smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccccc1C1CC(c2cccs2)Nc2ncnn21 | {
"ESOL (logS)": -5.152095400000002,
"LogP": 3.7943200000000026,
"Molecular Weight": 296.39900000000006,
"QED": 0.7820171631827547
} | C16H16N4S | ['[13*]C1CC(c2ccccc2C)n2ncnc2N1', '[14*]c1cccs1'] | [['[13*]C1CC(c2ccccc2C)n2ncnc2N1', '[14*]c1cccs1', ['13', '14']]] |
O=C1N/C(=N\c2nnc(C34CC5CC(CC(C5)C3)C4)s2)S/C1=C/c1ccccc1 | {
"ESOL (logS)": -7.303414800000002,
"LogP": 4.8975000000000035,
"Molecular Weight": 422.57900000000006,
"QED": 0.7147818121984439
} | C22H22N4OS2 | ['[7*]=C1S/C(=N/c2nnc([14*])s2)NC1=O', '[15*]C12CC3CC(CC(C3)C1)C2', '[7*]=Cc1ccccc1'] | [['[7*]=C1S/C(=N/c2nnc([14*])s2)NC1=O', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=C1S/C(=N/c2nnc([14*])s2)NC1=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['14', '15']]] |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(=O)O | {
"ESOL (logS)": -18.601256600000006,
"LogP": 1.885900000000005,
"Molecular Weight": 736.9580000000001,
"QED": 0.10519325888078218
} | C34H52N6O8S2 | ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', '[5*]N(C)C'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4',... |
CC(C)(C)C(=O)N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCO | {
"ESOL (logS)": -6.447219000000002,
"LogP": 2.896500000000002,
"Molecular Weight": 336.5200000000001,
"QED": 0.8029543766301805
} | C20H36N2O2 | ['[1*]C(=O)C(C)(C)C', '[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', '[8*]CCCCO'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', ['1', '5']], ['[8*]CCCCO', '[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', ['8', '13']]] |
CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC[C@H]5OC5(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C | {
"ESOL (logS)": -11.356610000000009,
"LogP": 7.9509000000000105,
"Molecular Weight": 484.7650000000004,
"QED": 0.293441398886107
} | C32H52O3 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([15*])CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C', '[8*]CC[C@H]([8*])C', '[13*][C@H]1OC1(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([15*])CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C', ['3', '15']], ['[8*]CC[C@H]([8*])C', '[13*][C@H]1OC1(C)C', ['8', '13']], ['[8*]CC[C@H]([8*])C', '[15*][C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([15*])CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C'... |
CCSc1ccc(C(=O)Nc2[nH]nc(C(F)(F)F)c2C)cn1 | {
"ESOL (logS)": -6.654695600000001,
"LogP": 3.496220000000002,
"Molecular Weight": 330.33500000000004,
"QED": 0.8419381368192177
} | C13H13F3N4OS | ['[4*]CC', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c([14*])c1C', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1n[nH]c([14*])c1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']]] |
COC(=O)N1CCCCC(NC(=O)c2cc3ccccc3[nH]2)C1 | {
"ESOL (logS)": -4.532030600000001,
"LogP": 2.5186,
"Molecular Weight": 315.37300000000005,
"QED": 0.8940096742450582
} | C17H21N3O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCCCC([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']]] |
COc1ccnc(NC(=O)c2cncc3ccccc23)c1 | {
"ESOL (logS)": -5.2827948000000005,
"LogP": 2.8907000000000007,
"Molecular Weight": 279.29900000000004,
"QED": 0.8003185951336382
} | C16H13N3O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cncc2ccccc12', ['6', '16']]] |
Cc1cc(NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)ccn1 | {
"ESOL (logS)": -3.1794231999999996,
"LogP": 0.5879199999999996,
"Molecular Weight": 325.32800000000003,
"QED": 0.7432109832905403
} | C16H15N5O3 | ['[16*]c1ccnc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2c(=O)n(C)c(=O)n(C)c2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccnc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2c(=O)n(C)c(=O)n(C)c2n1', ['6', '14']]] |
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OC(=O)CN | {
"ESOL (logS)": -7.912665200000001,
"LogP": 1.9837000000000002,
"Molecular Weight": 371.4410000000002,
"QED": 0.6096235678395562
} | C19H25N5O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1c([14*])nc2c(N)nc3ccccc3c21', '[4*]C(C)(C)C[8*]', '[3*]O[3*]', '[1*]C(=O)CN'] | [['[1*]C(=O)CN', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C[8*]', ['3', '4']], ['[4*]C(C)(C)C[8*]', '[9*]n1c([14*])nc2c(N)nc3ccccc3c21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2c(N)nc3ccccc3c21', ['8', '14']]] |
CN(C)c1cc2c3ccccc3ccc2c2ccccc12 | {
"ESOL (logS)": -5.4801366000000025,
"LogP": 5.212200000000004,
"Molecular Weight": 271.363,
"QED": 0.42936243260432666
} | C20H17N | ['[5*]N(C)C', '[16*]c1cc2c3ccccc3ccc2c2ccccc12'] | [['[5*]N(C)C', '[16*]c1cc2c3ccccc3ccc2c2ccccc12', ['5', '16']]] |
Cc1c2cnn(CC(=O)NCCCN3CC(C)CC(C)C3)c(=O)c2c(C)n1Cc1ccccc1Cl | {
"ESOL (logS)": -10.906506400000003,
"LogP": 4.000740000000003,
"Molecular Weight": 498.07100000000025,
"QED": 0.4773345229677368
} | C27H36ClN5O2 | ['[9*]n1c(C)c2cnn([9*])c(=O)c2c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CC(C)CC(C)C1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CC(C)CC(C)C1', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c2cnn([9*])c(=O)c2c1C', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)c2cnn([9*])c(=O)c2c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
C[C@@H](c1cccc(F)c1)N1C[C@H](C)C[C@@H]([NH3+])C1 | {
"ESOL (logS)": -3.8180904,
"LogP": 1.8389999999999997,
"Molecular Weight": 237.34199999999996,
"QED": 0.8357168584556438
} | C14H22FN2+ | ['[4*][C@H]([8*])C', '[16*]c1cccc(F)c1', '[5*]N1C[C@H](C)C[C@@H]([NH3+])C1'] | [['[4*][C@H]([8*])C', '[5*]N1C[C@H](C)C[C@@H]([NH3+])C1', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1cccc(F)c1', ['8', '16']]] |
C=CCN(C)[C@@H]1Cc2cc(OC)c(F)cc2[C@H]1c1ccccc1 | {
"ESOL (logS)": -7.864161000000002,
"LogP": 4.008700000000004,
"Molecular Weight": 311.4,
"QED": 0.7737044066282611
} | C20H22FNO | ['[4*]CC=C', '[5*]N([5*])C', '[15*][C@@H]1Cc2cc([16*])c(F)cc2[C@H]1c1ccccc1', '[3*]OC'] | [['[3*]OC', '[15*][C@@H]1Cc2cc([16*])c(F)cc2[C@H]1c1ccccc1', ['3', '16']], ['[4*]CC=C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@@H]1Cc2cc([16*])c(F)cc2[C@H]1c1ccccc1', ['5', '15']]] |
Cc1cc(OC(C)C(=O)N2CCNC(=O)CC2)ccc1C(C)C | {
"ESOL (logS)": -5.917744000000001,
"LogP": 2.2342199999999997,
"Molecular Weight": 318.41700000000003,
"QED": 0.9260014907337967
} | C18H26N2O3 | ['[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N1CCNC(=O)CC1', '[8*]C(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCNC(=O)CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
CCOCc1cncc2c1CCN(S(=O)(=O)c1cccs1)C2 | {
"ESOL (logS)": -6.8371728,
"LogP": 2.4266000000000005,
"Molecular Weight": 338.454,
"QED": 0.8399905405501477
} | C15H18N2O3S2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', '[12*]S(=O)(=O)c1cccs1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCc2c([16*])cncc2C1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', ['8', '16']]] |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -6.249670600000003,
"LogP": -3.282699999999999,
"Molecular Weight": 559.3180000000003,
"QED": 0.13965563896702518
} | C15H23N5O14P2 | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', '[13*][C@H]1OC(O)[C@H](O)[C@@H]1O'] | [['[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[13*][C@H]1OC(O)[C@H](O)[C@@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1... |
Cc1nnsc1S(=O)(=O)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -4.7882894,
"LogP": 2.9861200000000014,
"Molecular Weight": 309.19899999999996,
"QED": 0.8554274247758489
} | C9H6Cl2N2O2S2 | ['Cc1nnsc1S(=O)(=O)c1ccc(Cl)c(Cl)c1'] | [] |
COC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCC5)C3)CCC2 | {
"ESOL (logS)": -5.401254200000004,
"LogP": 4.334400000000003,
"Molecular Weight": 358.4810000000003,
"QED": 0.7092576769812452
} | C25H26O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCC5)C3)CCC2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCC5)C3)CCC2', ['6', '16']]] |
N#Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1 | {
"ESOL (logS)": -5.6988564,
"LogP": 2.22546,
"Molecular Weight": 305.293,
"QED": 0.872307616368129
} | C17H11N3O3 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NS(=O)(=O)c5cccs5)cc(F)c4C[C@H]3C[C@@H]12 | {
"ESOL (logS)": -6.8052482,
"LogP": 1.1220000000000003,
"Molecular Weight": 593.611,
"QED": 0.21503505852889693
} | C25H24FN3O9S2 | ['[5*]N(C)C', '[15*][C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c([16*])cc(F)c4C[C@H]3C[C@@H]12', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[15*][C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c([16*])cc(F)c4C[C@H]3C[C@@H]12', ['5', '16']], ['[5*]N(C)C', '[15*][C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c([16*])cc(F)c4C[C@H]3C[C@@H]12', ['5', '15']]] |
FC(F)(F)c1ccc(Nc2nc(-c3cccs3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1 | {
"ESOL (logS)": -10.059700400000004,
"LogP": 6.986500000000006,
"Molecular Weight": 535.5170000000003,
"QED": 0.2857544212768331
} | C25H19F6N5S | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[14*]c1cccs1', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', ['5', '14']], ['[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '16']], ['[5*]N1CCc2nc([14*]... |
O=C(NNC(=O)c1ccccc1Cl)c1csc(N2CCOCC2)n1 | {
"ESOL (logS)": -4.882323000000001,
"LogP": 1.7078999999999998,
"Molecular Weight": 366.8300000000002,
"QED": 0.8078329671000004
} | C15H15ClN4O3S | ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccccc1Cl', '[14*]c1csc([14*])n1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(=O)NNC([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
Cc1nccc(Oc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)n1 | {
"ESOL (logS)": -7.439274800000002,
"LogP": 4.422620000000003,
"Molecular Weight": 373.3910000000001,
"QED": 0.5696482488030065
} | C21H16FN5O | ['[14*]c1ccnc(C)n1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])c(F)c1', '[14*]c1cnc(N)cn1'] | [['[3*]O[3*]', '[14*]c1ccnc(C)n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])c(F)c1', ['16', '16']]] |
O=C(NCC(F)(F)F)c1[nH]ncc1-c1ccccc1 | {
"ESOL (logS)": -4.9575452,
"LogP": 2.3688000000000002,
"Molecular Weight": 269.22600000000006,
"QED": 0.8983046815857098
} | C12H10F3N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[14*]c1[nH]ncc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', ['6', '14']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
COC(=O)C1=C(C(=O)OC)C2CCCOC2=C(C)C1 | {
"ESOL (logS)": -3.7329955999999993,
"LogP": 1.7332999999999998,
"Molecular Weight": 266.29299999999995,
"QED": 0.712263944020096
} | C14H18O5 | ['[3*]OC', '[1*]C(=O)C1=C(C([1*])=O)C2CCCOC2=C(C)C1', '[3*]OC'] | [['[1*]C(=O)C1=C(C([1*])=O)C2CCCOC2=C(C)C1', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C([1*])=O)C2CCCOC2=C(C)C1', '[3*]OC', ['1', '3']]] |
O=C(Nc1nncs1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -4.4273404,
"LogP": 2.943600000000001,
"Molecular Weight": 255.30200000000002,
"QED": 0.765589986880219
} | C13H9N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
O=S(=O)(NCc1nnc2n1CCCCC2)c1cc(F)cc(F)c1 | {
"ESOL (logS)": -5.636256199999999,
"LogP": 1.7611999999999994,
"Molecular Weight": 342.371,
"QED": 0.9184786441153359
} | C14H16F2N4O2S | ['[12*]S(=O)(=O)c1cc(F)cc(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCCCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1', ['5', '12']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
Cc1c(Cl)c(=O)oc2cc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)ccc12 | {
"ESOL (logS)": -7.1803292000000045,
"LogP": 5.341620000000004,
"Molecular Weight": 476.9530000000003,
"QED": 0.4272635564028401
} | C25H29ClO7 | ['[16*]c1ccc2c(C)c(Cl)c(=O)oc2c1', '[3*]O[3*]', '[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3'] | [['[3*]O[3*]', '[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc2c(C)c(Cl)c(=O)oc2c1', ['3', '16']]] |
Cc1c(N(CCC2CC2)S(=O)(=O)c2ccc(-c3nnn[nH]3)nc2)sc2ccccc12 | {
"ESOL (logS)": -9.604973400000002,
"LogP": 3.7802200000000026,
"Molecular Weight": 440.5540000000001,
"QED": 0.46886949014668516
} | C20H20N6O2S2 | ['[14*]c1sc2ccccc2c1C', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[14*]c1nnn[nH]1'] | [['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1sc2ccccc2c1C', ['5', '14']], ['[4*]CC[8*]', '[15*]C1CC1', ['8', '15']], ['[12*]S(=O)(=O)c1ccc([14*])nc1', '[14*]c1nnn[nH]1', ['14', '14']]] |
CSCc1ccc(C(=O)NCCSc2ccc(Br)cc2)cc1 | {
"ESOL (logS)": -10.259071000000002,
"LogP": 4.8342000000000045,
"Molecular Weight": 396.375,
"QED": 0.5367853447983164
} | C17H18BrNOS2 | ['[11*]SC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]SC', ['4', '11']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(Br)cc1', ['11',... |
CN(CCc1ccccc1)C(=O)Cc1ccc(OCc2ccccc2)c(C(=O)O)c1 | {
"ESOL (logS)": -11.388225600000002,
"LogP": 4.207400000000003,
"Molecular Weight": 403.47800000000007,
"QED": 0.5812800413456516
} | C25H25NO4 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[1... |
O=C(CN1CCCCCC1)Nc1cc([N+](=O)[O-])ccc1Cl | {
"ESOL (logS)": -6.332468800000001,
"LogP": 3.0627000000000013,
"Molecular Weight": 311.769,
"QED": 0.6846516472522498
} | C14H18ClN3O3 | ['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', '[5*]N[5*]', '[16*]c1cc([N+](=O)[O-])ccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([N+](=O)[O-])ccc1Cl', ['5', '16']]] |
Cc1ccccc1C1CC1C(=O)N(CCC#N)CC1CC1 | {
"ESOL (logS)": -7.9468034,
"LogP": 3.2508000000000017,
"Molecular Weight": 282.38700000000006,
"QED": 0.8035867684692138
} | C18H22N2O | ['[16*]c1ccccc1C', '[15*]C1CC1[15*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1C', ['15', '16']]] |
O=C(COc1ccccc1-c1ccccc1)NN=C1CCCC1 | {
"ESOL (logS)": -7.5684802000000015,
"LogP": 3.7786000000000017,
"Molecular Weight": 308.38100000000014,
"QED": 0.8546364858089999
} | C19H20N2O2 | ['[4*]CC(=O)NN=C1CCCC1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)NN=C1CCCC1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
Cc1noc(C)c1-c1ccc2nc(N3CCN(C(=O)CN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1 | {
"ESOL (logS)": -10.494921000000003,
"LogP": 4.377340000000003,
"Molecular Weight": 534.0640000000003,
"QED": 0.37418261033454564
} | C28H32ClN7O2 | ['[16*]c1c(C)noc1C', '[14*]c1nc([14*])c2cc([16*])ccc2n1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2cc([16*])ccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc([16*])ccc2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', ... |
COc1cc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc(OC)c1OC | {
"ESOL (logS)": -11.049867200000005,
"LogP": 3.301400000000002,
"Molecular Weight": 483.5460000000003,
"QED": 0.3697611521517033
} | C24H25N3O6S | ['[3*]OC', '[6*]C(=O)N/N=C/c1cc([16*])c([16*])c([16*])c1', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[6*]C(=O)N/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[6*]C(=O)N/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[6*]C(=O)N/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['... |
Fc1ccc(CCCc2sc3ncccc3c2-c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -9.716361600000003,
"LogP": 6.416800000000005,
"Molecular Weight": 365.4480000000001,
"QED": 0.3977388968364519
} | C22H17F2NS | ['[16*]c1ccc(F)cc1', '[8*]CCC[8*]', '[14*]c1sc2ncccc2c1[16*]', '[16*]c1ccc(F)cc1'] | [['[8*]CCC[8*]', '[14*]c1sc2ncccc2c1[16*]', ['8', '14']], ['[8*]CCC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1sc2ncccc2c1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
N#Cc1csc(C(=O)Nc2cnn(C[C@H]3CCCO3)c2)c1 | {
"ESOL (logS)": -5.6286012,
"LogP": 2.24758,
"Molecular Weight": 302.35900000000004,
"QED": 0.9390090724809261
} | C14H14N4O2S | ['[14*]c1cc(C#N)cs1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[13*][C@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C#N)cs1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[13*][C@H]1CCCO1', ['8', '13']]] |
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC)nc1-2 | {
"ESOL (logS)": -10.941257600000002,
"LogP": 4.203900000000003,
"Molecular Weight": 525.6130000000003,
"QED": 0.31343429621518626
} | C29H31N7O3 | ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', '[8*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)CC2', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(N)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)CC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc2c(n1... |
Cc1cc(C(=O)N2c3ccccc3CC2C(N)=O)nn1-c1ccccc1 | {
"ESOL (logS)": -5.2872556,
"LogP": 2.23752,
"Molecular Weight": 346.39000000000004,
"QED": 0.7895449561032541
} | C20H18N4O2 | ['[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[5*]N1c2ccccc2CC1[13*]', '[6*]C(N)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1c2ccccc2CC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1c2ccccc2CC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[9*]n1nc([14*])cc1C', '[16*]c1ccccc1', ['9', '16']]] |
CC1CC(C)CN(CCOCCSc2ccccc2)C1.O=C(O)C(=O)O | {
"ESOL (logS)": -8.780906,
"LogP": 2.9288,
"Molecular Weight": 383.51000000000016,
"QED": 0.42515176130325816
} | C19H29NO5S | ['[5*]N1CC(C)CC(C)C1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CC(C)CC(C)C1', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CCCC(C)N1CC(C(=O)NC(C#N)c2ccc(F)cc2F)CC1=O | {
"ESOL (logS)": -7.872313600000002,
"LogP": 2.682780000000001,
"Molecular Weight": 349.38100000000014,
"QED": 0.8580631113631533
} | C18H21F2N3O2 | ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C#N', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C([8*])C#N', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CCCC(=O)N1CCC1(C)C(=O)NCc1ccc(C(C)C)cc1 | {
"ESOL (logS)": -8.070858000000001,
"LogP": 3.2173000000000016,
"Molecular Weight": 316.44500000000005,
"QED": 0.8758212387214762
} | C19H28N2O2 | ['[1*]C(=O)CCC', '[5*]N1CCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(=O)CCC', '[5*]N1CCC1([13*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC1([13*])C', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)n1 | {
"ESOL (logS)": -5.903465000000001,
"LogP": 3.4610600000000016,
"Molecular Weight": 310.80600000000004,
"QED": 0.9441227898620945
} | C14H15ClN2O2S | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c(Cl)cc1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c(Cl)cc1C', ['5', '12']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']]] |
Nc1ccc(Cl)cc1NC(=O)CC1CC2CCC1C2 | {
"ESOL (logS)": -5.847264600000001,
"LogP": 3.687000000000003,
"Molecular Weight": 278.783,
"QED": 0.8287388407434143
} | C15H19ClN2O | ['[16*]c1cc(Cl)ccc1N', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1N', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2', ['8', '15']]] |
C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@H](F)CC[C@@]43C)[C@@H]1CCC2=O | {
"ESOL (logS)": -4.200449200000003,
"LogP": 4.115300000000004,
"Molecular Weight": 306.42100000000005,
"QED": 0.6745418574617553
} | C19H27FO2 | ['C[C@]12CC[C@@H](F)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12'] | [] |
OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(C(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -5.992556400000001,
"LogP": 1.0687,
"Molecular Weight": 425.3670000000001,
"QED": 0.4784721913569838
} | C18H18F3N5O4 | ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@... |
CCCn1cc(C(=O)N(C)CC2(CO)CCOCC2)c(C)n1 | {
"ESOL (logS)": -6.7237925999999995,
"LogP": 1.4626199999999998,
"Molecular Weight": 309.40999999999997,
"QED": 0.8637332249246719
} | C16H27N3O3 | ['[8*]CCC', '[9*]n1cc([16*])c(C)n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(C)n1', ['6', '16']], ['[8*]CCC', '[9*]n1cc([16*])c(C)n1', ['8', '9']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CCOCC1', ['8', '15']]] |
O=C(Cn1cnc2sccc2c1=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.8502378,
"LogP": 3.1034000000000015,
"Molecular Weight": 349.209,
"QED": 0.6830565649267051
} | C14H9BrN2O2S | ['[6*]C(=O)C[8*]', '[9*]n1cnc2sccc2c1=O', '[16*]c1ccc(Br)cc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2sccc2c1=O', ['8', '9']]] |
C[C@H](NC(=O)C(CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -12.479560000000003,
"LogP": 3.2343000000000037,
"Molecular Weight": 471.6050000000001,
"QED": 0.19474954243749396
} | C28H33N5O2 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)C([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CCCN=C(N)N', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']],... |
O=C(CSc1nnnn1-c1ccccc1)Cc1ccccc1Cl | {
"ESOL (logS)": -8.0502754,
"LogP": 3.2196000000000016,
"Molecular Weight": 344.827,
"QED": 0.6424317218357611
} | C16H13ClN4OS | ['[4*]CC(=O)C[8*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1Cl'] | [['[4*]CC(=O)C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O=C(Nc1nnc(C(F)(F)F)s1)c1cc(F)c(F)cc1Cl | {
"ESOL (logS)": -5.477420800000001,
"LogP": 3.740800000000001,
"Molecular Weight": 343.664,
"QED": 0.6673192184663167
} | C10H3ClF5N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F', '[16*]c1cc(F)c(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(F)c(F)cc1Cl', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1F | {
"ESOL (logS)": -6.8325662000000005,
"LogP": 2.4396200000000006,
"Molecular Weight": 336.38800000000003,
"QED": 0.8804742795249839
} | C16H17FN2O3S | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']]] |
COc1ccccc1OCC(C)CN | {
"ESOL (logS)": -5.5379684000000005,
"LogP": 1.6687999999999998,
"Molecular Weight": 195.26199999999994,
"QED": 0.7768797251238875
} | C11H17NO2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(C)CN'] | [['[3*]O[3*]', '[4*]CC(C)CN', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']]] |
CC(=O)Nc1cccc(NC(=O)c2csc(-c3cnccn3)n2)c1 | {
"ESOL (logS)": -6.14696,
"LogP": 2.8108000000000004,
"Molecular Weight": 339.38,
"QED": 0.7616521453679218
} | C16H13N5O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1cnccn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
CCc1ccc(OCC(O)Cn2c(=O)c(C#N)cn(CC)c2=O)cc1 | {
"ESOL (logS)": -7.190419,
"LogP": 0.9038799999999998,
"Molecular Weight": 343.3830000000001,
"QED": 0.805586825169894
} | C18H21N3O4 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[8*]', '[9*]n1cc(C#N)c(=O)n([9*])c1=O', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[8*]', '[9*]n1cc(C#N)c(=O)n([9*])c1=O', ['8', '9']], ['[8*]CC', '[9*]n1cc(C#N)c(=O)n([9*])c1=O', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1ncnc2[nH]cnc12)c1ccccc1-c1ccc(-n2ccnc2)cc1 | {
"ESOL (logS)": -6.815150800000001,
"LogP": 3.4579000000000013,
"Molecular Weight": 381.39900000000006,
"QED": 0.49640541772964625
} | C21H15N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncnc2[nH]cnc12', '[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncnc2[nH]cnc12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
NCC1NC(=O)C[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC1=O | {
"ESOL (logS)": -5.487174999999989,
"LogP": -6.131700000000015,
"Molecular Weight": 855.8299999999998,
"QED": 0.07857070731847901
} | C37H41N15O10 | ['[8*]CN', '[13*]C1NC(=O)CNC(=O)C([13*])NC(=O)C([13*])NC(=O)C[C@@H]([13*])NC(=O)CNC(=O)CNC1=O', '[6*]C(N)=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[13*]C1NC(=O)CNC(=O)C([13*])NC(=O)C([13*])NC(=O)C[C@@H]([13*])NC(=O)CNC(=O)CNC1=O', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n... |
Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccc(F)cc1 | {
"ESOL (logS)": -8.369232200000003,
"LogP": 4.240520000000003,
"Molecular Weight": 422.53299999999996,
"QED": 0.36593590606648063
} | C22H23FN6S | ['[5*]NC(=S)N/N=C/c1c(C)nn([9*])c1[14*]', '[16*]c1ccccc1', '[5*]N1CCCC1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCCC1', '[5*]NC(=S)N/N=C/c1c(C)nn([9*])c1[14*]', ['5', '14']], ['[5*]NC(=S)N/N=C/c1c(C)nn([9*])c1[14*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]NC(=S)N/N=C/c1c(C)nn([9*])c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
COCc1nnc(SCCC(=O)Nc2ccc(Cl)cc2)n1N | {
"ESOL (logS)": -7.750246799999999,
"LogP": 1.9125999999999999,
"Molecular Weight": 341.824,
"QED": 0.5897652349489396
} | C13H16ClN5O2S | ['[3*]OC', '[4*]C[8*]', '[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -8.651385000000001,
"LogP": 6.077600000000004,
"Molecular Weight": 379.43500000000006,
"QED": 0.3447003042302761
} | C21H15F2N3S | ['[14*]c1csc(N/N=C(/C)c2ccc3ccccc3c2)n1', '[16*]c1ccc(F)cc1F'] | [['[14*]c1csc(N/N=C(/C)c2ccc3ccccc3c2)n1', '[16*]c1ccc(F)cc1F', ['14', '16']]] |
COc1ccc(CN2CCN(C(c3ccc(C)cc3)C(O)c3ccc(C)cc3)CC2)cc1.Cl | {
"ESOL (logS)": -10.941322800000005,
"LogP": 5.326340000000006,
"Molecular Weight": 467.05300000000017,
"QED": 0.5104060476468988
} | C28H35ClN2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C([8*])O', '[16*]c1ccc(C)cc1', '[16*]c1ccc(C)cc1', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]C([8*])C([8*])O', '[16*]c1ccc(C)cc1', ['8', '1... |
CC1CCCCC1OCCNC(=O)c1cc(C2CC2)on1 | {
"ESOL (logS)": -7.5753228,
"LogP": 2.8771000000000013,
"Molecular Weight": 292.379,
"QED": 0.8188212176169114
} | C16H24N2O3 | ['[15*]C1CCCCC1C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1C', ['3', '15']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[15*]C1CC1', ['14', '15']]] |
CCOc1cccc(C(C)NC(=O)CN(C)C(C)=O)c1 | {
"ESOL (logS)": -6.838486399999999,
"LogP": 1.7407999999999997,
"Molecular Weight": 278.352,
"QED": 0.8620050939004471
} | C15H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16... |
CS(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)COC3)C1 | {
"ESOL (logS)": -4.577239400000001,
"LogP": 1.3269,
"Molecular Weight": 324.40200000000016,
"QED": 0.9098817857012856
} | C15H20N2O4S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CCCCCCCCC1OC(OC)C=C(CN2CCCCC2)C1=O | {
"ESOL (logS)": -11.645035800000002,
"LogP": 4.089700000000003,
"Molecular Weight": 337.5040000000002,
"QED": 0.5628935974405048
} | C20H35NO3 | ['[8*]CCCCCCCC', '[4*]CC1=CC([13*])OC([13*])C1=O', '[3*]OC', '[5*]N1CCCCC1'] | [['[3*]OC', '[4*]CC1=CC([13*])OC([13*])C1=O', ['3', '13']], ['[4*]CC1=CC([13*])OC([13*])C1=O', '[5*]N1CCCCC1', ['4', '5']], ['[8*]CCCCCCCC', '[4*]CC1=CC([13*])OC([13*])C1=O', ['8', '13']]] |
CCOC(=O)CC(NC(=O)c1ccccc1F)c1ccc(C)cc1 | {
"ESOL (logS)": -8.299904800000002,
"LogP": 3.5584200000000026,
"Molecular Weight": 329.37100000000004,
"QED": 0.8245862806083675
} | C19H20FNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
C#CCN1C(=O)c2ccccc2NC1c1csc(-c2ccccc2)n1 | {
"ESOL (logS)": -6.3978214000000015,
"LogP": 4.009800000000003,
"Molecular Weight": 345.427,
"QED": 0.7296725460982538
} | C20H15N3OS | ['[8*]CC#C', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[8*]CC#C', '[10*]N1C(=O)c2ccccc2NC1[13*]', ['8', '10']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1csc([14*])n1', ['13', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
NC(=O)CNc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21 | {
"ESOL (logS)": -4.880841800000001,
"LogP": 0.12870000000000026,
"Molecular Weight": 320.28400000000005,
"QED": 0.26562356511988156
} | C13H13FN6O3 | ['[4*]CC(N)=O', '[5*]N[5*]', '[14*]c1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21'] | [['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21', ['5', '14']]] |
O=C(CN1C(=O)C2CCCN2C(=O)c2ccccc21)c1ccccc1 | {
"ESOL (logS)": -5.523166,
"LogP": 2.5206999999999997,
"Molecular Weight": 334.37500000000006,
"QED": 0.8106165938231246
} | C20H18N2O3 | ['[6*]C(=O)CN1C(=O)C2CCCN2C(=O)c2ccccc21', '[16*]c1ccccc1'] | [['[6*]C(=O)CN1C(=O)C2CCCN2C(=O)c2ccccc21', '[16*]c1ccccc1', ['6', '16']]] |
CNS(=O)(=O)c1ccc(C(=O)N(C)C2CCCc3ccccc32)o1 | {
"ESOL (logS)": -6.1027278,
"LogP": 2.3373,
"Molecular Weight": 348.42400000000004,
"QED": 0.9196096381932597
} | C17H20N2O4S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N(C)C1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N(C)C1CCCc2ccccc21', ['1', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([14*])o1', ['6', '14']]] |
CCc1nnc(NC(=O)c2c[nH]c3cc(OC)ccc3c2=O)s1 | {
"ESOL (logS)": -5.708114800000001,
"LogP": 2.2028999999999996,
"Molecular Weight": 330.3690000000001,
"QED": 0.7641943420809028
} | C15H14N4O3S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(=O)c([16*])c[nH]c2c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c(=O)c([16*])c[nH]c2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(=O)c([16*])c[nH]c2c1', ['6', '16']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCCc1nc(CN2CCN(c3ccc4nnc(C)n4n3)CC2)no1 | {
"ESOL (logS)": -5.755888000000001,
"LogP": 1.09042,
"Molecular Weight": 342.4070000000001,
"QED": 0.6807257709654884
} | C16H22N8O | ['[8*]CCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccc2nnc(C)n2n1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc2nnc(C)n2n1', ['5', '14']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCN(C(=O)COC(=O)CSc1ccc(C)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -10.476426000000002,
"LogP": 2.47234,
"Molecular Weight": 496.5890000000003,
"QED": 0.3440613148619255
} | C25H28N4O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(C)cc1C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[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']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]C[8*]', '[9*... |
CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F | {
"ESOL (logS)": -6.511311000000002,
"LogP": 4.187700000000003,
"Molecular Weight": 356.3,
"QED": 0.49992244455279855
} | C16H15F3N2O4 | ['[15*][C@@H]1C([N+](=O)[O-])=C(C)N=C(C)/C1=C(/O)OC', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[15*][C@@H]1C([N+](=O)[O-])=C(C)N=C(C)/C1=C(/O)OC', '[16*]c1ccccc1[16*]', ['15', '16']]] |
COc1cc(OCc2nc(-c3ccc(C(=O)N(C)C)cc3)sc2C(C)C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 | {
"ESOL (logS)": -13.768908200000006,
"LogP": 6.748900000000006,
"Molecular Weight": 603.7260000000001,
"QED": 0.17880801563975965
} | C30H29N5O5S2 | ['[3*]OC', '[14*]c1cc2c([16*])cc([16*])cc2o1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C', '[8*]C(C)C', '[14*]c1cn2nc([14*])sc2n1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cn2nc([14*])sc2n1', ['3', '14']], ['[3*]OC', '[14*]c1cc2c([16*])cc([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc2c([16*])cc([16*])cc2o1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], [... |
CN(C(=O)CSc1nc2ccc(NC(=O)c3ccco3)cc2s1)c1ccccc1 | {
"ESOL (logS)": -9.528738800000003,
"LogP": 4.896700000000004,
"Molecular Weight": 423.5190000000001,
"QED": 0.4467090180380349
} | C21H17N3O3S2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nc... |
N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 | {
"ESOL (logS)": -5.1316366,
"LogP": 3.764380000000002,
"Molecular Weight": 264.20599999999996,
"QED": 0.8290488205208637
} | C13H7F3N2O | ['[14*]c1ccc(C#N)cn1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1ccc(C#N)cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 | {
"ESOL (logS)": -6.779646800000002,
"LogP": 2.23034,
"Molecular Weight": 338.4730000000001,
"QED": 0.8951408628538206
} | C17H26N2O3S | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1cc(C(=O)COC(=O)c2cccn2C)c(C)n1-c1nccs1 | {
"ESOL (logS)": -7.052298800000001,
"LogP": 2.928840000000001,
"Molecular Weight": 343.408,
"QED": 0.5276357154878235
} | C17H17N3O3S | ['[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccn1C', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[14*]c1nccs1', ['9', '14']]] |
CSc1ccc(Cl)c(C(=O)NC(C)C(=O)Nc2ccccc2)c1 | {
"ESOL (logS)": -7.7788080000000015,
"LogP": 3.818900000000002,
"Molecular Weight": 348.855,
"QED": 0.807476447285874
} | C17H17ClN2O2S | ['[11*]SC', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[11*]SC', '[16*]c1ccc(Cl)c([16*])c1', ['11', '16']]] |
O=C(CN1CCN(c2ccccc2Cl)CC1)NCc1cccs1 | {
"ESOL (logS)": -7.168436400000001,
"LogP": 2.839900000000001,
"Molecular Weight": 349.88700000000006,
"QED": 0.9012096143132448
} | C17H20ClN3OS | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C1c2cc(F)ccc2-c2c(F)cc(F)c(F)c21 | {
"ESOL (logS)": -3.5137012,
"LogP": 3.4544000000000006,
"Molecular Weight": 252.16599999999994,
"QED": 0.44207813852509226
} | C13H4F4O | ['O=C1c2cc(F)ccc2-c2c(F)cc(F)c(F)c21'] | [] |
Cc1cc(C)n(CCCNC(=O)c2ccnc(-n3cncn3)c2)n1 | {
"ESOL (logS)": -6.585647399999999,
"LogP": 1.2957400000000001,
"Molecular Weight": 325.37600000000003,
"QED": 0.6898293046316379
} | C16H19N7O | ['[9*]n1nc(C)cc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[9*]n1cncn1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
CCOc1ccc(C(=O)NC(CC)c2cccs2)cn1 | {
"ESOL (logS)": -7.9068326,
"LogP": 3.422900000000002,
"Molecular Weight": 290.388,
"QED": 0.8865154245938645
} | C15H18N2O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])CC', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C([8*])CC', '[14*]c1cccs1', ['8', '14']]] |
CCc1nc(C)c(C(C)N(C)CCc2ccncc2)s1 | {
"ESOL (logS)": -8.1065622,
"LogP": 3.644420000000003,
"Molecular Weight": 289.448,
"QED": 0.8126582587376671
} | C16H23N3S | ['[8*]CC', '[14*]c1nc(C)c([14*])s1', '[4*]C([8*])C', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CC', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
C#CCN1CCC(C(=O)Nc2cccc(-c3nc(C)cs3)c2)CC1 | {
"ESOL (logS)": -6.718075400000002,
"LogP": 3.4022200000000025,
"Molecular Weight": 339.46400000000006,
"QED": 0.8685125485289478
} | C19H21N3OS | ['[4*]CC#C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[14*]c1nc(C)cs1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1ccc(C(=O)Nc2ccc(OCC3CCOCC3)cc2)c(=O)[nH]1 | {
"ESOL (logS)": -6.993691600000001,
"LogP": 2.7410200000000007,
"Molecular Weight": 342.3950000000001,
"QED": 0.8754317950537408
} | C19H22N2O4 | ['[16*]c1ccc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
O=C(c1ccc(Cl)cc1Cl)N(Cc1ccco1)Cc1nc2cc(Cl)ccc2o1 | {
"ESOL (logS)": -9.898170800000003,
"LogP": 6.223600000000003,
"Molecular Weight": 435.69400000000024,
"QED": 0.3730186187297242
} | C20H13Cl3N2O3 | ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[14*]c1nc2cc(Cl)ccc2o1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2cc(Cl)ccc2o1', ['8', '14']]] |
COc1ccc(CC(=O)O/N=C(\N)Cc2ccc(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -8.977232800000001,
"LogP": 2.3130000000000006,
"Molecular Weight": 358.3940000000001,
"QED": 0.336893750075768
} | C19H22N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[3*]O/N=C(\\N)C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O/N=C(\\N)C[8*]', ['1', '3']], ['[3*]OC', '[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[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[3*]O/N=C(\\N)C[8*]', '[16*]c1ccc([16*])c([1... |
CC(CNC(=O)CCn1ccccc1=O)N1CCc2ccccc21 | {
"ESOL (logS)": -7.1052083999999995,
"LogP": 1.8057999999999994,
"Molecular Weight": 325.41200000000003,
"QED": 0.8811119067615936
} | C19H23N3O2 | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N1CCc2ccccc21', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', ['8', '9']]] |
Cc1nc(CN2CCN(Cc3cc(C#N)cs3)CC2)no1 | {
"ESOL (logS)": -5.2452942,
"LogP": 1.629,
"Molecular Weight": 303.39100000000013,
"QED": 0.8548274268755002
} | C14H17N5OS | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc(C#N)cs1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(C#N)cs1', ['8', '14']]] |
Nc1ccn([C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]2[C@@H]3O)c(=O)n1 | {
"ESOL (logS)": -6.4395784,
"LogP": -1.8039,
"Molecular Weight": 495.16700000000014,
"QED": 0.21723127994366964
} | C10H16N3O14P3 | ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@@]2([15*])CO[C@@H]1[C@@H]2O', '[4*]C[8*]', '[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O'] | [['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@@]2([15*])CO[C@@H]1[C@@H]2O', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@@]2([15*])CO[C@@H]1[C@@H]2O', ['9', '13']]] |
CC1COCCN1S(=O)(=O)c1ccc(O)c(N)c1 | {
"ESOL (logS)": -2.7882152000000002,
"LogP": 0.3838000000000001,
"Molecular Weight": 272.326,
"QED": 0.5996342009935892
} | C11H16N2O4S | ['[5*]N1CCOCC1C', '[12*]S(=O)(=O)c1ccc(O)c(N)c1'] | [['[5*]N1CCOCC1C', '[12*]S(=O)(=O)c1ccc(O)c(N)c1', ['5', '12']]] |
CCCC(=O)Nc1ccc(N2CCCCC2=O)c(OC)c1 | {
"ESOL (logS)": -6.935191600000001,
"LogP": 2.950700000000001,
"Molecular Weight": 290.36299999999994,
"QED": 0.9066817907469851
} | C16H22N2O3 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1CCCCC1=O', '[3*]OC'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[10*]N1CCCCC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1cc(F)ccc1F | {
"ESOL (logS)": -12.771299000000004,
"LogP": 5.755340000000006,
"Molecular Weight": 490.55400000000014,
"QED": 0.30239812154728324
} | C28H28F2N4O2 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c([14*])nc2c(C)cc(C)nc21', '[8*]CC', '[4*]C([8*])C(=O)O', '[16*]c1cc(F)ccc1F'] | [['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c(C)cc(C)nc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2c(C)cc(C)nc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8'... |
N[C@H](COCc1ccccc1)[C@@H]1CC(Br)=NO1 | {
"ESOL (logS)": -6.3423556,
"LogP": 2.0278,
"Molecular Weight": 299.168,
"QED": 0.904782509248301
} | C12H15BrN2O2 | ['[4*]C[C@H]([8*])N', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[13*][C@@H]1CC(Br)=NO1'] | [['[3*]O[3*]', '[4*]C[C@H]([8*])N', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[C@H]([8*])N', '[13*][C@@H]1CC(Br)=NO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C(=O)NC(C)(C)c2nc(C)c(C)s2)ccc1F | {
"ESOL (logS)": -6.135430000000001,
"LogP": 3.8725600000000027,
"Molecular Weight": 306.406,
"QED": 0.9349588782310273
} | C16H19FN2OS | ['[16*]c1ccc(F)c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1nc(C)c(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(C)c1', ['6', '16']], ['[4*]C([8*])(C)C', '[14*]c1nc(C)c(C)s1', ['8', '14']]] |
CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(CC2CC2)C1 | {
"ESOL (logS)": -3.6653861999999986,
"LogP": 0.6217999999999995,
"Molecular Weight": 238.33099999999993,
"QED": 0.783555243055283
} | C13H22N2O2 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])C[C@H]2OCC[C@H]21', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H]([15*])C[C@H]2OCC[C@H]21', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])C[C@H]2OCC[C@H]21', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
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