.910500000000006,
"Molecular Weight": 442.99100000000016,
"QED": 0.39028046706968994
} | C24H31ClN4O2 | ['[4*][C@H]([8*])CCC', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CCC', '[14*]c1nc([14*])n(C)n1', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*][C@H]([8*])CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc([14*])n(C)n1', ['5', '14']], ['[4*][C@H]([8*])CCC', '[16*]c1ccccc1', ['8'... |
Cc1[nH]c(C#N)c(C)c1C1NC(N)=Nc2nc3ccccc3n21 | {
"ESOL (logS)": -3.1071476000000002,
"LogP": 1.9492199999999997,
"Molecular Weight": 305.345,
"QED": 0.6381989245149352
} | C16H15N7 | ['Cc1[nH]c(C#N)c(C)c1C1NC(N)=Nc2nc3ccccc3n21'] | [] |
O=[N+]([O-])c1ccc(C[NH+]2CCC[C@H]2C[C@@H](O)c2ccc(F)cc2)o1 | {
"ESOL (logS)": -7.221877999999999,
"LogP": 1.9978999999999998,
"Molecular Weight": 335.355,
"QED": 0.6248737034129651
} | C17H20FN2O4+ | ['[14*]c1ccc([N+](=O)[O-])o1', '[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', '[8*]C[C@H]([8*])O', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', ['4', '5']], ['[8*]C[C@H]([8*])O', '[5*][NH+]1CCC[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccc([N+](=O)[O-])o1', ['8', '14']], ['[8*]C[C@H]([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COP(=O)(Cc1ccc(/C=C/C#N)o1)OC | {
"ESOL (logS)": -6.470771000000001,
"LogP": 2.8022800000000014,
"Molecular Weight": 241.183,
"QED": 0.5849870489740134
} | C10H12NO4P | ['[8*]CP(=O)(OC)OC', '[7*]=Cc1ccc([14*])o1', '[7*]=CC#N'] | [['[7*]=Cc1ccc([14*])o1', '[7*]=CC#N', ['7', '7']], ['[8*]CP(=O)(OC)OC', '[7*]=Cc1ccc([14*])o1', ['8', '14']]] |
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cccs2)cc1 | {
"ESOL (logS)": -6.9597772,
"LogP": 2.890500000000001,
"Molecular Weight": 332.381,
"QED": 0.8246429453904605
} | C16H16N2O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]... |
CC(C)N(C(C)C)S(=O)(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.705220400000002,
"LogP": 3.2566000000000024,
"Molecular Weight": 320.25199999999995,
"QED": 0.853825429783726
} | C12H18BrNO2S | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C(C)C', '[12*]S(=O)(=O)c1ccc(Br)cc1'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']]] |
COCCN(CC(=O)Nc1ncc(C)s1)C(=O)C1CCC1 | {
"ESOL (logS)": -7.6037490000000005,
"LogP": 1.6651199999999995,
"Molecular Weight": 311.40700000000015,
"QED": 0.83117711668354
} | C14H21N3O3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncc(C)s1', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '1... |
O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 | {
"ESOL (logS)": -5.474185800000001,
"LogP": 3.2375000000000016,
"Molecular Weight": 264.284,
"QED": 0.7897098655962504
} | C16H12N2O2 | ['[6*]C(=O)O', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
NC(=O)c1cc(NC(=O)c2c[nH]c3cccc(F)c23)ccc1F | {
"ESOL (logS)": -5.4470288,
"LogP": 2.797300000000001,
"Molecular Weight": 315.27900000000005,
"QED": 0.6937059368594328
} | C16H11F2N3O2 | ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', ['6', '16']]] |
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -12.356227200000003,
"LogP": 5.290100000000005,
"Molecular Weight": 449.59100000000007,
"QED": 0.3854142669442985
} | C28H35NO4 | ['[1*]C(=O)C(=O)C(C)(C)CC', '[5*]N1CCCC[C@H]1[13*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C([8*])CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=O)C(C)(C)CC', '[5*]N1CCCC[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', ['6', '13']], ['[4*]C([8*])CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])CC[8*]', '[16*]c1ccccc1', ['8', '16']]... |
CCOc1ccc(COc2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)cc1.[Li+] | {
"ESOL (logS)": -9.256992200000001,
"LogP": 1.5908999999999998,
"Molecular Weight": 466.24600000000015,
"QED": 0.5100557404387362
} | C23H18Cl2LiNO5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', '[6*]C(=O)[O-]', '[Li+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc... |
N#Cc1ccc(OCc2ccc(C(=O)NCc3ccccn3)o2)cc1 | {
"ESOL (logS)": -7.875577800000001,
"LogP": 3.0552800000000016,
"Molecular Weight": 333.34700000000004,
"QED": 0.7487927975885172
} | C19H15N3O3 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '1... |
CN(CCCn1c(N)nc2cc(C(F)(F)F)ccc21)CCCn1c(N)nc2cc(C(F)(F)F)ccc21 | {
"ESOL (logS)": -11.499764000000004,
"LogP": 5.000200000000003,
"Molecular Weight": 513.4900000000002,
"QED": 0.3238173356965177
} | C23H25F6N7 | ['[5*]N([5*])C', '[4*]CCC[8*]', '[9*]n1c(N)nc2cc([16*])ccc21', '[8*]C(F)(F)F', '[4*]CCC[8*]', '[9*]n1c(N)nc2cc([16*])ccc21', '[8*]C(F)(F)F'] | [['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c(N)nc2cc([16*])ccc21', ['8', '9']], ['[4*]CCC[8*]', '[9*]n1c(N)nc2cc([16*])ccc21', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c(N)nc2cc([16*])ccc21', ['8', '16']], ['[8*]C(F)(F)F', '[9*]n1c(N)nc2cc([16*])ccc21',... |
CC1(C)CC(N2CCOCC2)=CC(=[N+]2CCOCC2)C1.[I-] | {
"ESOL (logS)": -1.9625356000000025,
"LogP": -1.4897999999999956,
"Molecular Weight": 406.308,
"QED": 0.39212151448166566
} | C16H27IN2O2 | ['CC1(C)CC(N2CCOCC2)=CC(=[N+]2CCOCC2)C1', '[I-]'] | [] |
Cc1noc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 | {
"ESOL (logS)": -5.312236000000002,
"LogP": 3.4166200000000027,
"Molecular Weight": 339.31700000000006,
"QED": 0.841151240665158
} | C16H16F3N3O2 | ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CN1OC2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1CC21CCc2ccccc2CC1 | {
"ESOL (logS)": -6.450653600000004,
"LogP": 5.473000000000004,
"Molecular Weight": 443.97800000000035,
"QED": 0.5419112198424456
} | C27H26ClN3O | ['[16*]c1ccc2c(c1)C1(N=C(N)N(C)O1)C1(CCc3ccccc3CC1)C2', '[16*]c1cccc(Cl)c1'] | [['[16*]c1ccc2c(c1)C1(N=C(N)N(C)O1)C1(CCc3ccccc3CC1)C2', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -13.628158400000004,
"LogP": 4.134000000000004,
"Molecular Weight": 716.7320000000002,
"QED": 0.2339021895493614
} | C29H25F5N4O6S3 | ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', '[1*]C(=O)C([8*])S(=O)(=O)C[8*]', '[14*]c1nc2ccc([16*])cc2s1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CC(F)(F)C1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([8*])S(=O)(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC(F)(F)C1', ['1', '5']], ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C([8*])S(=O)(=O)C[8*]', '[14*]c1nc2ccc([16*])cc2s1', ['8', '14']], ['[1*]C(=O)C([8*])S(=O)(=O... |
CCOCCCNC(=O)Cn1ccc2c(=O)n(C)c(=O)n(C)c21 | {
"ESOL (logS)": -6.2270080000000005,
"LogP": -0.418499999999999,
"Molecular Weight": 322.36500000000007,
"QED": 0.7016127935653693
} | C15H22N4O4 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc2c(=O)n(C)c(=O)n(C)c21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2c(=O)n(C)c(=O)n(C)c21', ['8', '9']]] |
Cc1ccn(CCC(=O)NCCC2=CCCCC2)n1 | {
"ESOL (logS)": -7.2671294,
"LogP": 2.5883200000000004,
"Molecular Weight": 261.3689999999999,
"QED": 0.800056266799272
} | C15H23N3O | ['[9*]n1ccc(C)n1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc(C)n1', ['8', '9']]] |
Cc1ccc(CN2C[C@H](OCC3CCOCC3)[C@H]3COC[C@H]32)o1 | {
"ESOL (logS)": -6.607950000000001,
"LogP": 2.2304199999999996,
"Molecular Weight": 321.4170000000001,
"QED": 0.8319739883464751
} | C18H27NO4 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@H]2COC[C@H]21', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1C[C@H]([15*])[C@H]2COC[C@H]21', ['3', '15']], ['[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@H]2COC[C@H]21', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
Cn1cc(-c2nn3c(-c4ccccn4)nnc3s2)cn1 | {
"ESOL (logS)": -3.587013,
"LogP": 1.6482999999999999,
"Molecular Weight": 283.32000000000005,
"QED": 0.5589651286166327
} | C12H9N7S | ['[16*]c1cnn(C)c1', '[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccccn1'] | [['[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1cnn(C)c1', ['14', '16']]] |
CCN1C2CCCC(c3cccc(O)c3)(C2)C1C.Cl | {
"ESOL (logS)": -5.211919400000002,
"LogP": 3.718400000000003,
"Molecular Weight": 281.827,
"QED": 0.8930714973564012
} | C16H24ClNO | ['[4*]CC', '[5*]N1C2CCCC([15*])(C2)C1C', '[16*]c1cccc(O)c1', 'Cl'] | [['[4*]CC', '[5*]N1C2CCCC([15*])(C2)C1C', ['4', '5']], ['[5*]N1C2CCCC([15*])(C2)C1C', '[16*]c1cccc(O)c1', ['15', '16']]] |
CCOc1ccc2c(c1)nc(CCCO)n2C(C)C | {
"ESOL (logS)": -7.4292926,
"LogP": 2.940800000000001,
"Molecular Weight": 262.35299999999995,
"QED": 0.8703332359880203
} | C15H22N2O2 | ['[4*]CC', '[3*]O[3*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[8*]CCCO', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['3', '16']], ['[8*]C(C)C', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[8*]CCCO', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '14']]] |
CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O | {
"ESOL (logS)": -8.870865200000003,
"LogP": 1.0590000000000024,
"Molecular Weight": 500.5960000000002,
"QED": 0.2656869631311612
} | C26H36N4O6 | ['[8*]C(C)C', '[7*]=C[C@@H]1CC(=O)N[C@H]([13*])C(=O)N[C@H](C)C(=O)N[C@H]([13*])C(=O)N1', '[7*]=CCCCC(=O)O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[7*]=C[C@@H]1CC(=O)N[C@H]([13*])C(=O)N[C@H](C)C(=O)N[C@H]([13*])C(=O)N1', '[7*]=CCCCC(=O)O', ['7', '7']], ['[8*]C(C)C', '[7*]=C[C@@H]1CC(=O)N[C@H]([13*])C(=O)N[C@H](C)C(=O)N[C@H]([13*])C(=O)N1', ['8', '13']], ['[8*]C[8*]', '[7*]=C[C@@H]1CC(=O)N[C@H]([13*])C(=O)N[C@H](C)C(=O)N[C@H]([13*])C(=O)N1', ['8', '13']], ['[8*... |
CCOC(CC)C(=O)NCc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.8720162,
"LogP": 1.8891,
"Molecular Weight": 279.336,
"QED": 0.8636665521051035
} | C15H21NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])CC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
COc1ccc(OC(F)F)c(CN2CCCCC2c2ncc[nH]2)c1 | {
"ESOL (logS)": -8.402241,
"LogP": 3.746900000000002,
"Molecular Weight": 337.36999999999995,
"QED": 0.8721744230399316
} | C17H21F2N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC(F)F', '[4*]C[8*]', '[5*]N1CCCCC1[13*]', '[14*]c1ncc[nH]1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[5*]N1CCCCC1[13*]', '[14*]c1ncc[nH]1', ['13', '14']]] |
O=C(Nc1cccnc1)C1CC2CCN(c3nncs3)CC2O1 | {
"ESOL (logS)": -4.5667142,
"LogP": 1.5555999999999996,
"Molecular Weight": 331.401,
"QED": 0.9191566992456486
} | C15H17N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N1CCC2CC([13*])OC2C1', '[14*]c1nncs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC2CC([13*])OC2C1', '[14*]c1nncs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC2CC([13*])OC2C1', ['6', '13']]] |
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9)ccc8[C@H]7CC[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C | {
"ESOL (logS)": -15.191516199999992,
"LogP": 10.92549999999999,
"Molecular Weight": 702.9759999999998,
"QED": 0.22148643874804672
} | C47H58O5 | ['[1*]C(=O)CC', '[3*]O[3*]', '[3*]OC1=CC2=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1', '[15*][C@H]1CC[C@H]2[C@@H]3CCc4cc([16*])ccc4[C@H]3CC[C@]12C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[3*]OC1=CC2=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1', ['3', '15']], ['[3*]OC1=CC2=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1', '[15*][C@H]1CC[C@H]2[C@@H]3CCc4cc([16*])ccc4[C@H]3CC[C... |
CCCOc1c(CCNCCCCNCCc2ccc3ccccc3c2OCCC)ccc2ccccc12 | {
"ESOL (logS)": -19.811551600000005,
"LogP": 7.315200000000008,
"Molecular Weight": 512.7380000000002,
"QED": 0.14554032036217937
} | C34H44N2O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2ccccc2c1[16*]', '[3*]O[3*]', '[4*]CCC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4... |
Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12 | {
"ESOL (logS)": -7.678160600000001,
"LogP": 2.7033200000000006,
"Molecular Weight": 390.4950000000001,
"QED": 0.5918463003576557
} | C21H26N8 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[14*]c1nc([14*])c2ncnc([14*])c2n1', '[5*]N1CCNCC1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ncnc([14*])c2n1', ['5', '14']], ['[5*]N1CCNCC1', '[14*]c1nc([14*])c2ncnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ncnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '... |
CC(C)(O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1O | {
"ESOL (logS)": -4.282314400000001,
"LogP": 2.4904000000000006,
"Molecular Weight": 299.252,
"QED": 0.8903487843614869
} | C13H12F3N3O2 | ['[8*]C(C)(C)O', '[14*]c1nnc([14*])c(O)n1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[8*]C(C)(C)O', '[14*]c1nnc([14*])c(O)n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nnc([14*])c(O)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Fc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1 | {
"ESOL (logS)": -4.3026976,
"LogP": 2.1347000000000005,
"Molecular Weight": 317.3930000000001,
"QED": 0.8563082930521874
} | C15H16FN5S | ['[16*]c1ccc(F)cc1', '[5*]NC(=S)N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[5*]NC(=S)N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N1 | {
"ESOL (logS)": -5.565954999999999,
"LogP": 2.3638999999999992,
"Molecular Weight": 399.79,
"QED": 0.7707681522615317
} | C19H14ClN3O5 | ['[10*]N1C(=O)CCC12C(=O)NC(=O)NC2=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[10*]N1C(=O)CCC12C(=O)NC(=O)NC2=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CN1C(=O)COc2ccc(C(=O)Nc3nc4ccccc4s3)cc21 | {
"ESOL (logS)": -4.857525200000001,
"LogP": 2.9038000000000004,
"Molecular Weight": 339.37600000000003,
"QED": 0.7791547706600834
} | C17H13N3O3S | ['[16*]c1ccc2c(c1)N(C)C(=O)CO2', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)N(C)C(=O)CO2', ['6', '16']]] |
O=C(CCN1CCOC(c2ccccc2)C1)NC1CC1 | {
"ESOL (logS)": -6.066074800000001,
"LogP": 1.7286,
"Molecular Weight": 274.3640000000001,
"QED": 0.88881712768481
} | C16H22N2O2 | ['[1*]C(=O)CC[4*]', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1', ['13', '16']]] |
CCN(CC)C(=O)C(Cc1ccc(O)cc1)NC(=O)c1cccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)c1 | {
"ESOL (logS)": -15.268125200000002,
"LogP": 2.9048,
"Molecular Weight": 628.7260000000005,
"QED": 0.21393140147329615
} | C35H40N4O7 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)CC[C@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[... |
CNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(OC)c(OC)c3)n2)c1 | {
"ESOL (logS)": -8.402861400000003,
"LogP": 3.516700000000002,
"Molecular Weight": 403.4420000000002,
"QED": 0.512054423660311
} | C22H21N5O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[14*]c1cn2ccnc2c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cn2ccnc2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '1... |
CC12CCC(C(=O)Nc3nc4c(s3)CCCC4)(OC1=O)C2(C)C | {
"ESOL (logS)": -4.939383200000002,
"LogP": 3.082300000000002,
"Molecular Weight": 334.4410000000001,
"QED": 0.8440455077895935
} | C17H22N2O3S | ['[15*]C12CCC(C)(C(=O)O1)C2(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)O1)C2(C)C', ['6', '13']]] |
Cc1ccc(-c2nc(C)sc2CC(=O)NC2CC2)cc1 | {
"ESOL (logS)": -6.357945200000001,
"LogP": 3.2480400000000014,
"Molecular Weight": 286.40000000000003,
"QED": 0.9371532107639032
} | C16H18N2OS | ['[16*]c1ccc(C)cc1', '[14*]c1nc(C)sc1[14*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)sc1[14*]', ['8', '14']], ['[14*]c1nc(C)sc1[14*]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CNC(=O)COc1ccc(-c2cccc(C(C)OC)c2)cc1 | {
"ESOL (logS)": -7.879148000000001,
"LogP": 3.1858000000000013,
"Molecular Weight": 299.37,
"QED": 0.8908616903575984
} | C18H21NO3 | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[4*]C([8*])C', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CC(C)c1csc(C2CCCN(C(=O)c3cc(C4CC4)[nH]n3)C2)n1 | {
"ESOL (logS)": -7.054484800000001,
"LogP": 3.886800000000002,
"Molecular Weight": 344.48400000000004,
"QED": 0.9151620561569292
} | C18H24N4OS | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(CNCC5CCCO5)cc4)s3)nc2c1 | {
"ESOL (logS)": -10.655484200000004,
"LogP": 6.245800000000005,
"Molecular Weight": 457.52100000000024,
"QED": 0.36005702141244
} | C24H22F3N3OS | ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', '[14*]c1ccc([14*])s1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[14*]c1ccc([14*])s1', ['14', '14']], ['[14*]c1... |
Oc1ccccc1OCCOc1ccccc1OCCOc1ccccc1O | {
"ESOL (logS)": -11.611396400000004,
"LogP": 4.013400000000003,
"Molecular Weight": 382.41200000000015,
"QED": 0.5160341620767706
} | C22H22O6 | ['[16*]c1ccccc1O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3... |
CC(C)CC(NC(=O)N1CCCC1)C(=O)N(C)Cc1ccccc1 | {
"ESOL (logS)": -7.9420649999999995,
"LogP": 2.865100000000001,
"Molecular Weight": 331.46,
"QED": 0.8712890265904732
} | C19H29N3O2 | ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc2c(cc1C)CCNC2c1ccccn1 | {
"ESOL (logS)": -4.292108200000001,
"LogP": 2.633720000000001,
"Molecular Weight": 254.333,
"QED": 0.8942633811532599
} | C16H18N2O | ['[3*]OC', '[16*]c1cc2c(cc1C)CCNC2c1ccccn1'] | [['[3*]OC', '[16*]c1cc2c(cc1C)CCNC2c1ccccn1', ['3', '16']]] |
CN(C)C(=O)c1cc(NC(=O)C(=O)N2CCN(C3CC3)CC2)ccc1F | {
"ESOL (logS)": -4.463649,
"LogP": 0.7725999999999995,
"Molecular Weight": 362.40500000000014,
"QED": 0.8065967447485038
} | C18H23FN4O3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N1CCN([5*])CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1Br)c1cc(Cl)cc(Cl)c1O | {
"ESOL (logS)": -10.003381800000003,
"LogP": 7.159500000000003,
"Molecular Weight": 487.5640000000001,
"QED": 0.41052879809560944
} | C19H11BrCl3NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Br)c1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[16*]c1cc(Cl)cc(Cl)c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1O', ['6', '16']]] |
CSc1nccc(N2CCC(N(C)Cc3ccccc3Cl)CC2)n1 | {
"ESOL (logS)": -7.950367000000003,
"LogP": 3.9527000000000028,
"Molecular Weight": 362.9300000000001,
"QED": 0.5935732450107385
} | C18H23ClN4S | ['[11*]SC', '[14*]c1ccnc([14*])n1', '[5*]N1CCC([15*])CC1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[11*]SC', '[14*]c1ccnc([14*])n1', ['11', '14']]] |
CC(=O)Nc1ccc(C)cc1NC(=O)C1COc2ccc(F)cc2C1 | {
"ESOL (logS)": -5.920555600000001,
"LogP": 3.2823200000000012,
"Molecular Weight": 342.37000000000006,
"QED": 0.8994154404667002
} | C19H19FN2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']]] |
CCN(C(=O)Cc1c(C)noc1C)c1ccc(F)cc1 | {
"ESOL (logS)": -6.221596400000001,
"LogP": 3.0261400000000016,
"Molecular Weight": 276.311,
"QED": 0.861955885978504
} | C15H17FN2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(Cc2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -7.592660400000004,
"LogP": 4.0107000000000035,
"Molecular Weight": 439.9870000000003,
"QED": 0.644486522235871
} | C25H30ClN3O2 | ['[3*]OC', '[5*]N1CCC2(CC1)CN[C@@H](CO)c1c2c2ccc([16*])cc2n1C', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[5*]N1CCC2(CC1)CN[C@@H](CO)c1c2c2ccc([16*])cc2n1C', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)CN[C@@H](CO)c1c2c2ccc([16*])cc2n1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C#N)NC(=O)Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1 | {
"ESOL (logS)": -8.463459800000003,
"LogP": 3.5078800000000028,
"Molecular Weight": 403.46700000000004,
"QED": 0.5281829309716505
} | C21H17N5O2S | ['[4*]C(C)C#N', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[14*]c1nc2ccc([16*])cc2s1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2ccc([16*])cc2s1', ['8', '14']], ['[14*]c1nc2ccc([16*])cc2s1', '[16*]c1ccccc1', ['16', '16']]] |
CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(Cl)cc1 | {
"ESOL (logS)": -8.028815400000003,
"LogP": 4.009100000000003,
"Molecular Weight": 369.8520000000001,
"QED": 0.738611822534179
} | C20H20ClN3O2 | ['[8*]CCC', '[9*]n1c([14*])nc2ccc([16*])cc2c1=O', '[5*]N[5*]', '[1*]C(C)=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccc([16*])cc2c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccc([16*])cc2c1=O', ['8', '9']], ['[8*]CCC', '[9*]n1c([14*])nc2ccc([16*])cc2c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(=O)NCCC1CCCc2ccc3c(c21)CCCO3 | {
"ESOL (logS)": -5.420282200000001,
"LogP": 2.9577000000000018,
"Molecular Weight": 273.376,
"QED": 0.9192022682599553
} | C17H23NO2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCC1CCCc2ccc3c(c21)CCCO3'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1CCCc2ccc3c(c21)CCCO3', '[5*]N[5*]', ['4', '5']]] |
CCC(OC)C(=O)NCc1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -7.5467246,
"LogP": 2.851300000000001,
"Molecular Weight": 290.388,
"QED": 0.8897302991765896
} | C15H18N2O2S | ['[1*]C(=O)C([4*])CC', '[3*]OC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCn1c(CN2CCCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 | {
"ESOL (logS)": -10.444214000000002,
"LogP": 3.967800000000003,
"Molecular Weight": 437.5000000000002,
"QED": 0.42257254956131546
} | C23H27N5O4 | ['[8*]CC', '[9*]n1c([14*])nc2cc([16*])ccc21', '[4*]C[8*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['5', '16']], ['[8*]CC', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[4*... |
CCNC(=O)c1ccc(NC(=O)c2cccc(C#N)c2)c(C)c1 | {
"ESOL (logS)": -6.182869600000001,
"LogP": 2.8687000000000014,
"Molecular Weight": 307.353,
"QED": 0.9108705143256782
} | C18H17N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']]] |
Cc1cc(C)cc(OCCCN2C(=O)CCS2(=O)=O)c1 | {
"ESOL (logS)": -6.1494284,
"LogP": 1.63444,
"Molecular Weight": 297.376,
"QED": 0.7750120852394307
} | C14H19NO4S | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[4*]CCC[8*]', '[10*]N1C(=O)CCS1(=O)=O'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]CCC[8*]', '[10*]N1C(=O)CCS1(=O)=O', ['8', '10']]] |
Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c(C)c1 | {
"ESOL (logS)": -13.204351600000003,
"LogP": 3.947940000000002,
"Molecular Weight": 526.6370000000002,
"QED": 0.2890522302089202
} | C31H34N4O4 | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', '[1*]C(=O)CCCC[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']], ['[1*]C(=O)CCCC[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']], [... |
Cc1ccc(C(=O)Nc2ccc3c(c2)COC3)c(C)n1 | {
"ESOL (logS)": -4.5975514,
"LogP": 2.9809400000000004,
"Molecular Weight": 268.316,
"QED": 0.9105854692002693
} | C16H16N2O2 | ['[16*]c1ccc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1C', ['6', '16']]] |
CC(C)C(NC(=O)NCC(=O)N(C)C)c1ccccc1 | {
"ESOL (logS)": -6.111474599999999,
"LogP": 1.7710999999999997,
"Molecular Weight": 277.368,
"QED": 0.8613935477542761
} | C15H23N3O2 | ['[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[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(C)C', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@@H](CC(C)(C)C#N)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -13.259532600000004,
"LogP": 7.250080000000007,
"Molecular Weight": 515.4810000000001,
"QED": 0.40155363012253376
} | C28H32Cl2N2O3 | ['[8*][C@@H](CC)CC(C)(C)C#N', '[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', '[8*]CC(=O)O', '[16*]c1cccc(Cl)c1', '[16*]c1ccc(Cl)cc1'] | [['[8*][C@@H](CC)CC(C)(C)C#N', '[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', ['8', '10']], ['[8*]CC(=O)O', '[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', ['8', '15']], ['[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', '[16*]c1ccc(Cl)cc1', ['13', '16']], ['[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]... |
O=C(Cn1ccnc1[N+](=O)[O-])NCCC[Si]([18F])(c1cccc2ccccc12)c1cccc2ccccc12 | {
"ESOL (logS)": -12.006085615600004,
"LogP": 4.333400000000004,
"Molecular Weight": 511.6199380000002,
"QED": 0.10485761537915342
} | C28H25FN4O3Si | ['[1*]C(=O)C[8*]', '[9*]n1ccnc1[N+](=O)[O-]', '[5*]N[5*]', '[4*]CCC[Si]([18F])(c1cccc2ccccc12)c1cccc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[Si]([18F])(c1cccc2ccccc12)c1cccc2ccccc12', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1[N+](=O)[O-]', ['8', '9']]] |
C#CCNC(=O)NCCOc1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.656143199999999,
"LogP": 1.2759999999999996,
"Molecular Weight": 254.236,
"QED": 0.6139509790625567
} | C12H12F2N2O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', ['3', '16']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(F)cccc1F | {
"ESOL (logS)": -6.095854200000001,
"LogP": 3.735000000000001,
"Molecular Weight": 335.291,
"QED": 0.5835479978754097
} | C14H7F2N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2s1', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
Cc1ccc(Nc2ccc(Nc3c(Cl)c(Cl)c(C#N)c(Cl)c3C#N)c3nc[nH]c(=O)c23)cc1C | {
"ESOL (logS)": -9.607001800000003,
"LogP": 6.730700000000002,
"Molecular Weight": 509.7840000000003,
"QED": 0.26249294783357036
} | C24H15Cl3N6O | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[16*]c1ccc([16*])c2c(=O)[nH]cnc12', '[5*]N[5*]', '[16*]c1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N'] | [['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2c(=O)[nH]cnc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2c(=O)[nH]cnc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N', ['5', '16']]] |
CCC(O)(CO)c1cc(F)cc(OCC#Cc2ccccn2)c1 | {
"ESOL (logS)": -6.5110258,
"LogP": 2.2411000000000003,
"Molecular Weight": 315.34399999999994,
"QED": 0.8308155371410044
} | C18H18FNO3 | ['[8*]C(O)(CC)CO', '[16*]c1cc([16*])cc(F)c1', '[3*]O[3*]', '[4*]CC#Cc1ccccn1'] | [['[3*]O[3*]', '[4*]CC#Cc1ccccn1', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(F)c1', ['3', '16']], ['[8*]C(O)(CC)CO', '[16*]c1cc([16*])cc(F)c1', ['8', '16']]] |
Cc1c(C(=O)c2cccc3ccccc23)n(COCc2ccccc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -8.510908400000002,
"LogP": 3.403520000000001,
"Molecular Weight": 400.4340000000001,
"QED": 0.5031504610478787
} | C24H20N2O4 | ['[9*]n1c([14*])c(C)c(=O)[nH]c1=O', '[6*]C([6*])=O', '[16*]c1cccc2ccccc12', '[3*]OC[8*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC[8*]', '[4*]C[8*]', ['3', '4']], ['[6*]C([6*])=O', '[9*]n1c([14*])c(C)c(=O)[nH]c1=O', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[3*]OC[8*]', '[9*]n1c([14*])c(C)c(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21 | {
"ESOL (logS)": -6.455969600000001,
"LogP": 3.292300000000002,
"Molecular Weight": 297.713,
"QED": 0.9417596149478982
} | C14H13ClFNO3 | ['[8*]CCCC', '[9*]n1cc([16*])c(=O)c2cc(F)c(Cl)cc21', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c(Cl)cc21', ['6', '16']], ['[8*]CCCC', '[9*]n1cc([16*])c(=O)c2cc(F)c(Cl)cc21', ['8', '9']]] |
COC(C)C(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1 | {
"ESOL (logS)": -7.792251800000001,
"LogP": 2.981700000000001,
"Molecular Weight": 327.38400000000007,
"QED": 0.7629273496727547
} | C18H21N3O3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], [... |
Cc1ccc(CNC(=O)CSc2ncccn2)cc1 | {
"ESOL (logS)": -6.286755800000001,
"LogP": 2.1935200000000004,
"Molecular Weight": 273.36100000000005,
"QED": 0.6699956939338245
} | C14H15N3OS | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
N#Cc1cc(C#N)c(SCc2ccccc2)nc1N | {
"ESOL (logS)": -5.0158996,
"LogP": 2.69946,
"Molecular Weight": 266.329,
"QED": 0.8629584872093926
} | C14H10N4S | ['[14*]c1nc(N)c(C#N)cc1C#N', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(N)c(C#N)cc1C#N', ['11', '14']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.