smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nccs2)cc1 | {
"ESOL (logS)": -7.601356400000001,
"LogP": 3.504620000000001,
"Molecular Weight": 373.45900000000006,
"QED": 0.7163196366035108
} | C17H15N3O3S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=C(NCC1(N2CCOCC2)CCCCC1)C1CC=CCC1 | {
"ESOL (logS)": -6.007210000000001,
"LogP": 2.4939999999999998,
"Molecular Weight": 306.45,
"QED": 0.81147570584131
} | C18H30N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
COc1ccc(N(C)C(=O)C[C@@H](O)c2ccccc2)cc1F | {
"ESOL (logS)": -6.996768600000001,
"LogP": 2.9208000000000016,
"Molecular Weight": 303.333,
"QED": 0.9236973694419628
} | C17H18FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[5*]N([5*])C', '[1*]C(=O)C[C@H]([8*])O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[C@H]([8*])O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C(=O)C[C@H]([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(/N=C/c2cccc(OC)c2OC)cc1 | {
"ESOL (logS)": -7.1398492000000005,
"LogP": 3.463000000000002,
"Molecular Weight": 271.316,
"QED": 0.7817581462832567
} | C16H17NO3 | ['[3*]OC', '[16*]c1ccc(/N=C/c2cccc([16*])c2[16*])cc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(/N=C/c2cccc([16*])c2[16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(/N=C/c2cccc([16*])c2[16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(/N=C/c2cccc([16*])c2[16*])cc1', ['3', '16']]] |
N#Cc1cccc(NC(=O)COc2ccc(F)cc2)c1 | {
"ESOL (logS)": -5.922005,
"LogP": 2.714880000000001,
"Molecular Weight": 270.263,
"QED": 0.928690488606379
} | C15H11FN2O2 | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)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(F)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
Cc1ccccc1NC(=O)c1ccccc1C(=O)c1ccccc1 | {
"ESOL (logS)": -7.378648000000002,
"LogP": 4.478320000000003,
"Molecular Weight": 315.372,
"QED": 0.72161294139054
} | C21H17NO2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC(=O)Nc1nc(Cn2cnc(C3CCC3)cc2=O)cs1 | {
"ESOL (logS)": -5.468745,
"LogP": 1.9739999999999998,
"Molecular Weight": 304.375,
"QED": 0.9366249491365259
} | C14H16N4O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', ['14', '15']]] |
Cc1nc(-c2ccc(-c3ccc(O)cc3)cc2)c(C)s1 | {
"ESOL (logS)": -5.824266200000002,
"LogP": 4.799540000000003,
"Molecular Weight": 281.38,
"QED": 0.7316153544145836
} | C17H15NOS | ['[14*]c1nc(C)sc1C', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(O)cc1'] | [['[14*]c1nc(C)sc1C', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(O)cc1', ['16', '16']]] |
O=C(NC1CCCC1)c1c2c(nc3ccc(F)cc13)CCC2 | {
"ESOL (logS)": -5.198888200000002,
"LogP": 3.535000000000002,
"Molecular Weight": 298.36100000000016,
"QED": 0.9211996504701591
} | C18H19FN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1c2c(nc3ccc(F)cc13)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c2c(nc3ccc(F)cc13)CCC2', ['6', '16']]] |
CC(=O)Nc1cccc(-c2cc(NC=O)c3ncc(-c4cccc(C(C)=O)c4)n3c2)c1 | {
"ESOL (logS)": -9.145671800000002,
"LogP": 4.397600000000002,
"Molecular Weight": 412.4490000000001,
"QED": 0.3626789652304192
} | C24H20N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1cnc2c([16*])cc([16*])cn12', '[5*]NC=O', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]NC=O', '[14*]c1cnc2c([16*])cc([16*])cn12', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1cnc2c([16*])cc([16*])cn12', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[14*]c1c... |
COc1ccc(-c2ocnc2C(=O)Nc2c(C)cccc2C)cc1 | {
"ESOL (logS)": -7.1268410000000015,
"LogP": 4.2193400000000025,
"Molecular Weight": 322.36400000000003,
"QED": 0.7808763643988121
} | C19H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1ncoc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[14*]c1ncoc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cc(-c2ccc3c(c2)OCO3)n1 | {
"ESOL (logS)": -5.904239200000001,
"LogP": 3.226400000000001,
"Molecular Weight": 377.3560000000001,
"QED": 0.7491064358625934
} | C20H15N3O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
CC(=O)Nc1sc2c(c1-c1ccc3[nH]cnc3c1)CCNC2 | {
"ESOL (logS)": -4.619032600000001,
"LogP": 2.8955,
"Molecular Weight": 312.39800000000014,
"QED": 0.6812586830915482
} | C16H16N4OS | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', ['5', '14']], ['[14*]c1sc2c(c1[16*])CCNC2', '[16*]c1ccc2[nH]cnc2c1', ['16', '16']]] |
C=CCn1cc(C2(c3cn(CC=C)c4ccc(OC)cc34)C(=O)Nc3ccccc32)c2cc(OC)ccc21 | {
"ESOL (logS)": -12.437503400000004,
"LogP": 6.271700000000005,
"Molecular Weight": 503.6020000000002,
"QED": 0.2539574721358498
} | C32H29N3O3 | ['[8*]CC=C', '[9*]n1cc(C2(c3cn([9*])c4ccc([16*])cc34)C(=O)Nc3ccccc32)c2cc([16*])ccc21', '[8*]CC=C', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[9*]n1cc(C2(c3cn([9*])c4ccc([16*])cc34)C(=O)Nc3ccccc32)c2cc([16*])ccc21', ['3', '16']], ['[3*]OC', '[9*]n1cc(C2(c3cn([9*])c4ccc([16*])cc34)C(=O)Nc3ccccc32)c2cc([16*])ccc21', ['3', '16']], ['[8*]CC=C', '[9*]n1cc(C2(c3cn([9*])c4ccc([16*])cc34)C(=O)Nc3ccccc32)c2cc([16*])ccc21', ['8', '9']], ['[8*]CC=C', '[9*]... |
COc1ncc(C2NCCc3cc(C)cc(C)c32)c(OC)n1 | {
"ESOL (logS)": -4.997935,
"LogP": 2.34574,
"Molecular Weight": 299.374,
"QED": 0.9425430764019004
} | C17H21N3O2 | ['[3*]OC', '[14*]c1ncc(C2NCCc3cc(C)cc(C)c32)c([14*])n1', '[3*]OC'] | [['[3*]OC', '[14*]c1ncc(C2NCCc3cc(C)cc(C)c32)c([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1ncc(C2NCCc3cc(C)cc(C)c32)c([14*])n1', ['3', '14']]] |
Nc1nc2c(cc1C(=O)NC1CCCCC1)CCC2 | {
"ESOL (logS)": -3.993438599999999,
"LogP": 2.215,
"Molecular Weight": 259.3529999999999,
"QED": 0.8553308093285243
} | C15H21N3O | ['[16*]c1cc2c(nc1N)CCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCC2', ['6', '16']]] |
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O... | {
"ESOL (logS)": -64.11299570000001,
"LogP": -4.563429999999927,
"Molecular Weight": 2559.9929999999954,
"QED": 0.009693836413406029
} | C123H171N33O26S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5... |
COc1cc(F)c(CN2CCCC(c3cc(=O)[nH]cn3)C2)cc1OC | {
"ESOL (logS)": -6.750472000000001,
"LogP": 2.3058000000000005,
"Molecular Weight": 347.3900000000001,
"QED": 0.8989306806954944
} | C18H22FN3O3 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[14*]c1cc(=O)[nH]cn1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['8', '16']], ['[14*]c1cc(=O)[nH]cn1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3CCc2ccccc2)c1 | {
"ESOL (logS)": -8.809380600000004,
"LogP": 4.909620000000005,
"Molecular Weight": 393.60000000000014,
"QED": 0.7060177404659588
} | C24H31N3S | ['[16*]c1cccc(C)c1', '[5*]NC(=S)N[5*]', '[5*]N1C2CCCC1CC([15*])C2', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1C2CCCC1CC([15*])C2', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[5*]N1C2CCCC1CC([15*])C2', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(Nc2nc(-c3ccccc3)cs2)c(=O)n(-c2ccccc2)n1C | {
"ESOL (logS)": -7.326697200000003,
"LogP": 4.3515200000000025,
"Molecular Weight": 362.4580000000001,
"QED": 0.5870714101298988
} | C20H18N4OS | ['[9*]n1c(=O)c([16*])c(C)n1C', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1cccc(-c2nnc(NC(=O)c3ccco3)s2)c1 | {
"ESOL (logS)": -6.133397400000001,
"LogP": 3.059000000000001,
"Molecular Weight": 301.327,
"QED": 0.8010406806931257
} | C14H11N3O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(C)(C)c1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(C(C)(C)C)c1O | {
"ESOL (logS)": -5.589240400000005,
"LogP": 4.801980000000005,
"Molecular Weight": 394.51500000000016,
"QED": 0.712909984022454
} | C24H30N2O3 | ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', '[15*]C1C(C#N)=C(N)OC2=C1C(=O)CCC2', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[15*]C1C(C#N)=C(N)OC2=C1C(=O)CCC2', '[16*]c1cc([16*])c(O)c([16*])c1', ['15', '16']]] |
COc1cccc(NC(=O)N2CCOC(CN3CCOCC3)C2)c1 | {
"ESOL (logS)": -5.2773678,
"LogP": 1.2600999999999998,
"Molecular Weight": 335.4040000000001,
"QED": 0.8974727586367547
} | C17H25N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
c1csc(-c2nc(COc3ccc4ncccc4c3)no2)c1 | {
"ESOL (logS)": -6.794909000000001,
"LogP": 3.9253000000000027,
"Molecular Weight": 309.35,
"QED": 0.5714523191859716
} | C16H11N3O2S | ['[14*]c1cccs1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2ncccc2c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ncccc2c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1cccs1', '[14*]c1noc([14*])n1', ['14', '14']]] |
COc1ccc2[nH]cc(CC(=O)Nc3ccnn3CC(C)C)c2c1 | {
"ESOL (logS)": -7.930106000000001,
"LogP": 3.2102000000000013,
"Molecular Weight": 326.4000000000001,
"QED": 0.7304279032217438
} | C18H22N4O2 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]CC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]CC(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']]] |
Nc1nc(O)c2nc(SCc3ccccc3Br)n(C3OC(CO)C(O)C3O)c2n1 | {
"ESOL (logS)": -5.978510400000001,
"LogP": 0.7804,
"Molecular Weight": 484.3320000000001,
"QED": 0.32764637542379904
} | C17H18BrN5O5S | ['[9*]n1c([14*])nc2c(O)nc(N)nc21', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1Br', '[13*]C1OC([13*])C(O)C1O', '[8*]CO'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CO', '[13*]C1OC([13*])C(O)C1O', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']], ['[9*]n1c([14*])nc2c(O)nc(N)nc21', '[13*]C1OC([13*])C(O)C1O', ['9', '13']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c(O)nc(N)nc21', ['11', '14']]] |
CC(NC(=O)c1cccnc1SC1CCCC1)C(N)=O | {
"ESOL (logS)": -6.0465674,
"LogP": 1.7199,
"Molecular Weight": 293.392,
"QED": 0.8653314972537078
} | C14H19N3O2S | ['[4*]C(C)C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]S[11*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncccc1[16*]', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCCC1', ['11', '15']]] |
O=C(Cc1cccc(C(F)(F)F)c1)N1CCOCC1C1CC1 | {
"ESOL (logS)": -5.688316800000001,
"LogP": 2.8853000000000018,
"Molecular Weight": 313.3190000000001,
"QED": 0.8586003190096914
} | C16H18F3NO2 | ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
Clc1ccc(CNc2nnc3n2CCCCC3)cc1 | {
"ESOL (logS)": -5.5060801999999995,
"LogP": 3.2700000000000014,
"Molecular Weight": 276.7709999999999,
"QED": 0.9355615932239582
} | C14H17ClN4 | ['[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nnc2n1CCCCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc2n1CCCCC2', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccncc1Oc1sc(C(N)=O)c2c1-c1sncc1CC2 | {
"ESOL (logS)": -5.9731212000000005,
"LogP": 3.564820000000001,
"Molecular Weight": 343.43300000000005,
"QED": 0.7884634607366303
} | C16H13N3O2S2 | ['[16*]c1cnccc1C', '[3*]O[3*]', '[14*]c1sc([14*])c2c1CCc1cnsc1-2', '[6*]C(N)=O'] | [['[3*]O[3*]', '[14*]c1sc([14*])c2c1CCc1cnsc1-2', ['3', '14']], ['[3*]O[3*]', '[16*]c1cnccc1C', ['3', '16']], ['[6*]C(N)=O', '[14*]c1sc([14*])c2c1CCc1cnsc1-2', ['6', '14']]] |
CC1(C)C=Cc2c(cc3oc4ccccc4c(=O)c3c2O)O1 | {
"ESOL (logS)": -3.751377200000002,
"LogP": 3.8360000000000034,
"Molecular Weight": 294.30600000000004,
"QED": 0.6399739075592815
} | C18H14O4 | ['CC1(C)C=Cc2c(cc3oc4ccccc4c(=O)c3c2O)O1'] | [] |
Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccccc3)c(C)c2c1 | {
"ESOL (logS)": -5.438935200000001,
"LogP": 3.7210400000000012,
"Molecular Weight": 371.4000000000001,
"QED": 0.49220352417415747
} | C21H17N5O2 | ['[14*]c1oc2ccc(C)cc2c1C', '[9*]n1nc2c(=O)[nH]nc(N)c2c1[14*]', '[16*]c1ccccc1'] | [['[9*]n1nc2c(=O)[nH]nc(N)c2c1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1oc2ccc(C)cc2c1C', '[9*]n1nc2c(=O)[nH]nc(N)c2c1[14*]', ['14', '14']]] |
CCOC(=O)c1cnc2c(C)ccc(Cl)c2c1N(C)C | {
"ESOL (logS)": -5.777920800000001,
"LogP": 3.439320000000002,
"Molecular Weight": 292.766,
"QED": 0.8128633483284334
} | C15H17ClN2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cnc2c(C)ccc(Cl)c2c1[16*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N(C)C', '[16*]c1cnc2c(C)ccc(Cl)c2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2c(C)ccc(Cl)c2c1[16*]', ['6', '16']]] |
COc1ccc(-c2nc3cc4c(cc3n2CC#N)OCCO4)cc1 | {
"ESOL (logS)": -5.550491600000002,
"LogP": 3.006680000000002,
"Molecular Weight": 321.33600000000007,
"QED": 0.7414899038149606
} | C18H15N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2cc3c(cc21)OCCO3', '[8*]CC#N'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC#N', '[9*]n1c([14*])nc2cc3c(cc21)OCCO3', ['8', '9']], ['[9*]n1c([14*])nc2cc3c(cc21)OCCO3', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(CO)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O | {
"ESOL (logS)": -14.453466800000006,
"LogP": 4.186000000000005,
"Molecular Weight": 821.0140000000004,
"QED": 0.16211199853946054
} | C44H68O14 | ['[7*]=C[C@H]1CC[C@@]2(CC[C@H]3O[C@H]([13*])C(=C)[C@@H](O)[C@@H]3O2)O1', '[8*][C@@H](C)C[C@@H]([8*])O', '[13*][C@H]1O[C@@]2(CCCCO2)CC[C@H]1C', '[7*]=C[C@H]([8*])C', '[13*][C@@H]1CC[C@@H](O)[C@]2(C=C(CO)C[C@@H]([13*])O2)O1', '[8*]C[C@@](C)(O)C(=O)O'] | [['[7*]=C[C@H]1CC[C@@]2(CC[C@H]3O[C@H]([13*])C(=C)[C@@H](O)[C@@H]3O2)O1', '[7*]=C[C@H]([8*])C', ['7', '7']], ['[8*][C@@H](C)C[C@@H]([8*])O', '[7*]=C[C@H]1CC[C@@]2(CC[C@H]3O[C@H]([13*])C(=C)[C@@H](O)[C@@H]3O2)O1', ['8', '13']], ['[8*][C@@H](C)C[C@@H]([8*])O', '[13*][C@H]1O[C@@]2(CCCCO2)CC[C@H]1C', ['8', '13']], ['[7*]=C... |
O=[N+]([O-])c1cn2c(n1)OC(COc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2 | {
"ESOL (logS)": -9.407029600000001,
"LogP": 4.587000000000003,
"Molecular Weight": 435.3580000000001,
"QED": 0.41582586549791917
} | C20H16F3N3O5 | ['[13*]C1CCn2cc([N+](=O)[O-])nc2O1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[13*]C1CCn2cc([N+](=O)[O-])nc2O1', ['8', '13']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1F | {
"ESOL (logS)": -9.799316400000002,
"LogP": 5.353780000000003,
"Molecular Weight": 399.4250000000002,
"QED": 0.443569647481548
} | C24H18FN3O2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C(C#N)c1nc2ccccc2[nH]1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C(C#N)c1nc2ccccc2[nH]1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1ccoc1 | {
"ESOL (logS)": -9.990838200000002,
"LogP": 5.367800000000005,
"Molecular Weight": 428.89100000000013,
"QED": 0.5732580098650263
} | C23H22ClFN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]C[8*]', ... |
Cc1ccc(OCCN(C)S(=O)(=O)c2ccc3cn[nH]c3c2)cc1 | {
"ESOL (logS)": -7.7112454,
"LogP": 2.5708200000000003,
"Molecular Weight": 345.42400000000004,
"QED": 0.7449310674546683
} | C17H19N3O3S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2cn[nH]c2c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2cn[nH]c2c1', ['5', '12']]] |
O=C(CC1OC(=O)c2ccccc21)NC1CC1c1cccc(Cl)c1 | {
"ESOL (logS)": -6.931879800000001,
"LogP": 3.613900000000002,
"Molecular Weight": 341.7940000000001,
"QED": 0.8641579006709291
} | C19H16ClNO3 | ['[1*]C(=O)CC1OC(=O)c2ccccc21', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CC1OC(=O)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
CC(=O)Nc1ccc(-c2nccn2CCS(=O)(=O)N(C)C)cc1 | {
"ESOL (logS)": -6.8517224,
"LogP": 1.3998999999999995,
"Molecular Weight": 336.41700000000003,
"QED": 0.8640302563598365
} | C15H20N4O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1[14*]', '[8*]CCS([12*])(=O)=O', '[5*]N(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[8*]CCS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCS([12*])(=O)=O', '[9*]n1ccnc1[14*]', ['8', '9']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
NC(=O)CSc1nnc(SCc2ccccc2)n1N | {
"ESOL (logS)": -6.0602446,
"LogP": 0.8615999999999999,
"Molecular Weight": 295.39300000000003,
"QED": 0.6054681081107001
} | C11H13N5OS2 | ['[4*]CC(N)=O', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
C[NH2+]Cc1cccc(SCc2cccnc2OC)c1 | {
"ESOL (logS)": -7.0311524,
"LogP": 2.0757,
"Molecular Weight": 275.397,
"QED": 0.8203804038361733
} | C15H19N2OS+ | ['[5*][NH2+]C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[3*]OC'] | [['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*][NH2+]C', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[16*]c1cccc([16*])c1', ['11', '16']]] |
N[C@@]1(Cc2c[nH]cn2)CCOC1=O | {
"ESOL (logS)": -1.7932669999999997,
"LogP": -0.4034,
"Molecular Weight": 181.19499999999996,
"QED": 0.607958076393755
} | C8H11N3O2 | ['[15*][C@]1(N)CCOC1=O', '[8*]C[8*]', '[14*]c1c[nH]cn1'] | [['[8*]C[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[8*]C[8*]', '[15*][C@]1(N)CCOC1=O', ['8', '15']]] |
Cc1ccc(-c2ncco2)cc1NC(=O)N1CCC2OCCCC2C1 | {
"ESOL (logS)": -5.426924800000004,
"LogP": 3.682820000000003,
"Molecular Weight": 341.4110000000002,
"QED": 0.9045837318734147
} | C19H23N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2OCCCC2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2OCCCC2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
Cc1oc(-c2ccccc2)nc1/C=C/C(=O)c1ccc(CC2SC(=O)NC2=O)cc1 | {
"ESOL (logS)": -9.209877400000003,
"LogP": 4.440220000000004,
"Molecular Weight": 418.47400000000016,
"QED": 0.47020908733426714
} | C23H18N2O4S | ['[7*]=Cc1nc([14*])oc1C', '[16*]c1ccccc1', '[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*]C1SC(=O)NC1=O'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1nc([14*])oc1C', '[6*]C(=O)C=[7*]', ['7', '7']], ['[8*]C[8*]', '[13*]C1SC(=O)NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[7*]=Cc1nc([14*])oc1C', '[16*]c1ccccc1', ['14', '16']]] |
NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1 | {
"ESOL (logS)": -12.847893400000002,
"LogP": 1.6332000000000015,
"Molecular Weight": 497.5770000000002,
"QED": 0.2405228242219801
} | C24H27N5O5S | ['[4*][C@@H](C[8*])C(N)=O', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1cccs1'] | [['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[14*]c1cnc[nH]1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])... |
O=C(CN1CCN(C(=O)C2CCCC2)CC1)Nc1ccc(F)cc1 | {
"ESOL (logS)": -5.925241399999999,
"LogP": 2.0985999999999994,
"Molecular Weight": 333.407,
"QED": 0.9179861317829191
} | C18H24FN3O2 | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CCCC1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
N#CC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCCCC1 | {
"ESOL (logS)": -9.611264600000005,
"LogP": 3.777980000000003,
"Molecular Weight": 420.5060000000004,
"QED": 0.7241415586029273
} | C21H25FN2O4S | ['[15*]C1(C#N)CCCCC1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc([16*])c(F)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(F)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1(C#N)CCCCC1', ['8', '15']], ['[15*]C1C... |
COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCN[C@H]3CC[C@H](O)CC3)c2c1)C(=O)NC4=O | {
"ESOL (logS)": -8.707243800000004,
"LogP": 4.224700000000002,
"Molecular Weight": 510.5940000000004,
"QED": 0.3077069294321817
} | C30H30N4O4 | ['[3*]OC', '[9*]n1c2cc([16*])ccc2c2c3c(c4c(ccc5ccn(C)c54)c21)C(=O)NC3=O', '[4*]CC[8*]', '[5*]N[5*]', '[15*][C@H]1CC[C@H](O)CC1'] | [['[3*]OC', '[9*]n1c2cc([16*])ccc2c2c3c(c4c(ccc5ccn(C)c54)c21)C(=O)NC3=O', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](O)CC1', ['5', '15']], ['[4*]CC[8*]', '[9*]n1c2cc([16*])ccc2c2c3c(c4c(ccc5ccn(C)c54)c21)C(=O)NC3=O', ['8', '9']]] |
Cc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl | {
"ESOL (logS)": -9.207555000000005,
"LogP": 6.118320000000005,
"Molecular Weight": 454.3570000000002,
"QED": 0.4767657722304754
} | C24H21Cl2N3O2 | ['[16*]c1cc(Cl)c(C)cc1Cl', '[3*]O[3*]', '[16*]c1ccncc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])c2ccccc21', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])c2ccccc21', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc(Cl)c(C)cc1Cl', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccncc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])c2ccccc21', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1[16*]', ['6', '16']]] |
CCN(CC)C(=O)C1CCC(=O)N(C)C1c1ccccc1F | {
"ESOL (logS)": -6.2078302,
"LogP": 2.603600000000001,
"Molecular Weight": 306.381,
"QED": 0.857706780567802
} | C17H23FN2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[13*]C1C([15*])CCC(=O)N1C', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1C([15*])CCC(=O)N1C', ['6', '15']], ['[13*]C1C([15*])CCC(=O)N1C', '[16*]c1ccccc1F', ['13', '16']]] |
COC(=O)Cn1sc(Cl)cc1=O | {
"ESOL (logS)": -2.7411616,
"LogP": 0.7362,
"Molecular Weight": 207.638,
"QED": 0.6723894109804825
} | C6H6ClNO3S | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1sc(Cl)cc1=O'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1sc(Cl)cc1=O', ['8', '9']]] |
CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -7.4473832,
"LogP": 1.9708,
"Molecular Weight": 406.41600000000017,
"QED": 0.7038547128924969
} | C18H18N2O7S | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc... |
CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccccc3)c3ccccc23)n1 | {
"ESOL (logS)": -8.146198600000002,
"LogP": 4.159300000000003,
"Molecular Weight": 405.458,
"QED": 0.5356761110626372
} | C22H23N5O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[9*]n1nc([14*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc([14*])c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']... |
O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@H](CN2CCC(c3c[nH]c4ccc(O)cc34)CC2)CC1 | {
"ESOL (logS)": -11.399652600000003,
"LogP": 6.748100000000006,
"Molecular Weight": 526.5080000000003,
"QED": 0.3115171477372376
} | C29H33Cl2N3O2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccc(O)cc12'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccc(O... |
CN(C)c1ccc(C2CC(c3ccc4c(c3)Cc3ccccc3-4)=CC=C2C=O)cc1 | {
"ESOL (logS)": -8.887986800000004,
"LogP": 6.020000000000005,
"Molecular Weight": 391.51400000000007,
"QED": 0.3965322048825575
} | C28H25NO | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[15*]C1CC(c2ccc3c(c2)Cc2ccccc2-3)=CC=C1C=O'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[15*]C1CC(c2ccc3c(c2)Cc2ccccc2-3)=CC=C1C=O', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cc1ccc(Nc2nc(N)nc(CSC(C)C(=O)N3CCCCCC3)n2)cc1 | {
"ESOL (logS)": -8.393398000000003,
"LogP": 3.530120000000002,
"Molecular Weight": 400.5520000000003,
"QED": 0.7653509400235853
} | C20H28N6OS | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCCCC1', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
COc1cccc2[nH]cc(CCNC(=O)N3CCOC(C)C3C)c12 | {
"ESOL (logS)": -6.123593200000001,
"LogP": 2.5378000000000007,
"Molecular Weight": 331.41600000000005,
"QED": 0.9046354785250691
} | C18H25N3O3 | ['[3*]OC', '[16*]c1cccc2[nH]cc([16*])c12', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOC(C)C1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC(C)C1C', ['1', '5']], ['[3*]OC', '[16*]c1cccc2[nH]cc([16*])c12', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccc2[nH]cc([16*])c12', ['8', '16']]] |
CCOC(=O)c1ccc(CN(C)C(C)c2sc(C)nc2C)o1 | {
"ESOL (logS)": -8.228329200000001,
"LogP": 3.722640000000003,
"Molecular Weight": 322.43000000000006,
"QED": 0.758657106950784
} | C16H22N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C([8*])C', '[14*]c1sc(C)nc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1sc(C)nc1C', ['8', ... |
O=C(COc1ccc2c(c1)CCC(=O)N2)NCc1nnc2n1CCC2 | {
"ESOL (logS)": -5.635146199999999,
"LogP": 0.8041999999999992,
"Molecular Weight": 341.3710000000001,
"QED": 0.838334263512353
} | C17H19N5O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
CN1C(=O)c2cc(Cl)ccc2NC12C(=O)Nc1ccccc12 | {
"ESOL (logS)": -3.1200508000000005,
"LogP": 2.6426000000000007,
"Molecular Weight": 313.744,
"QED": 0.785765186728478
} | C16H12ClN3O2 | ['CN1C(=O)c2cc(Cl)ccc2NC12C(=O)Nc1ccccc12'] | [] |
Cc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)c(C)c1 | {
"ESOL (logS)": -4.46997,
"LogP": 2.36426,
"Molecular Weight": 310.4010000000001,
"QED": 0.8542649406842865
} | C18H22N4O | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc(C)nn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc(C)nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']]] |
Cc1c(C(C)NCc2ccc3nonc3c2)cnn1-c1ccccc1 | {
"ESOL (logS)": -7.392712600000002,
"LogP": 3.5677200000000022,
"Molecular Weight": 333.39500000000004,
"QED": 0.604546614636901
} | C19H19N5O | ['[9*]n1ncc([16*])c1C', '[4*]C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2nonc2c1', '[16*]c1ccccc1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[9*]n1ncc([16*])c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2nonc2c1', ['8', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
CCOP(=O)(OCC)[Se]c1ccccc1 | {
"ESOL (logS)": -7.283834199999999,
"LogP": 2.1971999999999996,
"Molecular Weight": 293.161,
"QED": 0.595616015787046
} | C10H15O3PSe | ['[4*]CC', '[3*]OP(=O)(O[3*])[Se]c1ccccc1', '[4*]CC'] | [['[3*]OP(=O)(O[3*])[Se]c1ccccc1', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])[Se]c1ccccc1', '[4*]CC', ['3', '4']]] |
COc1cccc(NC(=O)CSc2nc3cccnc3[nH]2)c1 | {
"ESOL (logS)": -6.726393,
"LogP": 2.6973000000000003,
"Molecular Weight": 314.37,
"QED": 0.7078259160259764
} | C15H14N4O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2cccnc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2cccnc2[nH]1', ['11', '14']]] |
Cc1csc(NC(=O)c2ccc(Cl)cc2O)n1 | {
"ESOL (logS)": -4.519671600000001,
"LogP": 3.0628200000000008,
"Molecular Weight": 268.725,
"QED": 0.8798683419641676
} | C11H9ClN2O2S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O', ['6', '16']]] |
Cc1c(/C=N/CCOCc2ccccc2)cnn1C | {
"ESOL (logS)": -7.100948,
"LogP": 2.3642200000000004,
"Molecular Weight": 257.33700000000005,
"QED": 0.5884503628970476
} | C15H19N3O | ['[4*]CC/N=C/c1cnn(C)c1C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC/N=C/c1cnn(C)c1C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cnc2c(C(=O)N[C@H]3C4CC5CC3C[C@](C#N)(C5)C4)cnn2c1 | {
"ESOL (logS)": -4.5697282,
"LogP": 2.4860000000000007,
"Molecular Weight": 335.41100000000006,
"QED": 0.9137602037629231
} | C19H21N5O | ['[16*]c1cnn2cc(C)cnc12', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1C2CC3CC1C[C@](C#N)(C3)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1C2CC3CC1C[C@](C#N)(C3)C2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnn2cc(C)cnc12', ['6', '16']]] |
CCCCNCc1ccc2no[n+]([O-])c2c1 | {
"ESOL (logS)": -5.432879,
"LogP": 1.3509,
"Molecular Weight": 221.25999999999996,
"QED": 0.6110962878499021
} | C11H15N3O2 | ['[4*]CCCC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2no[n+]([O-])c2c1'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2no[n+]([O-])c2c1', ['8', '16']]] |
CN(CC(=O)Nc1ccc(-c2ncc[nH]2)cc1)C(=O)OC(C)(C)C | {
"ESOL (logS)": -6.268128600000002,
"LogP": 2.882100000000001,
"Molecular Weight": 330.38800000000015,
"QED": 0.9021414363277592
} | C17H22N4O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncc[nH]1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ncc[nH]1', '[16*]c1ccc([16*])cc... |
Cc1ccccc1NC(=O)C(C)n1cnc2c(oc3ccccc32)c1=O | {
"ESOL (logS)": -6.117735400000002,
"LogP": 3.650820000000002,
"Molecular Weight": 347.3740000000001,
"QED": 0.6135515111634572
} | C20H17N3O3 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1cnc2c(oc3ccccc32)c1=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1cnc2c(oc3ccccc32)c1=O', ['8', '9']]] |
Cc1nc2nc(N)nn2c(C)c1CC(=O)N(C)CC1CCCC1 | {
"ESOL (logS)": -5.253833,
"LogP": 1.5144399999999991,
"Molecular Weight": 316.40900000000016,
"QED": 0.9233162787725852
} | C16H24N6O | ['[16*]c1c(C)nc2nc(N)nn2c1C', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc2nc(N)nn2c1C', ['8', '16']]] |
NC(=O)CCN(C(=O)c1cc2ccccc2s1)c1ccccc1 | {
"ESOL (logS)": -7.444116000000003,
"LogP": 3.4235000000000015,
"Molecular Weight": 324.4050000000001,
"QED": 0.7813362369879944
} | C18H16N2O2S | ['[4*]CCC(N)=O', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2s1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2s1', ['6', '14']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@... | {
"ESOL (logS)": -86.4683874999999,
"LogP": -12.915030000000074,
"Molecular Weight": 3405.6219999999917,
"QED": 0.0072956543163651905
} | C149H220F6N40O45 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]... |
Cc1cc(CC2COCC2NC(=O)CCCn2cncn2)on1 | {
"ESOL (logS)": -6.9310936,
"LogP": 0.7286199999999992,
"Molecular Weight": 319.365,
"QED": 0.8081327882522825
} | C15H21N5O3 | ['[14*]c1cc(C)no1', '[8*]C[8*]', '[15*]C1COCC1[15*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1COCC1[15*]', ['5', '15']], ['[1*]C(=O)CCC[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']], ['[8*]C[8*]', '[15*]C1COCC1[15*]', ['8', '15']]] |
CC(C)(C)N1CC(NC(=O)c2ccc(OCC(F)F)nc2)CC1=O | {
"ESOL (logS)": -6.4948806,
"LogP": 1.8546999999999996,
"Molecular Weight": 341.35800000000006,
"QED": 0.8872532348128549
} | C16H21F2N3O3 | ['[8*]C(C)(C)C', '[10*]N1CC([15*])CC1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]C(C)(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
O=C(CCc1nc2ccccc2o1)Nc1nccs1 | {
"ESOL (logS)": -5.897593400000001,
"LogP": 2.855600000000001,
"Molecular Weight": 273.317,
"QED": 0.793286465713972
} | C13H11N3O2S | ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2o1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
Fc1cc(F)c(CNCc2cccs2)c(F)c1 | {
"ESOL (logS)": -6.373912000000001,
"LogP": 3.4552000000000023,
"Molecular Weight": 257.28,
"QED": 0.8841511786732296
} | C12H10F3NS | ['[16*]c1c(F)cc(F)cc1F', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(F)cc(F)cc1F', ['8', '16']]] |
CCOC(=O)C(NC(=O)Nc1ccc(F)cc1F)(Oc1ccccc1)C(F)(F)F | {
"ESOL (logS)": -8.989381600000002,
"LogP": 3.9870000000000028,
"Molecular Weight": 418.3180000000001,
"QED": 0.4227155671629031
} | C18H15F5N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])([4*])C(F)(F)F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])([4*])C(F)(F)F', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])([4*])C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C([4*])([4*])C(F... |
Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C(C)C | {
"ESOL (logS)": -9.683073200000004,
"LogP": 6.648920000000006,
"Molecular Weight": 498.42800000000017,
"QED": 0.28249918426192266
} | C27H24BrN5 | ['[16*]c1cccnc1C', '[5*]N[5*]', '[9*]n1c2c/c(=N\\C(C)C)c([16*])cc-2nc2ccccc21', '[16*]c1ccc(Br)cc1'] | [['[5*]N[5*]', '[16*]c1cccnc1C', ['5', '16']], ['[5*]N[5*]', '[9*]n1c2c/c(=N\\C(C)C)c([16*])cc-2nc2ccccc21', ['5', '16']], ['[9*]n1c2c/c(=N\\C(C)C)c([16*])cc-2nc2ccccc21', '[16*]c1ccc(Br)cc1', ['9', '16']]] |
CCCC(=O)Nc1cccc(CNC(=O)Cc2ccon2)c1 | {
"ESOL (logS)": -7.9237682,
"LogP": 2.2721,
"Molecular Weight": 301.346,
"QED": 0.8213601571688828
} | C16H19N3O3 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccon1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccon1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCCN(C)C(=O)CNC1=NS(=O)(=O)c2ccccc21 | {
"ESOL (logS)": -5.7478922,
"LogP": 0.9835999999999996,
"Molecular Weight": 309.391,
"QED": 0.8792959514804856
} | C14H19N3O3S | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]NC1=NS(=O)(=O)c2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]NC1=NS(=O)(=O)c2ccccc21', ['4', '5']]] |
Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(C)C23)c2ccccc2[n+]1CC(=O)c1ccccc1 | {
"ESOL (logS)": -8.823863400000004,
"LogP": 4.0862200000000035,
"Molecular Weight": 479.6040000000002,
"QED": 0.3201275077881537
} | C30H31N4O2+ | ['[6*]C(=O)C[n+]1c(C)n([9*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N1CCC2(C)c3ccccc3N(C)C12', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2(C)c3ccccc3N(C)C12', ['1', '5']], ['[6*]C(=O)C[n+]1c(C)n([9*])c2ccccc21', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[6*]C(=O)C[n+]1c(C)n([9*])c2ccccc21', ['8', '9']]] |
CC(CNC(=O)N(C)CC1CCCCC1O)Cn1cccn1 | {
"ESOL (logS)": -6.874612199999999,
"LogP": 1.7116999999999993,
"Molecular Weight": 308.42599999999993,
"QED": 0.8403040822960252
} | C16H28N4O2 | ['[4*]CC(C)C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCCCC1O', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(C)C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCCCC1O', ['8', '15']]] |
CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(N)c3c4c(sc3n2)C[C@@H](C)CC4)cc1 | {
"ESOL (logS)": -8.524655800000005,
"LogP": 4.4760000000000035,
"Molecular Weight": 455.60900000000026,
"QED": 0.38656314480416143
} | C22H25N5O2S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', '[14*]c1nc(N)c2c3c(sc2n1)C[C@@H](C)CC3'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(N)c2c3c(sc2n1)C[C@@H](C)CC3', ['11', '14... |
Nn1c(COc2ccccc2)nnc1SCC(=O)N1CCCC1 | {
"ESOL (logS)": -6.6289874,
"LogP": 1.2853999999999999,
"Molecular Weight": 333.41700000000014,
"QED": 0.6330422014190815
} | C15H19N5O2S | ['[14*]c1nnc([14*])n1N', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
Cc1nc(CN2CCc3c(N)cccc3C2)oc1C | {
"ESOL (logS)": -4.1176116,
"LogP": 2.431940000000001,
"Molecular Weight": 257.337,
"QED": 0.8394897671434749
} | C15H19N3O | ['[14*]c1nc(C)c(C)o1', '[4*]C[8*]', '[5*]N1CCc2c(N)cccc2C1'] | [['[4*]C[8*]', '[5*]N1CCc2c(N)cccc2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)o1', ['8', '14']]] |
CC(C)C(C)(C#N)NC(=O)CSc1nnc(-c2ccccc2)n1C | {
"ESOL (logS)": -7.6034956000000005,
"LogP": 2.628680000000001,
"Molecular Weight": 343.456,
"QED": 0.8152528355500198
} | C17H21N5OS | ['[4*]C(C)(C#N)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C#N)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccc2c1N(Cc1c[nH]cn1)CCN(C(=O)c1cccc3ccccc13)C2 | {
"ESOL (logS)": -7.110632400000003,
"LogP": 4.533920000000004,
"Molecular Weight": 396.49400000000014,
"QED": 0.5533770609116778
} | C25H24N4O | ['[5*]N1CCN([5*])c2c(C)cccc2C1', '[4*]C[8*]', '[14*]c1c[nH]cn1', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])c2c(C)cccc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])c2c(C)cccc2C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1c[nH]cn1', ['8', '14']]] |
O=C(COc1cccc(F)c1C(=O)N1CCCC1c1cccc(Cl)c1)N[C@H](CO)Cc1ccccc1 | {
"ESOL (logS)": -12.141806600000002,
"LogP": 4.555000000000003,
"Molecular Weight": 510.99300000000017,
"QED": 0.4423096121657265
} | C28H28ClFN2O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[4*][C@@H](C[8*])CO', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1[16*]', ['3', '16']], ['[4*][C@@H](C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', ['6', '16']], ['[4*][C@@H](C[8*]... |
N/C(=N/C(=O)c1ccccc1)c1ccc(N2C[C@@H](CN3CCN(CC(=O)O)CC3)OC2=O)cc1 | {
"ESOL (logS)": -8.171773000000002,
"LogP": 1.2597000000000005,
"Molecular Weight": 465.51000000000033,
"QED": 0.4619669961119063
} | C24H27N5O5 | ['[6*]C(=O)/N=C(/N)c1ccc([16*])cc1', '[16*]c1ccccc1', '[10*]N1C[C@@H]([13*])OC1=O', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC(=O)O'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(=O)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[6*]C(=O)/N=C(/N)c1ccc([16*])cc1', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[10*]N1C[C@@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@@H]([13*])OC1=O', '[6*]C(=O)/N=C(/N)c1ccc([16*])cc1', ['10', '16']]] |
Nc1ncnc(NCCCN2CCOCC2)c1N | {
"ESOL (logS)": -4.3027724,
"LogP": -0.2247999999999989,
"Molecular Weight": 252.32199999999992,
"QED": 0.622212909299408
} | C11H20N6O | ['[14*]c1ncnc(N)c1N', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc(N)c1N', ['5', '14']]] |
Cc1cccc2c(CC(=O)NC(C(N)=O)c3ccccc3)c[nH]c12 | {
"ESOL (logS)": -6.6903766000000005,
"LogP": 2.3616200000000003,
"Molecular Weight": 321.38000000000005,
"QED": 0.6733852982113738
} | C19H19N3O2 | ['[16*]c1c[nH]c2c(C)cccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2c(C)cccc12', ['8', '16']], ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(C(=O)Nc2c(C)cc(C)cc2C)on1 | {
"ESOL (logS)": -5.1460954,
"LogP": 2.860760000000001,
"Molecular Weight": 260.29299999999995,
"QED": 0.9211871721835313
} | C14H16N2O3 | ['[3*]OC', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([14*])on1', ['3', '14']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']]] |
BrC(/C=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(Br)c1ccccc1 | {
"ESOL (logS)": -12.051895800000004,
"LogP": 6.5030000000000046,
"Molecular Weight": 537.2590000000001,
"QED": 0.16614787943607523
} | C24H19Br2N5 | ['[8*]C(Br)C(Br)/C=N/Nc1nnc([14*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C(Br)C(Br)/C=N/Nc1nnc([14*])c([14*])n1', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(Br)C(Br)/C=N/Nc1nnc([14*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[8*]C(Br)C(Br)/C=N/Nc1nnc([14*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Nc1ccccc1C(=O)N1CCCC1)c1cnc2ccccc2n1 | {
"ESOL (logS)": -5.842021000000001,
"LogP": 3.118100000000002,
"Molecular Weight": 346.39,
"QED": 0.790541812630125
} | C20H18N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC1', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCN1C(=O)NC(c2ccc(F)c(F)c2)C(C(=O)OC)=C1C | {
"ESOL (logS)": -5.293600000000001,
"LogP": 2.498000000000001,
"Molecular Weight": 310.3,
"QED": 0.8727363465188012
} | C15H16F2N2O3 | ['[8*]CC', '[1*]C(=O)C1=C(C)N([10*])C(=O)NC1[13*]', '[16*]c1ccc(F)c(F)c1', '[3*]OC'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)NC1[13*]', '[3*]OC', ['1', '3']], ['[8*]CC', '[1*]C(=O)C1=C(C)N([10*])C(=O)NC1[13*]', ['8', '10']], ['[1*]C(=O)C1=C(C)N([10*])C(=O)NC1[13*]', '[16*]c1ccc(F)c(F)c1', ['13', '16']]] |
CCC(Sc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1 | {
"ESOL (logS)": -10.512509000000001,
"LogP": 5.276100000000003,
"Molecular Weight": 434.9300000000001,
"QED": 0.3084818665056834
} | C18H15ClN4O3S2 | ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1cccc([N+](=O)[O-])c1', ['14', '16']]] |
OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -0.15527100000000438,
"LogP": -5.438099999999993,
"Molecular Weight": 328.27000000000004,
"QED": 0.2456289017695694
} | C11H20O11 | ['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[13*]C1([13*])O[C@@H](O)[C@H](O)[C@@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*]C1([13*])O[C@@H](O)[C@H](O)[C@@H]1O', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]CO', '[13*]C1([13*])O[C@@H](O)[C@H](O)[C@@H]1O', ['8', '13']]] |
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