smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(NC(=O)c2cnc(Cl)c(Cl)c2)cc1 | {
"ESOL (logS)": -5.353026000000002,
"LogP": 3.9491200000000024,
"Molecular Weight": 281.142,
"QED": 0.8467334817433204
} | C13H10Cl2N2O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc(Cl)c(Cl)c1', ['6', '16']]] |
Cc1cccc(NC(=O)CCn2cc(Cl)cn2)n1 | {
"ESOL (logS)": -5.5405328,
"LogP": 2.26872,
"Molecular Weight": 264.716,
"QED": 0.9215287765584247
} | C12H13ClN4O | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cc(Cl)cn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']]] |
COc1ccc(CNC(=O)Cc2ccccc2)cc1OC | {
"ESOL (logS)": -7.3996276000000005,
"LogP": 2.5627000000000004,
"Molecular Weight": 285.343,
"QED": 0.8870469163402617
} | C17H19NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1c2ccccc2S(=O)(=O)n2c(COc3ccc(Cl)cc3)nnc21 | {
"ESOL (logS)": -5.716459,
"LogP": 2.828800000000001,
"Molecular Weight": 376.825,
"QED": 0.6991279043837857
} | C16H13ClN4O3S | ['[14*]c1nnc2n1S(=O)(=O)c1ccccc1N2C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnc2n1S(=O)(=O)c1ccccc1N2C', ['8', '14']]] |
COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccnc4)c(OC)cc23)c(Cl)cc1Cl | {
"ESOL (logS)": -11.023448600000004,
"LogP": 6.739480000000004,
"Molecular Weight": 477.3510000000002,
"QED": 0.331395384667762
} | C25H18Cl2N4O2 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1Cl', '[5*]N[5*]', '[7*]=Cc1cc2ncc(C#N)c([16*])c2cc1[16*]', '[7*]=Cc1cccnc1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1Cl', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc2ncc(C#N)c([16*])c2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1Cl', ['5', '16']], ['[5*]N[5*]', '[7*]=Cc1cc2ncc(C#N)c([16*])c2cc1[16*]', ['5', '16']], ['[7*]=Cc1cc2ncc(C#N)c([16*])c2cc1[16*]', '[7*]=Cc1cccnc1', ['7', '7']]... |
CC(C)(C(=O)NC(P(=O)(O)O)P(=O)(O)O)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | {
"ESOL (logS)": -8.809976800000001,
"LogP": 2.9415000000000004,
"Molecular Weight": 559.4890000000001,
"QED": 0.17160497461274227
} | C24H35NO10P2 | ['[1*]C(=O)C(C)(C)C([1*])=O', '[5*]NC(P(=O)(O)O)P(=O)(O)O', '[3*]O[3*]', '[15*][C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C'] | [['[1*]C(=O)C(C)(C)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C([1*])=O', '[5*]NC(P(=O)(O)O)P(=O)(O)O', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C', ['3', '15']]] |
COc1ccc(NC(=O)Cn2ncnc2-c2ccccc2Cl)cc1 | {
"ESOL (logS)": -7.3141272000000015,
"LogP": 3.245800000000002,
"Molecular Weight": 342.78600000000006,
"QED": 0.7724266441686242
} | C17H15ClN4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncnc1[14*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ncnc1[14*]', ['8', '9']], ['[9*]n1ncnc1[14*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
Nc1ccc2c(c1)N(C(=O)c1cc(F)ccc1F)CC2 | {
"ESOL (logS)": -3.8149110000000013,
"LogP": 2.749900000000001,
"Molecular Weight": 274.27000000000004,
"QED": 0.8126972350664734
} | C15H12F2N2O | ['[5*]N1CCc2ccc(N)cc21', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccc(N)cc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']]] |
CSCc1ccnc(N2CCN(CC(=O)NC3CC3)CC2)c1 | {
"ESOL (logS)": -6.7183404,
"LogP": 1.3451999999999997,
"Molecular Weight": 320.4620000000001,
"QED": 0.857190306859103
} | C16H24N4OS | ['[11*]SC', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[11*]SC', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
O=C(CCc1cccs1)N1CCCC(N2CCNC2=O)C1 | {
"ESOL (logS)": -5.5110448000000005,
"LogP": 1.6969,
"Molecular Weight": 307.419,
"QED": 0.9202569983243687
} | C15H21N3O2S | ['[1*]C(=O)CC[8*]', '[14*]c1cccs1', '[5*]N1CCCC([15*])C1', '[10*]N1CCNC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[10*]N1CCNC1=O', '[5*]N1CCCC([15*])C1', ['10', '15']]] |
C=C(C)C(O)CCC(=C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O | {
"ESOL (logS)": -9.232667400000002,
"LogP": 5.119520000000006,
"Molecular Weight": 342.47900000000004,
"QED": 0.6288745920885436
} | C22H30O3 | ['[15*][C@@H]1C=C(C)CC[C@H]1C(=C)CCC(O)C(=C)C', '[16*]c1c(O)cc(C)cc1O'] | [['[15*][C@@H]1C=C(C)CC[C@H]1C(=C)CCC(O)C(=C)C', '[16*]c1c(O)cc(C)cc1O', ['15', '16']]] |
O=S1(=O)CCCCN1Cc1ccc(Br)cc1 | {
"ESOL (logS)": -4.5701568,
"LogP": 2.3747000000000007,
"Molecular Weight": 304.209,
"QED": 0.8410286529472988
} | C11H14BrNO2S | ['[5*]N1CCCCS1(=O)=O', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[5*]N1CCCCS1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Nc1nc(SCc2csc(-c3ncccn3)n2)n[nH]1 | {
"ESOL (logS)": -4.949864,
"LogP": 1.5926999999999993,
"Molecular Weight": 291.365,
"QED": 0.7028585854888059
} | C10H9N7S2 | ['[14*]c1n[nH]c(N)n1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ncccn1', ['14', '14']]] |
CCc1ccc(NC(=O)CSc2ccc3nc(-c4ccc(OC)cc4)cn3n2)cc1 | {
"ESOL (logS)": -10.112639400000003,
"LogP": 4.698100000000004,
"Molecular Weight": 418.5220000000001,
"QED": 0.4407979922715332
} | C23H22N4O2S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cn2nc([14*])ccc2n1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1cn2nc([14*])ccc2n1', ['11', '14']], ['[14*]c1cn2nc([... |
O=C(CCCNC(=O)c1ccnc2ncccc12)Nc1ccccc1 | {
"ESOL (logS)": -7.7076048,
"LogP": 2.778500000000001,
"Molecular Weight": 334.3790000000001,
"QED": 0.6790156975666973
} | C19H18N4O2 | ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc2ncccc12', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccnc2ncccc12', ['6', '16']]] |
CCC[C@@H]1CCC(=O)[C@@H]([C@@H]2CCO[C@]3(CCSC3)C2)C1 | {
"ESOL (logS)": -6.266897200000002,
"LogP": 4.074200000000004,
"Molecular Weight": 296.47600000000006,
"QED": 0.7849180571037674
} | C17H28O2S | ['[8*]CCC', '[15*][C@@H]1CCC(=O)[C@@H]([C@@H]2CCO[C@]3(CCSC3)C2)C1'] | [['[8*]CCC', '[15*][C@@H]1CCC(=O)[C@@H]([C@@H]2CCO[C@]3(CCSC3)C2)C1', ['8', '15']]] |
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cccn4)cc[nH]c3=O)nc12 | {
"ESOL (logS)": -7.7150783999999994,
"LogP": 2.3718199999999996,
"Molecular Weight": 419.4890000000001,
"QED": 0.44333370015357165
} | C22H25N7O2 | ['[14*]c1nc2c(C)cc([16*])cc2[nH]1', '[5*]N1CCOCC1', '[16*]c1cc[nH]c(=O)c1[16*]', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cccn1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1nc2c(C)cc([16*])cc2[nH]1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1[16*]', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[14*]c1nc2c(C)cc([16*])cc2[nH]1', '[16*]c1cc[nH]c(=O)c1[16*]', ['14', '16']]] |
COc1ccc(CCn2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 | {
"ESOL (logS)": -10.312705000000001,
"LogP": 4.7142000000000035,
"Molecular Weight": 470.44500000000016,
"QED": 0.24597151693557906
} | C24H18N6O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[9*]n1c([14*])nc2nc3ccccc3nc21', '[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC[8*]', '[9*]n1c([14*])nc2nc3ccccc3nc21', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c([14*])nc2nc3ccccc3nc21', '[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1', ['14', '16']]] |
CC[NH2+][C@H](C1CCCC1)[C@H]1C[NH+]2CCN1CC2 | {
"ESOL (logS)": -3.2743794000000026,
"LogP": -1.2887999999999953,
"Molecular Weight": 239.40699999999995,
"QED": 0.6268852102327973
} | C14H29N3+2 | ['[4*]CC', '[5*][NH2+][5*]', '[4*]C([8*])[8*]', '[15*]C1CCCC1', '[13*][C@H]1C[NH+]2CCN1CC2'] | [['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[13*][C@H]1C[NH+]2CCN1CC2', ['8', '13']], ['[4*]C([8*])[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CC(C)c1ccc2c(c1)CCCN2Cc1n[nH]c(=O)[nH]1 | {
"ESOL (logS)": -4.788328399999999,
"LogP": 2.1742,
"Molecular Weight": 272.3519999999999,
"QED": 0.8997174483603044
} | C15H20N4O | ['[8*]C(C)C', '[5*]N1CCCc2cc([16*])ccc21', '[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1'] | [['[4*]C[8*]', '[5*]N1CCCc2cc([16*])ccc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']], ['[8*]C(C)C', '[5*]N1CCCc2cc([16*])ccc21', ['8', '16']]] |
CN(CC(O)C1CC1)C(=O)c1nn(-c2ccccc2F)c2c1CCC2 | {
"ESOL (logS)": -6.815182400000001,
"LogP": 2.343,
"Molecular Weight": 343.4020000000002,
"QED": 0.9065311605226615
} | C19H22FN3O2 | ['[5*]N([5*])C', '[4*]CC([8*])O', '[15*]C1CC1', '[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCC2', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCC2', ['6', '14']], ['[4*]CC([8*])O', '[15*]C1CC1', ['8', '15']], ['[9*]n1nc([14*])c2c1CCC2', '[16*]c1ccccc1F', ['9', '16']]] |
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O | {
"ESOL (logS)": -19.512063600000005,
"LogP": 0.8968000000000078,
"Molecular Weight": 745.6580000000001,
"QED": 0.08814092121421337
} | C32H46Cl2N6O10 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*... |
NCCc1c[nH]cn1.N[C@@H](COCc1ccccc1)Cc1c[nH]cn1 | {
"ESOL (logS)": -8.1757074,
"LogP": 1.4072000000000005,
"Molecular Weight": 342.44700000000006,
"QED": 0.49338283340630285
} | C18H26N6O | ['[8*]CCN', '[14*]c1c[nH]cn1', '[4*]C[C@H](N)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1c[nH]cn1'] | [['[3*]O[3*]', '[4*]C[C@H](N)C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[8*]CCN', '[14*]c1c[nH]cn1', ['8', '14']], ['[4*]C[C@H](N)C[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccnc(N2CCc3sccc3C2C)n1 | {
"ESOL (logS)": -4.292722000000001,
"LogP": 2.6704000000000008,
"Molecular Weight": 261.35,
"QED": 0.8327685277360626
} | C13H15N3OS | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCc2sccc2C1C'] | [['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCc2sccc2C1C', '[14*]c1ccnc([14*])n1', ['5', '14']]] |
CCc1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1 | {
"ESOL (logS)": -7.307486600000002,
"LogP": 3.150900000000002,
"Molecular Weight": 351.358,
"QED": 0.7138217144705189
} | C20H17NO5 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1'] | [['[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*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C1CCc2ccc(OCCCCN3CCc4ccccc4C3)cc2N1 | {
"ESOL (logS)": -8.575682400000002,
"LogP": 3.7886000000000024,
"Molecular Weight": 350.462,
"QED": 0.8061497890600284
} | C22H26N2O2 | ['[16*]c1ccc2c(c1)NC(=O)CC2', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCc2ccccc2C1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)NC(=O)CC2', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']]] |
CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1 | {
"ESOL (logS)": -6.995852600000002,
"LogP": 2.5166000000000013,
"Molecular Weight": 397.4830000000002,
"QED": 0.5926826246029581
} | C20H27N7O2 | ['[14*]c1ncnc(N)c1/C=N/OC', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc(N)c1/C=N/OC', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1noc(COCC(=O)OCC2CC=CCC2)n1 | {
"ESOL (logS)": -6.665336999999999,
"LogP": 1.79412,
"Molecular Weight": 266.29699999999997,
"QED": 0.5770003934717917
} | C13H18N2O4 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC=CCC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC=CCC1', ['8', '15']]] |
Cc1csc(SCC(=O)c2ccc3c(c2)OCCO3)n1 | {
"ESOL (logS)": -6.324418800000001,
"LogP": 3.1977200000000012,
"Molecular Weight": 307.3960000000001,
"QED": 0.6410782478914493
} | C14H13NO3S2 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
CN(CCNCc1nccc2c1[nH]c1ccccc12)CCNCc1nccc2c1[nH]c1ccccc12 | {
"ESOL (logS)": -12.478003200000003,
"LogP": 4.556800000000003,
"Molecular Weight": 477.61600000000027,
"QED": 0.21752612691205822
} | C29H31N7 | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccc2c1[nH]c1ccccc12', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccc2c1[nH]c1ccccc12'] | [['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccc2c1[nH]c1ccccc12', ['8', '14']], ['[4*]C[8*... |
COc1ccc(OC)c2c1C(=O)CC2CC(=O)N(C)C | {
"ESOL (logS)": -5.422207,
"LogP": 1.8521,
"Molecular Weight": 277.32,
"QED": 0.8425284995671591
} | C15H19NO4 | ['[3*]OC', '[1*]C(=O)CC1CC(=O)c2c([16*])ccc([16*])c21', '[3*]OC', '[5*]N(C)C'] | [['[1*]C(=O)CC1CC(=O)c2c([16*])ccc([16*])c21', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC1CC(=O)c2c([16*])ccc([16*])c21', ['3', '16']], ['[3*]OC', '[1*]C(=O)CC1CC(=O)c2c([16*])ccc([16*])c21', ['3', '16']]] |
COc1cc(CN(CC2CCCC2)C(CC(=O)O)c2ccc(C(F)(F)F)cc2)ccc1OCCN1C(=O)CCC1=O | {
"ESOL (logS)": -16.0064944,
"LogP": 5.450000000000005,
"Molecular Weight": 576.612,
"QED": 0.3169713076471049
} | C30H35F3N2O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCCC1', '[4*]C([8*])CC(=O)O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1C(=O)CCC1=O'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '... |
CC(C)Oc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1 | {
"ESOL (logS)": -10.924025200000003,
"LogP": 5.051000000000005,
"Molecular Weight": 481.5960000000002,
"QED": 0.4017184495692252
} | C30H31N3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', '[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['8', '10']], ['[8*]C[8*]', '[5*... |
CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C#N)c2)c1 | {
"ESOL (logS)": -11.668156200000006,
"LogP": 6.362260000000005,
"Molecular Weight": 521.6020000000003,
"QED": 0.29109835039709603
} | C29H23N5O3S | ['[8*]C(C)(C)C#N', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1nc2ccc([16*])c(C#N)c2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])c(C#N)c2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])c(C#N)c2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[... |
Cc1nnc(N2CCCC(C(=O)Nc3cc(F)ccc3F)C2)c2nn(-c3ccccc3)c(C)c12 | {
"ESOL (logS)": -8.081878000000003,
"LogP": 4.565640000000004,
"Molecular Weight": 462.50400000000025,
"QED": 0.4810731513189388
} | C25H24F2N6O | ['[9*]n1nc2c([14*])nnc(C)c2c1C', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[9*]n1nc2c([14*])nnc(C)c2c1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[9*]n1nc2c([14*])nnc(C)c2c1C', '[16*]c1ccccc1', ['9', '16']]] |
COc1c(CNC(=O)NC(c2ccccc2)C2CCC2)c(C)nn1C | {
"ESOL (logS)": -7.9461102000000015,
"LogP": 3.077720000000001,
"Molecular Weight": 342.44300000000015,
"QED": 0.8475783756994025
} | C19H26N4O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8... |
O=C(Nc1ccccc1-n1ccnc1)c1cnccn1 | {
"ESOL (logS)": -4.5149092,
"LogP": 1.9145999999999999,
"Molecular Weight": 265.276,
"QED": 0.7847956190238866
} | C14H11N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[9*]n1ccnc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CN(C(=O)CNC(=O)OCC(F)(F)F)C1Cc2ccccc2C1 | {
"ESOL (logS)": -5.7813382,
"LogP": 1.9007,
"Molecular Weight": 330.30600000000004,
"QED": 0.9172782052367664
} | C15H17F3N2O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(F)(F)F', '[15*]C1Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1Cc2ccccc2C1', ['5', '15']]] |
Cc1noc([C@H](OC(=O)c2cccn2C)c2ccccc2)n1 | {
"ESOL (logS)": -5.924986400000001,
"LogP": 2.6629200000000006,
"Molecular Weight": 297.314,
"QED": 0.6923540770344359
} | C16H15N3O3 | ['[14*]c1nc(C)no1', '[4*]C([8*])[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccn1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[4*]C([8*])[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)NS(=O)(=O)c1ccc(C(=O)NCCO)cc1 | {
"ESOL (logS)": -6.726221,
"LogP": 0.4855,
"Molecular Weight": 300.38,
"QED": 0.6825047499662843
} | C13H20N2O4S | ['[4*]C(C)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
COCCCOC1CCN(C(=O)Nc2cc(F)ccc2OC)CC1 | {
"ESOL (logS)": -8.617180000000001,
"LogP": 2.883700000000001,
"Molecular Weight": 340.39500000000015,
"QED": 0.7755596446398294
} | C17H25FN2O4 | ['[3*]OC', '[4*]CCC[4*]', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ... |
COc1ccc(C(NC(=O)Nc2ccn(C)n2)C(F)(F)F)cc1 | {
"ESOL (logS)": -6.2373168,
"LogP": 2.8538000000000014,
"Molecular Weight": 328.294,
"QED": 0.9067180997425611
} | C14H15F3N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C(F)(F)F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[4*]C([8*])C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)(O)CCSc1nnnn1Cc1cccs1 | {
"ESOL (logS)": -6.798022,
"LogP": 2.036,
"Molecular Weight": 284.41,
"QED": 0.8223857329212378
} | C11H16N4OS2 | ['[4*]CCC(C)(C)O', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[14*]c1cccs1'] | [['[4*]CCC(C)(C)O', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCc1noc(C)c1C(=O)NCC(c1ccc(C)cc1)N(C)C | {
"ESOL (logS)": -7.724105600000001,
"LogP": 2.886540000000001,
"Molecular Weight": 315.41700000000003,
"QED": 0.8902877956070413
} | C18H25N3O2 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1ccc(C)cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']], ['[4*]CC([4*])[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(CCl)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1 | {
"ESOL (logS)": -9.0970346,
"LogP": 3.741600000000001,
"Molecular Weight": 383.8430000000002,
"QED": 0.4627625128333967
} | C18H18ClN7O | ['[1*]C(=O)CCl', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1cc([1... |
NC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1 | {
"ESOL (logS)": -5.2514266,
"LogP": 2.2593000000000005,
"Molecular Weight": 338.3980000000001,
"QED": 0.8883418444172352
} | C18H24F2N2O2 | ['[5*]N1CCC(N)CC1', '[1*]C(=O)C([8*])([8*])O', '[16*]c1ccccc1', '[15*][C@@H]1CCC(F)(F)C1'] | [['[1*]C(=O)C([8*])([8*])O', '[5*]N1CCC(N)CC1', ['1', '5']], ['[1*]C(=O)C([8*])([8*])O', '[15*][C@@H]1CCC(F)(F)C1', ['8', '15']], ['[1*]C(=O)C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(C)s1 | {
"ESOL (logS)": -5.864481600000003,
"LogP": 4.287420000000004,
"Molecular Weight": 382.4850000000001,
"QED": 0.5991368250711628
} | C21H22N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[13*][C@@H]1Nc2ccccc2NC2=C1C(=O)[C@@H]([15*])[C@@H](C)C2', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[13*][C@@H]1Nc2ccccc2NC2=C1C(=O)[C@@H]([15*])[C@@H](C)C2', ['6', '15']], ['[13*][C@@H]1Nc2ccccc2NC2=C1C(=O)[C@@H]([15*])[C@@H](C)C2', '[14*]c1ccc(C)s1', ['13', '14']]] |
CCc1cc(Br)ccc1OC1CNC(C(=O)OC)C1 | {
"ESOL (logS)": -5.949971200000001,
"LogP": 2.2938,
"Molecular Weight": 328.20600000000013,
"QED": 0.8618545164101558
} | C14H18BrNO3 | ['[8*]CC', '[16*]c1ccc(Br)cc1[16*]', '[3*]O[3*]', '[13*]C1CC([15*])CN1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[13*]C1CC([15*])CN1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1CC([15*])CN1', ['6', '13']], ['[8*]CC', '[16*]c1ccc(Br)cc1[16*]', ['8', '16']]] |
Cc1cc(NC(=O)COC(=O)c2cccc(C#N)c2)no1 | {
"ESOL (logS)": -5.146231800000001,
"LogP": 1.6502,
"Molecular Weight": 285.259,
"QED": 0.8561004103917152
} | C14H11N3O4 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[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*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']]] |
O=C(Cn1cncn1)Nc1ccc(N2CCc3ccccc32)cc1 | {
"ESOL (logS)": -6.0290116000000005,
"LogP": 2.6110000000000007,
"Molecular Weight": 319.368,
"QED": 0.802751074253916
} | C18H17N5O | ['[1*]C(=O)C[8*]', '[9*]n1cncn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCc2ccccc21', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cncn1', ['8', '9']]] |
COC(=O)C1(NC(=O)CC(NC(C)=O)c2ccccc2)CCCCC1 | {
"ESOL (logS)": -7.446827400000002,
"LogP": 2.2460000000000004,
"Molecular Weight": 346.42700000000025,
"QED": 0.7738805222982524
} | C19H26N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[1*]C(=O)CC([4*])[8*]', ... |
CN1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)CC1 | {
"ESOL (logS)": -3.1361536,
"LogP": 1.7583999999999997,
"Molecular Weight": 318.7680000000001,
"QED": 0.7314113676029963
} | C14H15ClN6O | ['[5*]N1CCN(C)CC1', '[14*]c1nc(N)nc2c1oc1ncc(Cl)cc12'] | [['[5*]N1CCN(C)CC1', '[14*]c1nc(N)nc2c1oc1ncc(Cl)cc12', ['5', '14']]] |
Cc1noc(C)c1CNc1ccccc1SCC(N)=O | {
"ESOL (logS)": -7.1875234,
"LogP": 2.48094,
"Molecular Weight": 291.3760000000001,
"QED": 0.7990929841701849
} | C14H17N3O2S | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1cccc2ccccc12)N1CCC(N2CCCCC2)CC1 | {
"ESOL (logS)": -12.977619000000004,
"LogP": 7.2277000000000085,
"Molecular Weight": 591.6399999999999,
"QED": 0.2947729421744737
} | C32H35F6N3O | ['[1*]C(=O)C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1cccc2ccccc12', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8'... |
COc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 | {
"ESOL (logS)": -6.5732040000000005,
"LogP": 4.431000000000003,
"Molecular Weight": 320.27,
"QED": 0.7160456524772544
} | C16H11F3N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Clc1ccc(C2=NO[C@H](C[NH+]3CC[C@H](N4CCCC4)C3)C2)cc1 | {
"ESOL (logS)": -5.611380200000001,
"LogP": 1.585999999999999,
"Molecular Weight": 334.87100000000015,
"QED": 0.9057163060536342
} | C18H25ClN3O+ | ['[13*][C@@H]1CC(c2ccc(Cl)cc2)=NO1', '[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])C1', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])C1', ['4', '5']], ['[5*]N1CCCC1', '[5*][NH+]1CC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[13*][C@@H]1CC(c2ccc(Cl)cc2)=NO1', ['8', '13']]] |
CNC(=O)c1ccc(NC(=O)C(C)Oc2c(C)cccc2C)cc1 | {
"ESOL (logS)": -7.1671504000000015,
"LogP": 3.069040000000002,
"Molecular Weight": 326.396,
"QED": 0.8871528607317265
} | C19H22N2O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(Br)ccc1OCCn1cncn1 | {
"ESOL (logS)": -5.814926799999999,
"LogP": 2.428019999999999,
"Molecular Weight": 282.141,
"QED": 0.8642798909074032
} | C11H12BrN3O | ['[16*]c1ccc(Br)cc1C', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cncn1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1C', ['3', '16']], ['[4*]CC[8*]', '[9*]n1cncn1', ['8', '9']]] |
COc1cc2nc(C3CC3)n(NC(=O)c3ccc(Cl)cc3)c(=O)c2cc1OC | {
"ESOL (logS)": -7.653862800000002,
"LogP": 3.328400000000001,
"Molecular Weight": 399.8340000000002,
"QED": 0.7111676894084137
} | C20H18ClN3O4 | ['[3*]OC', '[6*]C(=O)Nn1c([14*])nc2cc([16*])c([16*])cc2c1=O', '[15*]C1CC1', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[3*]OC', '[6*]C(=O)Nn1c([14*])nc2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[3*]OC', '[6*]C(=O)Nn1c([14*])nc2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[6*]C(=O)Nn1c([14*])nc2cc([16*])c([16*])cc2c1=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[6*]C(=O)Nn1c([14*])nc2cc([16*])c([16*])cc2c1=O', '[15*]C1CC1', ['14', '15']]] |
CN1CC(NC(=O)c2ccc(O)c(Cl)c2)CCC1=O | {
"ESOL (logS)": -3.6225133999999994,
"LogP": 1.3961999999999997,
"Molecular Weight": 282.727,
"QED": 0.8612850107644596
} | C13H15ClN2O3 | ['[15*]C1CCC(=O)N(C)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(=O)N(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']]] |
Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(C)nc3C)ncn2)n1 | {
"ESOL (logS)": -7.3055734,
"LogP": 2.1943799999999998,
"Molecular Weight": 371.4700000000001,
"QED": 0.6448049708484037
} | C17H21N7OS | ['[9*]n1nc(C)cc1C', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc(C)nc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[9*]n1nc(C)cc1C', '[14*]c1cc([14*])ncn1', ['9', '14']]] |
COC(=O)c1cccc(CC(=O)N(C)c2ncccc2OC)c1 | {
"ESOL (logS)": -6.4707632,
"LogP": 2.0823,
"Molecular Weight": 314.34100000000007,
"QED": 0.790433900653242
} | C17H18N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[14*]c1ncccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cccc2c(CC(=O)NCc3ccnc(OC(C)(C)C)c3)c[nH]c12 | {
"ESOL (logS)": -7.850727600000002,
"LogP": 3.9075200000000025,
"Molecular Weight": 351.4500000000001,
"QED": 0.7323046202999192
} | C21H25N3O2 | ['[16*]c1c[nH]c2c(C)cccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2c(C)cccc12', ['8', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
Cc1ccc(C2CN(C(=O)Cc3cccc(OCC#N)c3)CCO2)o1 | {
"ESOL (logS)": -6.979139800000001,
"LogP": 2.633000000000001,
"Molecular Weight": 340.37900000000013,
"QED": 0.8362084318775483
} | C19H20N2O4 | ['[14*]c1ccc(C)o1', '[5*]N1CCOC([13*])C1', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#N'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[14*]c1ccc(C)o1', ['13', '14']]] |
Cc1nc(NC(=O)N2CC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1 | {
"ESOL (logS)": -5.301151600000001,
"LogP": 2.2975200000000005,
"Molecular Weight": 374.4700000000001,
"QED": 0.8554216589854065
} | C17H22N6O2S | ['[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC[C@H]1[13*]', '[6*]C(N)=O', '[14*]c1ccnc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@H]1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CC[C@H]1[13*]', ['6', '13']], ['[8*]C(C)(C)C', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[14*]c1nc(C)c([14*])s1', '[14*]c1ccnc([14*])n1', ['14', '1... |
N#Cc1ccsc1NC(=O)CCSc1ccc(N)cc1 | {
"ESOL (logS)": -7.052568800000001,
"LogP": 3.3228800000000005,
"Molecular Weight": 303.41200000000003,
"QED": 0.6557414148156694
} | C14H13N3OS2 | ['[14*]c1sccc1C#N', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[16*]c1ccc(N)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccc(N)cc1', ['11', '16']]] |
CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1/C=C/c1ccccc1 | {
"ESOL (logS)": -10.192872000000005,
"LogP": 4.730700000000004,
"Molecular Weight": 417.50500000000017,
"QED": 0.6600087642275622
} | C26H27NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(c2ccccc2)=C(C([1*])=O)C1C=[7*]', '[3*]O[3*]', '[4*]CC', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C1=C(C)NC(c2ccccc2)=C(C([1*])=O)C1C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=C(C)NC(c2ccccc2)=C(C([1*])=O)C1C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(c2ccccc2)=C(C([1*])=O)C1C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
Nc1cccc2c(OCc3ccccn3)cccc12 | {
"ESOL (logS)": -5.487346200000002,
"LogP": 3.3960000000000026,
"Molecular Weight": 250.30100000000004,
"QED": 0.7246589493047536
} | C16H14N2O | ['[16*]c1cccc2c(N)cccc12', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c(N)cccc12', ['3', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
C=CCn1c(C)nnc1SC1CCN(c2ccccc2)C1=O | {
"ESOL (logS)": -6.841542400000001,
"LogP": 2.6701200000000007,
"Molecular Weight": 314.41400000000004,
"QED": 0.7962762026339102
} | C16H18N4OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1'] | [['[8*]CC=C', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1', ['10', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']], ['[11*]S[11*]', '[10*]N1CCC([15*])C1=O', ['11', '15']]] |
O=C(NC1CCC(O)CC1)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -4.1926549999999985,
"LogP": 1.3005999999999998,
"Molecular Weight": 286.335,
"QED": 0.8910010109136759
} | C15H18N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -7.808581600000003,
"LogP": 3.989100000000003,
"Molecular Weight": 487.65300000000025,
"QED": 0.40937700446383374
} | C21H17N3O3S4 | ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', '[14*]c1cccs1', '[15*]C1CCS(=O)(=O)C1'] | [['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cn([9*])nc1[14*]', ['7', '7']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[7*]=C1SC(=S)N([10*])C1=O', '[15*]C1CCS(=O)(=O)C1', ['10', '15']], ['[7*]=Cc1cn([9*])nc1[14*]', '[14*]c1cccs1', ['14', '14']]] |
O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1 | {
"ESOL (logS)": -4.344264200000001,
"LogP": 3.2108000000000017,
"Molecular Weight": 302.17099999999994,
"QED": 0.8608519827612326
} | C15H12BrNO | ['O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1'] | [] |
CCCCCCCCCCCCCCCCCCNS(=O)(=O)NCCC | {
"ESOL (logS)": -21.369800600000005,
"LogP": 6.081900000000005,
"Molecular Weight": 390.678,
"QED": 0.23322946710723436
} | C21H46N2O2S | ['[4*]CCCCCCCCCCCCCCCCCC', '[5*]NS(=O)(=O)N[5*]', '[4*]CCC'] | [['[4*]CCCCCCCCCCCCCCCCCC', '[5*]NS(=O)(=O)N[5*]', ['4', '5']], ['[4*]CCC', '[5*]NS(=O)(=O)N[5*]', ['4', '5']]] |
CCc1c(C)sc2nc(-c3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c12 | {
"ESOL (logS)": -5.131496,
"LogP": 2.1698199999999996,
"Molecular Weight": 349.43700000000007,
"QED": 0.7555186371253898
} | C15H15N3O3S2 | ['[8*]CC', '[14*]c1nc2sc(C)c([16*])c2c(=O)[nH]1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[8*]CC', '[14*]c1nc2sc(C)c([16*])c2c(=O)[nH]1', ['8', '16']], ['[14*]c1nc2sc(C)c([16*])c2c(=O)[nH]1', '[16*]c1ccc(S(N)(=O)=O)cc1', ['14', '16']]] |
CCCNc1cc(C)ccc1C(=O)NCc1nc(C)cs1 | {
"ESOL (logS)": -7.977731400000001,
"LogP": 3.511840000000002,
"Molecular Weight": 303.431,
"QED": 0.8583399731660581
} | C16H21N3OS | ['[4*]CCC', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
CC(C)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)CCCCC(=O)O)C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)CCCCC(=O)O)C(=O)O | {
"ESOL (logS)": -22.139187200000006,
"LogP": 1.078200000000006,
"Molecular Weight": 694.8260000000002,
"QED": 0.04911014966569984
} | C28H46N4O12S2 | ['[4*][C@@H](C(=O)O)C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]SS[11*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', '[1*]C(=O)CCCCC(=O)O', '[5*]N[5*]', '[4*][C@@H](C(=O)O)C(C)C', '[5*]N[5*]', '[1*]C(=O)CCCCC(=O)O'] | [['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['4', '... |
COc1ccccc1Oc1ccc(NC(=O)c2csnn2)cc1F | {
"ESOL (logS)": -7.569353000000002,
"LogP": 3.730400000000002,
"Molecular Weight": 345.355,
"QED": 0.7626199296253436
} | C16H12FN3O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']]] |
C=C1C[C@@](OC)([C@H](OC)C(=O)N[C@H]2OCO[C@H]3C2O[C@H](C[C@@H](COC)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C | {
"ESOL (logS)": -11.910069000000004,
"LogP": 2.020500000000003,
"Molecular Weight": 545.6700000000003,
"QED": 0.3871380957130857
} | C27H47NO10 | ['[13*]C1([13*])CC(=C)[C@@H](C)[C@@H](C)O1', '[3*]OC', '[1*]C(=O)[C@@H]([4*])[8*]', '[3*]OC', '[5*]N[5*]', '[13*][C@H]1OCO[C@H]2C1O[C@H]([13*])C(C)(C)[C@@H]2[15*]', '[4*]C[C@@H]([4*])C[8*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*]C1([13*])CC(=C)[C@@H](C)[C@@H](C)O1', ['3', '4']], ['[3*]OC', '[1*]C(=O)[C@@H]([4*])[8*]', ['3', '4']], ['[3*]OC', '[4*]C[C@@H]([4*])C[8*]', ['3', '4']], ['[3*]OC', '[4*]C[C@@H]([4*])C[8*]', ['3', '4']], ['[3*]OC', '[13*][C@H]1OCO[C@H]2C1O[C@H]([... |
COc1ccc(CNCCNCc2ccc(OC)c(OC)c2)cc1OC | {
"ESOL (logS)": -11.325066800000002,
"LogP": 2.6004000000000005,
"Molecular Weight": 360.4540000000001,
"QED": 0.6008797024708811
} | C20H28N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]',... |
CC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21 | {
"ESOL (logS)": -9.644368200000002,
"LogP": 3.3175000000000026,
"Molecular Weight": 472.6360000000002,
"QED": 0.49332798613256273
} | C23H28N4O3S2 | ['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc21', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
O=C(Cn1nc(C(F)F)c2c1CCC2)NC1CCCC1 | {
"ESOL (logS)": -5.7845624,
"LogP": 2.3682,
"Molecular Weight": 283.322,
"QED": 0.9218326071811611
} | C14H19F2N3O | ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2c1CCC2', '[8*]C(F)F', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2c1CCC2', ['8', '9']], ['[8*]C(F)F', '[9*]n1nc([14*])c2c1CCC2', ['8', '14']]] |
Cc1nc(C(C)NC(=O)N2CCCCCC2)cs1 | {
"ESOL (logS)": -4.665683200000001,
"LogP": 3.0981200000000015,
"Molecular Weight": 267.3979999999999,
"QED": 0.894606586070543
} | C13H21N3OS | ['[14*]c1csc(C)n1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1csc(C)n1', ['8', '14']]] |
N#Cc1c2c(cn(-c3ccccc3Cl)c1=O)CCCC2 | {
"ESOL (logS)": -4.1894946000000015,
"LogP": 3.241380000000002,
"Molecular Weight": 284.74600000000004,
"QED": 0.8068656872131313
} | C16H13ClN2O | ['[9*]n1cc2c(c(C#N)c1=O)CCCC2', '[16*]c1ccccc1Cl'] | [['[9*]n1cc2c(c(C#N)c1=O)CCCC2', '[16*]c1ccccc1Cl', ['9', '16']]] |
CN1C(=O)Cc2cc(-c3nc4scc(N)n4n3)ccc21 | {
"ESOL (logS)": -2.8691654,
"LogP": 1.5588999999999997,
"Molecular Weight": 285.332,
"QED": 0.735816223853279
} | C13H11N5OS | ['[16*]c1ccc2c(c1)CC(=O)N2C', '[14*]c1nc2scc(N)n2n1'] | [['[14*]c1nc2scc(N)n2n1', '[16*]c1ccc2c(c1)CC(=O)N2C', ['14', '16']]] |
CC(C)C1C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C(=S)N1CC[S+]([O-])c1ccccc1 | {
"ESOL (logS)": -9.649490400000001,
"LogP": 4.148000000000003,
"Molecular Weight": 476.49200000000013,
"QED": 0.20672158880402333
} | C20H17F5N2O2S2 | ['[8*]C(C)C', '[5*]N1C(=S)N([10*])C(=O)C1[13*]', '[16*]c1c(F)c(F)c(F)c(F)c1F', '[4*]CC[S+]([O-])c1ccccc1'] | [['[4*]CC[S+]([O-])c1ccccc1', '[5*]N1C(=S)N([10*])C(=O)C1[13*]', ['4', '5']], ['[8*]C(C)C', '[5*]N1C(=S)N([10*])C(=O)C1[13*]', ['8', '13']], ['[5*]N1C(=S)N([10*])C(=O)C1[13*]', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['10', '16']]] |
Cc1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1 | {
"ESOL (logS)": -6.378852400000001,
"LogP": 3.1304200000000018,
"Molecular Weight": 312.3690000000001,
"QED": 0.9116322399610834
} | C18H20N2O3 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
COC(CNC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1 | {
"ESOL (logS)": -7.1455703999999995,
"LogP": 1.8431999999999997,
"Molecular Weight": 349.41200000000003,
"QED": 0.7387683692328166
} | C16H19N3O4S | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)CC(=O)Nc1sc2c(c1C(=O)c1ccccc1C)CCC2 | {
"ESOL (logS)": -9.542819200000002,
"LogP": 4.0565200000000035,
"Molecular Weight": 370.51800000000014,
"QED": 0.7480107627013245
} | C21H26N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', '[6*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[6*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']], ['[6*]C([6*])=O', '[1... |
CCOC[C@@H]1CCCN(C(=O)c2ccc(C)c(F)c2)C1 | {
"ESOL (logS)": -6.304377600000001,
"LogP": 3.022820000000002,
"Molecular Weight": 279.355,
"QED": 0.8475915465324385
} | C16H22FNO2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['8', '15']]] |
CN(C)C(=O)COc1ccc(NC(=O)CCn2cncn2)cc1 | {
"ESOL (logS)": -7.013120799999999,
"LogP": 0.7738999999999989,
"Molecular Weight": 317.349,
"QED": 0.8146755397096749
} | C15H19N5O3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cncn1', ['8', '9']]] |
CCC(=O)Nc1ccc2c(c1)nc(CCNC(=O)C1CCCC1)n2C | {
"ESOL (logS)": -7.752687600000002,
"LogP": 2.7707000000000015,
"Molecular Weight": 342.44300000000015,
"QED": 0.8473896506524665
} | C19H26N4O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1nc2cc([16*])ccc2n1C', ['8', '14']]] |
O=C(NCc1ccc(Cl)cc1)NCc1cc2ccccn2n1 | {
"ESOL (logS)": -6.303484200000001,
"LogP": 2.9871000000000008,
"Molecular Weight": 314.776,
"QED": 0.7775172619593201
} | C16H15ClN4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2ccccn2n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2ccccn2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(NCc1ncc[nH]1)Nc1cc(F)ccc1Br | {
"ESOL (logS)": -5.330196,
"LogP": 2.633,
"Molecular Weight": 313.13,
"QED": 0.815103807354101
} | C11H10BrFN4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc[nH]1', '[5*]N[5*]', '[16*]c1cc(F)ccc1Br'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1Br', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncc[nH]1', ['8', '14']]] |
O=C(CCc1ccc(F)c(F)c1)Nc1ccncc1 | {
"ESOL (logS)": -6.0745988,
"LogP": 2.9311000000000007,
"Molecular Weight": 262.259,
"QED": 0.9200530575191554
} | C14H12F2N2O | ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
N#CCOc1cccc(CC(=O)N(CC2CCCO2)C2CCCC2)c1 | {
"ESOL (logS)": -8.820580200000002,
"LogP": 3.0816800000000013,
"Molecular Weight": 342.4390000000001,
"QED": 0.763806085875839
} | C20H26N2O3 | ['[4*]CC#N', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*]... |
Cc1ccc(OCC(=O)NNC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1C | {
"ESOL (logS)": -7.6532182,
"LogP": 2.4362399999999997,
"Molecular Weight": 360.3850000000001,
"QED": 0.7760353674688751
} | C19H21FN2O4 | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[4*]CC(=O)NNC(=O)[C@H]([4*])C', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC(=O)NNC(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)NNC(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']]] |
O=C([O-])[C@@H]([NH2+]CC1CC1)c1cccc(C2CC2)c1 | {
"ESOL (logS)": -5.809888399999999,
"LogP": 0.32840000000000025,
"Molecular Weight": 245.32199999999997,
"QED": 0.7848746088331933
} | C15H19NO2 | ['[4*][C@@H]([8*])C(=O)[O-]', '[5*][NH2+][5*]', '[4*]C[8*]', '[15*]C1CC1', '[16*]c1cccc([16*])c1', '[15*]C1CC1'] | [['[4*][C@@H]([8*])C(=O)[O-]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*][C@@H]([8*])C(=O)[O-]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[15*]C1CC1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
O=c1c2ccccc2nc2n1CCN(Cc1c(F)cccc1F)CC2 | {
"ESOL (logS)": -4.894228200000001,
"LogP": 2.7330000000000005,
"Molecular Weight": 341.36100000000005,
"QED": 0.7193447385403684
} | C19H17F2N3O | ['[5*]N1CCc2nc3ccccc3c(=O)n2CC1', '[4*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[4*]C[8*]', '[5*]N1CCc2nc3ccccc3c(=O)n2CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
COc1cc(CNc2ccc3nnc(C4CC4)n3n2)c2ccccc2n1 | {
"ESOL (logS)": -7.157120800000001,
"LogP": 3.170600000000001,
"Molecular Weight": 346.39400000000006,
"QED": 0.597995389123913
} | C19H18N6O | ['[3*]OC', '[14*]c1cc([16*])c2ccccc2n1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc2nnc([14*])n2n1', '[15*]C1CC1'] | [['[3*]OC', '[14*]c1cc([16*])c2ccccc2n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnc([14*])n2n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])c2ccccc2n1', ['8', '16']], ['[14*]c1ccc2nnc([14*])n2n1', '[15*]C1CC1', ['14', '15']]] |
N=C1S/C(=C\c2c[nH]nc2-c2ccc(N3CCOCC3)cc2)C(=O)N1c1nccs1 | {
"ESOL (logS)": -7.016981700000001,
"LogP": 3.4254700000000016,
"Molecular Weight": 438.5380000000002,
"QED": 0.605888602717988
} | C20H18N6O2S2 | ['[7*]=C1SC(=N)N([10*])C1=O', '[7*]=Cc1c[nH]nc1[14*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1', '[14*]c1nccs1'] | [['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[7*]=C1SC(=N)N([10*])C1=O', '[7*]=Cc1c[nH]nc1[14*]', ['7', '7']], ['[7*]=C1SC(=N)N([10*])C1=O', '[14*]c1nccs1', ['10', '14']], ['[7*]=Cc1c[nH]nc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
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