smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(C)c1cccc(C(=O)Nc2ccccc2O)c1 | {
"ESOL (logS)": -5.026706,
"LogP": 2.7105000000000006,
"Molecular Weight": 256.305,
"QED": 0.8301290771873485
} | C15H16N2O2 | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1cc(C(=O)N2CCCC2)c2c(-c3ccccc3)noc2n1 | {
"ESOL (logS)": -5.125147200000001,
"LogP": 3.4342200000000016,
"Molecular Weight": 307.35300000000007,
"QED": 0.7274780711322316
} | C18H17N3O2 | ['[14*]c1noc2nc(C)cc([16*])c12', '[1*]C([6*])=O', '[5*]N1CCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1noc2nc(C)cc([16*])c12', ['6', '16']], ['[14*]c1noc2nc(C)cc([16*])c12', '[16*]c1ccccc1', ['14', '16']]] |
COCCN=C1OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]5[C@H]4[C@@]12Cc1ccccc1)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]1[C@H]3C | {
"ESOL (logS)": -11.490601800000002,
"LogP": 4.199200000000004,
"Molecular Weight": 712.7590000000001,
"QED": 0.26224504378894775
} | C41H36N4O8 | ['[3*]OC', '[4*]CCN=C1OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N([10*])C(=O)[C@H]5[C@H]4[C@@]12[15*])[C@H]1C(=O)N([10*])C(=O)[C@H]1[C@H]3C', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CCN=C1OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N([10*])C(=O)[C@H]5[C@H]4[C@@]12[15*])[C@H]1C(=O)N([10*])C(=O)[C@H]1[C@H]3C', ['3', '4']], ['[8*]C[8*]', '[4*]CCN=C1OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N([10*])C(=O)[C@H]5[C@H]4[C@@]12[15*])[C@H]1C(=O)N([10*])C(=O)[C@H]1[C@H]3C', ['8', '13']], ['[8*]C[8*]', '... |
CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 | {
"ESOL (logS)": -15.888130400000003,
"LogP": 5.055700000000004,
"Molecular Weight": 597.5870000000002,
"QED": 0.26991890305538097
} | C32H38Cl2N4O3 | ['[5*]N(C)C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@H]([15*])C1', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]'... |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OC(C)OC(C)=O)CC3)cc21 | {
"ESOL (logS)": -7.0091290000000015,
"LogP": 2.0264000000000006,
"Molecular Weight": 449.43500000000023,
"QED": 0.5441889245873577
} | C21H24FN3O7 | ['[8*]CC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C([4*])C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C([4*])C', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', ... |
CCCCN(CCCC)CC(O)c1cc2ccccc2c2cc(C(F)(F)F)ccc12 | {
"ESOL (logS)": -13.267455000000005,
"LogP": 6.947400000000007,
"Molecular Weight": 417.5150000000001,
"QED": 0.38096827672391753
} | C25H30F3NO | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CC([8*])O', '[16*]c1ccc2c([16*])cc3ccccc3c2c1', '[8*]C(F)(F)F'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc2c([16*])cc3ccccc3c2c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2c([16*])cc3ccccc3c2c1', ['8', '16']]] |
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cn2)c1 | {
"ESOL (logS)": -8.1319336,
"LogP": 3.017800000000001,
"Molecular Weight": 367.858,
"QED": 0.8506201795247195
} | C16H18ClN3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(N)cc1Oc1ccnc(C(N)=O)c1 | {
"ESOL (logS)": -4.930510999999999,
"LogP": 1.5635999999999999,
"Molecular Weight": 259.265,
"QED": 0.8113767431381439
} | C13H13N3O3 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[6*]C(N)=O', '[14*]c1cc([16*])ccn1', ['6', '14']]] |
Cc1ccc2ncc(C(=O)Nc3cccnc3-n3ccnc3C)n2c1 | {
"ESOL (logS)": -5.412683600000001,
"LogP": 2.7841400000000007,
"Molecular Weight": 332.3670000000001,
"QED": 0.6256840376045929
} | C18H16N6O | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1ccnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[9*]n1ccnc1C', '[14*]c1ncccc1[16*]', ['9', '14']]] |
CCC(C)C(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1 | {
"ESOL (logS)": -7.1954766,
"LogP": 1.7457999999999998,
"Molecular Weight": 335.42300000000006,
"QED": 0.8615967683288412
} | C18H26FN3O2 | ['[1*]C(=O)C(C)CC', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)C(C)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
Brc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1 | {
"ESOL (logS)": -8.375931600000003,
"LogP": 5.264600000000004,
"Molecular Weight": 396.32800000000003,
"QED": 0.6493145429204292
} | C22H22BrNO | ['[16*]c1ccc(Br)cc1', '[15*][C@H]1CCNC[C@@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CCNC[C@@H]1[15*]', ['3', '15']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']], ['[15*][C@H]1CCNC[C@@H]1[15*]', '[16*]c1ccc(Br)cc1', ['15', '16']]] |
C=CCN(Cc1cccs1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -6.5146156,
"LogP": 0.71,
"Molecular Weight": 373.4380000000001,
"QED": 0.5960846301534383
} | C17H19N5O3S | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CN(C)CCCOC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1 | {
"ESOL (logS)": -9.104264200000001,
"LogP": 3.433200000000001,
"Molecular Weight": 384.41100000000006,
"QED": 0.48134519901469647
} | C20H21FN4O3 | ['[5*]N(C)C', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[6*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['5', '14']], ['[6*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2[nH]1', ['6', '16']], ['[6*]C([6*])=O', '[16*... |
CC(c1ccc(C(F)(F)F)cc1)N1CCOC(C(N)=O)C1 | {
"ESOL (logS)": -4.9003102,
"LogP": 1.9524999999999997,
"Molecular Weight": 302.29600000000005,
"QED": 0.9282969352650856
} | C14H17F3N2O2 | ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N1CCOC([13*])C1', '[6*]C(N)=O'] | [['[4*]C([8*])C', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NC(=O)CCCNC(=O)Nc1cc(F)ccc1F | {
"ESOL (logS)": -5.656522,
"LogP": 1.3517999999999994,
"Molecular Weight": 257.24,
"QED": 0.6955280706548918
} | C11H13F2N3O2 | ['[4*]CCCC(N)=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']]] |
Cc1ncc([N+](=O)[O-])n1CC[N+](C)([O-])CCCCn1ccnc1[N+](=O)[O-] | {
"ESOL (logS)": -9.950077799999999,
"LogP": 1.6292199999999997,
"Molecular Weight": 367.366,
"QED": 0.26831803568387314
} | C14H21N7O5 | ['[9*]n1c([N+](=O)[O-])cnc1C', '[8*]CCCC[N+](C)([O-])CC[8*]', '[9*]n1ccnc1[N+](=O)[O-]'] | [['[8*]CCCC[N+](C)([O-])CC[8*]', '[9*]n1c([N+](=O)[O-])cnc1C', ['8', '9']], ['[8*]CCCC[N+](C)([O-])CC[8*]', '[9*]n1ccnc1[N+](=O)[O-]', ['8', '9']]] |
CCOC(=O)C(C)Sc1nnc2c(n1)[nH]c1ccccc12 | {
"ESOL (logS)": -5.8189998,
"LogP": 2.5498000000000003,
"Molecular Weight": 302.35900000000004,
"QED": 0.5890201819529587
} | C14H14N4O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc2c(n1)[nH]c1ccccc12'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2c(n1)[nH]c1ccccc12', ['11', '14']]] |
CC(C)c1cc(CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)on1 | {
"ESOL (logS)": -6.718278000000001,
"LogP": 2.2949,
"Molecular Weight": 343.30500000000006,
"QED": 0.9036245188706871
} | C15H16F3N3O3 | ['[8*]C(C)C', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])ccc1=O', ['8', '16']]] |
Cc1cccc(-c2ncccc2CNC(=O)c2cccs2)c1 | {
"ESOL (logS)": -6.998684800000001,
"LogP": 4.048520000000003,
"Molecular Weight": 308.406,
"QED": 0.789831863631725
} | C18H16N2OS | ['[16*]c1cccc(C)c1', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[14*]c1ncccc1[16*]', '[16*]c1cccc(C)c1', ['14', '16']]] |
C[C@@H]1NCCn2cc(-c3nc4c(cc3F)C(=O)C(C(=O)O)CN4C3CC3)cc21 | {
"ESOL (logS)": -5.313507200000001,
"LogP": 2.2193000000000005,
"Molecular Weight": 384.4110000000002,
"QED": 0.7893987190997694
} | C20H21FN4O3 | ['[16*]c1cc2n(c1)CCN[C@H]2C', '[5*]N1CC([15*])C(=O)c2cc(F)c([14*])nc21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[5*]N1CC([15*])C(=O)c2cc(F)c([14*])nc21', '[15*]C1CC1', ['5', '15']], ['[6*]C(=O)O', '[5*]N1CC([15*])C(=O)c2cc(F)c([14*])nc21', ['6', '15']], ['[5*]N1CC([15*])C(=O)c2cc(F)c([14*])nc21', '[16*]c1cc2n(c1)CCN[C@H]2C', ['14', '16']]] |
C(=C/c1ccc(OCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-] | {
"ESOL (logS)": -20.407914000000005,
"LogP": 6.9646000000000114,
"Molecular Weight": 710.6800000000001,
"QED": 0.04660538890092187
} | C41H44IOP | ['[7*]=Cc1ccccc1', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[I-]'] | [['[3*]O[3*]', '[4*]CCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
COc1ccc2c(c1OC)CCNC2Cc1ccccc1O | {
"ESOL (logS)": -6.048601000000001,
"LogP": 2.838900000000001,
"Molecular Weight": 299.37,
"QED": 0.9112786423593299
} | C18H21NO3 | ['[3*]OC', '[8*]CC1NCCc2c1ccc([16*])c2[16*]', '[3*]OC', '[16*]c1ccccc1O'] | [['[3*]OC', '[8*]CC1NCCc2c1ccc([16*])c2[16*]', ['3', '16']], ['[3*]OC', '[8*]CC1NCCc2c1ccc([16*])c2[16*]', ['3', '16']], ['[8*]CC1NCCc2c1ccc([16*])c2[16*]', '[16*]c1ccccc1O', ['8', '16']]] |
CC(C)(C)n1nc(-c2ccc(-n3ccnc3)cc2)c2c1CCNC2 | {
"ESOL (logS)": -4.892848600000002,
"LogP": 3.1365000000000016,
"Molecular Weight": 321.42800000000017,
"QED": 0.7886562080983887
} | C19H23N5 | ['[8*]C(C)(C)C', '[9*]n1nc([14*])c2c1CCNC2', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[8*]C(C)(C)C', '[9*]n1nc([14*])c2c1CCNC2', ['8', '9']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1nc([14*])c2c1CCNC2', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Nn1c(=S)[nH]c2ccc(F)cc2c1=O | {
"ESOL (logS)": -1.3281238999999998,
"LogP": 0.9119900000000001,
"Molecular Weight": 211.22099999999998,
"QED": 0.502630202900373
} | C8H6FN3OS | ['Nn1c(=S)[nH]c2ccc(F)cc2c1=O'] | [] |
COc1cc(Oc2ccccc2CNc2nc(N)n[nH]2)cc(OC)c1OC | {
"ESOL (logS)": -9.1114344,
"LogP": 2.817100000000001,
"Molecular Weight": 371.3970000000001,
"QED": 0.5533682152777483
} | C18H21N5O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc(N)n[nH]1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', ... |
CCc1nn2c(nc(O)c3cccnc32)c1C#N | {
"ESOL (logS)": -2.4940990000000003,
"LogP": 1.4171799999999999,
"Molecular Weight": 239.238,
"QED": 0.6934116931513855
} | C12H9N5O | ['[8*]CC', '[14*]c1nn2c(nc(O)c3cccnc32)c1C#N'] | [['[8*]CC', '[14*]c1nn2c(nc(O)c3cccnc32)c1C#N', ['8', '14']]] |
COCC(C)N/C(=N\O)c1ccc(C)nc1Oc1ccc(OC)cc1 | {
"ESOL (logS)": -8.492742400000001,
"LogP": 2.951220000000001,
"Molecular Weight": 345.3990000000001,
"QED": 0.3472796893212338
} | C18H23N3O4 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', ['4', '5']]] |
CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N[S+]([O-])c3ccccc3C(=O)OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1 | {
"ESOL (logS)": -17.406625400000003,
"LogP": 5.7038200000000066,
"Molecular Weight": 699.8739999999999,
"QED": 0.12621327778136046
} | C38H45N5O6S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[S+]([O-])c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]OC', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[S+]([O-])c1ccccc1[16*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]... |
CC(C)(C)c1ccc(C(C#N)NC(=O)c2ccnc(F)c2)cc1 | {
"ESOL (logS)": -5.939546400000001,
"LogP": 3.512880000000002,
"Molecular Weight": 311.36,
"QED": 0.8820893182907225
} | C18H18FN3O | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccnc(F)c1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nc(C)n(CCNC(=O)c2cn3ccsc3n2)n1 | {
"ESOL (logS)": -4.7236906,
"LogP": 1.0341399999999996,
"Molecular Weight": 290.35200000000003,
"QED": 0.7784126705168908
} | C12H14N6OS | ['[9*]n1nc(C)nc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn2ccsc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2ccsc2n1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1nc(C)nc1C', ['8', '9']]] |
O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NCc3ccccn3)sc2c1 | {
"ESOL (logS)": -11.940113600000004,
"LogP": 4.976200000000004,
"Molecular Weight": 467.5980000000002,
"QED": 0.2666750674327279
} | C27H25N5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2s1', ['6', '16... |
[C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CN(CCNc4ccnc5cc(Cl)ccc45)C(C)=O)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 | {
"ESOL (logS)": -14.584185900000005,
"LogP": 7.3760900000000085,
"Molecular Weight": 618.2660000000002,
"QED": 0.22735058972823993
} | C36H48ClN5O2 | ['[5*][N+]#[C-]', '[15*][C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@]3([15*])CCC(=C)[C@@H]1[C@H]23', '[4*]C(C)(C)C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ... |
COC(=O)CN1C(c2ccccc2)=Nc2ccc(Cl)cc2C1c1ccccc1 | {
"ESOL (logS)": -8.107063000000004,
"LogP": 4.996300000000004,
"Molecular Weight": 390.8700000000001,
"QED": 0.5887447474535953
} | C23H19ClN2O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1C(c2ccccc2)=Nc2ccc(Cl)cc2C1c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1C(c2ccccc2)=Nc2ccc(Cl)cc2C1c1ccccc1', ['4', '5']]] |
Cc1c(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)nnn1-c1ccc(F)cc1 | {
"ESOL (logS)": -9.402461600000002,
"LogP": 4.258120000000003,
"Molecular Weight": 489.3300000000001,
"QED": 0.40441006165967375
} | C19H14BrFN6O2S | ['[9*]n1nnc([14*])c1C', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Br)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[9*]n1nnc([14*])c1C', '[14*]c1nnc([14*])o1', ['14', '14']]] |
CCc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.400626200000001,
"LogP": 4.982300000000002,
"Molecular Weight": 397.706,
"QED": 0.5866376270239129
} | C15H10ClF6N3O | ['[8*]CC', '[14*]c1nc(Cl)ncc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(Cl)ncc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1nc(Cl)ncc1[16*]', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1... |
Cc1ccc(F)cc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -7.486030200000002,
"LogP": 2.8069200000000007,
"Molecular Weight": 404.46300000000025,
"QED": 0.7779097709972811
} | C20H21FN2O4S | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(S([12*])(=O)=O)cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[7*]=Cc1ccc(S([12*])(=O)=O)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(S([12*])(=O)=O)cc1', ['7', '7']]] |
O=C(c1ccc(Nc2ncccn2)c(Cl)c1)N1CCC(N2CCCCC2)CC1 | {
"ESOL (logS)": -7.380924200000004,
"LogP": 3.964100000000003,
"Molecular Weight": 399.92600000000044,
"QED": 0.8425116435452599
} | C21H26ClN5O | ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[14*]c1ncccn1', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']]] |
Cc1ccc(Cl)cc1-n1cc(CO)c(=O)cc1C | {
"ESOL (logS)": -4.329114000000001,
"LogP": 2.600040000000001,
"Molecular Weight": 263.724,
"QED": 0.9049942061578109
} | C14H14ClNO2 | ['[16*]c1cc(Cl)ccc1C', '[9*]n1cc([16*])c(=O)cc1C', '[8*]CO'] | [['[8*]CO', '[9*]n1cc([16*])c(=O)cc1C', ['8', '16']], ['[9*]n1cc([16*])c(=O)cc1C', '[16*]c1cc(Cl)ccc1C', ['9', '16']]] |
COc1cc(OC)nc(Nc2nc(C(N)Cc3ccc(Cl)cc3)cs2)n1 | {
"ESOL (logS)": -9.0512548,
"LogP": 3.589800000000001,
"Molecular Weight": 391.88400000000007,
"QED": 0.6348969848986542
} | C17H18ClN5O2S | ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', '[3*]OC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[8*]CC([8*])N', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CC([8*])N', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CC([8*])N', '[16*]c1ccc(Cl)cc1', ['8... |
C(/C=N/c1ccccc1)=C(/Nc1ccccc1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -9.720422800000003,
"LogP": 6.695300000000005,
"Molecular Weight": 348.44900000000007,
"QED": 0.3989204948221787
} | C25H20N2 | ['[7*]=C/C=N/c1ccccc1', '[5*]NC(=[7*])c1ccc2ccccc2c1', '[16*]c1ccccc1'] | [['[5*]NC(=[7*])c1ccc2ccccc2c1', '[16*]c1ccccc1', ['5', '16']], ['[16*]c1ccccc1', '[5*]NC(=[7*])c1ccc2ccccc2c1', ['7', '7']]] |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](... | {
"ESOL (logS)": -60.225187799999894,
"LogP": -19.97630000000011,
"Molecular Weight": 2940.363999999994,
"QED": 0.012461337206781624
} | C122H207N39O41S2 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@H](N)CSSC[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*... | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[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*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ... |
COc1cc(/C=C\c2ccc(OC)c(O[Si](C)(C)C(C)(C)C)c2O[Si](C)(C)C(C)(C)C)cc2c1OCO2 | {
"ESOL (logS)": -14.015656400000003,
"LogP": 8.370900000000004,
"Molecular Weight": 544.8370000000002,
"QED": 0.24572410383821405
} | C29H44O6Si2 | ['[3*]OC', '[7*]=Cc1cc([16*])c2c(c1)OCO2', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', '[3*]OC', '[3*]O[Si](C)(C)C(C)(C)C', '[3*]O[Si](C)(C)C(C)(C)C'] | [['[3*]OC', '[7*]=Cc1cc([16*])c2c(c1)OCO2', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]O[Si](C)(C)C(C)(C)C', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]O[Si](C)(C)C(C)(C)C', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[7*]=Cc1cc([16*])c2c(c1)OCO2', '[7*]=Cc1... |
O=C(c1cccnc1-c1ccoc1)N1C[C@H]2CC[C@@H]1C2 | {
"ESOL (logS)": -4.6542022,
"LogP": 2.966100000000001,
"Molecular Weight": 268.31600000000003,
"QED": 0.8408527204592082
} | C16H16N2O2 | ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[16*]c1ccoc1', '[5*]N1C[C@H]2CC[C@@H]1C2'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2CC[C@@H]1C2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[14*]c1ncccc1[16*]', '[16*]c1ccoc1', ['14', '16']]] |
c1ccc(CN2CCC(Nc3cccc4cnccc34)CC2)cc1 | {
"ESOL (logS)": -7.220222200000003,
"LogP": 4.311300000000004,
"Molecular Weight": 317.43600000000015,
"QED": 0.776911928782074
} | C21H23N3 | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1cccc2cnccc12'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CC1(O)CCCC1)Nc1ccc(Oc2cccnc2)nc1 | {
"ESOL (logS)": -6.849451400000001,
"LogP": 2.9026000000000005,
"Molecular Weight": 313.357,
"QED": 0.8863633619697312
} | C17H19N3O3 | ['[1*]C(=O)C[8*]', '[15*]C1(O)CCCC1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1(O)CCCC1', ['8', '15']]] |
CCN1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1 | {
"ESOL (logS)": -6.8101432000000015,
"LogP": 1.9172999999999996,
"Molecular Weight": 396.49100000000016,
"QED": 0.6611852665290234
} | C22H28N4O3 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[9*]n1cc([16*])c2c3ccccc3n(C)c2c1=O', '[4*]CC[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2c3ccccc3n(C)c2c1=O', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])c2c3ccccc3n(C)c2c1=O', ['8', '9']]] |
CC(=O)O/C=C1/CC/C=C(\C)C[C@@H]2OC(=O)[C@H]1[C@H]2[C@@H](C)CCC=C(C)C | {
"ESOL (logS)": -8.726519800000005,
"LogP": 5.103900000000006,
"Molecular Weight": 360.49400000000014,
"QED": 0.3885507234751626
} | C22H32O4 | ['[1*]C(C)=O', '[3*]O/C=C1/CC/C=C(\\C)C[C@@H]2OC(=O)[C@H]1[C@H]2[15*]', '[7*]=CCC[C@@H]([8*])C', '[7*]=C(C)C'] | [['[1*]C(C)=O', '[3*]O/C=C1/CC/C=C(\\C)C[C@@H]2OC(=O)[C@H]1[C@H]2[15*]', ['1', '3']], ['[7*]=CCC[C@@H]([8*])C', '[7*]=C(C)C', ['7', '7']], ['[7*]=CCC[C@@H]([8*])C', '[3*]O/C=C1/CC/C=C(\\C)C[C@@H]2OC(=O)[C@H]1[C@H]2[15*]', ['8', '15']]] |
Cn1ccnc1CN1CCCN(C(=O)c2ccc3ccccc3c2)CC1 | {
"ESOL (logS)": -5.7968720000000005,
"LogP": 2.921400000000001,
"Molecular Weight": 348.4500000000001,
"QED": 0.7307495138378687
} | C21H24N4O | ['[14*]c1nccn1C', '[4*]C[8*]', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']]] |
O=C(Cc1ccccc1O)NCc1cn(-c2ccccc2)nn1 | {
"ESOL (logS)": -6.143748199999999,
"LogP": 1.8317999999999997,
"Molecular Weight": 308.341,
"QED": 0.7533950894423812
} | C17H16N4O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1O', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
CC1(C)Cc2c(sc3nc(NCCN4CCOCC4)n4ncnc4c23)CO1 | {
"ESOL (logS)": -5.767353400000001,
"LogP": 1.9343999999999995,
"Molecular Weight": 388.4970000000002,
"QED": 0.7317703893710038
} | C18H24N6O2S | ['[14*]c1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3', ['5', '14']]] |
CC(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCCCC1 | {
"ESOL (logS)": -9.903570000000004,
"LogP": 5.228600000000005,
"Molecular Weight": 428.9600000000003,
"QED": 0.6605654046690181
} | C24H29ClN2O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N1CCCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCCCC1', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cnc(C(=O)N2CCC(c3cc(O)nc(N(C)C)n3)C2)cn1 | {
"ESOL (logS)": -4.1830128,
"LogP": 0.9763199999999999,
"Molecular Weight": 328.3760000000001,
"QED": 0.8968570178147491
} | C16H20N6O2 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[14*]c1cc(O)nc([14*])n1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[5*]N(C)C', '[14*]c1cc(O)nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[14*]c1cc(O)nc([14*])n1', '[5*]N1CCC([15*])C1', ['14', '15']]] |
O=C1c2ccc(O)c(O)c2C(=O)N1Cc1c(F)ccc(F)c1F | {
"ESOL (logS)": -4.3841202,
"LogP": 2.3113,
"Molecular Weight": 323.22599999999994,
"QED": 0.5049914622566215
} | C15H8F3NO4 | ['[10*]N1C(=O)c2ccc(O)c(O)c2C1=O', '[8*]C[8*]', '[16*]c1c(F)ccc(F)c1F'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccc(O)c(O)c2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1c(F)ccc(F)c1F', ['8', '16']]] |
CC(C(=O)NC1CCN(c2ccccc2)C1)c1cccs1 | {
"ESOL (logS)": -6.444068400000003,
"LogP": 3.2467000000000024,
"Molecular Weight": 300.427,
"QED": 0.9398419963679806
} | C17H20N2OS | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C(=O)C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
COc1ccccc1C(=O)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -5.572953000000001,
"LogP": 2.7967000000000013,
"Molecular Weight": 314.36000000000007,
"QED": 0.873198545528473
} | C18H19FN2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=S(=O)(NCc1ccc(F)c(Cl)c1)c1c[nH]c2ncccc12 | {
"ESOL (logS)": -6.3619868,
"LogP": 2.8339000000000008,
"Molecular Weight": 339.77900000000005,
"QED": 0.7671628477000431
} | C14H11ClFN3O2S | ['[12*]S(=O)(=O)c1c[nH]c2ncccc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]c2ncccc12', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
CC(Cc1ccccc1)(C1=Cc2ccccc2CC1)C(O)c1ccccc1 | {
"ESOL (logS)": -9.385100600000005,
"LogP": 5.998800000000006,
"Molecular Weight": 354.493,
"QED": 0.5957084886859979
} | C26H26O | ['[8*]CC(C)(C1=Cc2ccccc2CC1)C([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]CC(C)(C1=Cc2ccccc2CC1)C([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC(C)(C1=Cc2ccccc2CC1)C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(Sc2c(C(=O)NN)[nH]c3ccc(Cl)cc23)cc1 | {
"ESOL (logS)": -6.168518200000001,
"LogP": 3.8844200000000013,
"Molecular Weight": 331.82800000000003,
"QED": 0.38722465951584856
} | C16H14ClN3OS | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', '[6*]C(=O)NN'] | [['[6*]C(=O)NN', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', ['6', '14']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']], ['[11*]S[11*]', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', ['11', '16']]] |
CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)c2ccccc12.[Na+] | {
"ESOL (logS)": -5.518345200000001,
"LogP": 1.2292999999999998,
"Molecular Weight": 377.40100000000007,
"QED": 0.38883706396106255
} | C18H16N3NaO3S | ['[5*]N(C)C', '[16*]c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)c2ccccc12', '[Na+]'] | [['[5*]N(C)C', '[16*]c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)c2ccccc12', ['5', '16']]] |
CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC | {
"ESOL (logS)": -17.315430400000004,
"LogP": 6.289500000000007,
"Molecular Weight": 593.7170000000003,
"QED": 0.21570987582069057
} | C34H43NO8 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*]', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[5*]N1CCc2cc([16*])c([16*... |
OCC1OC(Sc2ncc[nH]2)C(O)C(O)C1O | {
"ESOL (logS)": -1.8242503999999997,
"LogP": -1.6983000000000001,
"Molecular Weight": 262.28700000000003,
"QED": 0.4403821927055499
} | C9H14N2O5S | ['[8*]CO', '[13*]C1OC([13*])C(O)C(O)C1O', '[11*]S[11*]', '[14*]c1ncc[nH]1'] | [['[8*]CO', '[13*]C1OC([13*])C(O)C(O)C1O', ['8', '13']], ['[11*]S[11*]', '[13*]C1OC([13*])C(O)C(O)C1O', ['11', '13']], ['[11*]S[11*]', '[14*]c1ncc[nH]1', ['11', '14']]] |
CNC(=O)C(NC(=O)Nc1ccccc1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.0710962,
"LogP": 2.5736000000000008,
"Molecular Weight": 319.31100000000004,
"QED": 0.8104488575270665
} | C16H15F2N3O2 | ['[5*]NC', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
COCCCNC(=O)c1cnn(-c2ccc(F)cc2F)c1C1CCNCC1 | {
"ESOL (logS)": -8.406016600000001,
"LogP": 2.3838,
"Molecular Weight": 378.42300000000023,
"QED": 0.7262619738871894
} | C19H24F2N4O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[16*]c1ccc(F)cc1F', '[15*]C1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccc(F)cc1F', ['9', '16']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CCNCC1', ['14', '15']]] |
NC(=O)c1csc(C(=O)Nc2cccc(N3CCCCCC3)c2)c1 | {
"ESOL (logS)": -6.725613400000002,
"LogP": 3.479700000000002,
"Molecular Weight": 343.4520000000002,
"QED": 0.8922297781478026
} | C18H21N3O2S | ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCCCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']]] |
FC(F)(F)CSc1nnc(-c2ccncc2)n1-c1ccccc1 | {
"ESOL (logS)": -7.065051400000001,
"LogP": 3.9837000000000016,
"Molecular Weight": 336.3420000000001,
"QED": 0.6760094455505959
} | C15H11F3N4S | ['[4*]CC(F)(F)F', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[4*]CC(F)(F)F', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OP(=O)(O)OC | {
"ESOL (logS)": -6.9846683999999994,
"LogP": 0.37691999999999887,
"Molecular Weight": 406.32400000000007,
"QED": 0.4296843501948568
} | C16H23O10P | ['[3*]OC', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@@H]1[15*]', '[8*]CO', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1', '[3*]OP(=O)(O)OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[3*]OP(=O)(O)OC', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[1*... |
O=C(C1CC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 | {
"ESOL (logS)": -4.4718872,
"LogP": 1.0685999999999998,
"Molecular Weight": 312.3660000000001,
"QED": 0.8386925762538465
} | C14H17FN2O3S | ['[1*]C([6*])=O', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 | {
"ESOL (logS)": -6.737307200000002,
"LogP": 2.1667000000000005,
"Molecular Weight": 359.4010000000001,
"QED": 0.8291156690906778
} | C19H22FN3O3 | ['[4*]CC=C', '[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[8*]CC'] | [['[4*]CC=C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['8', '9']]] |
CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4occc4cn3)c2)c2cncnc21 | {
"ESOL (logS)": -8.129874200000003,
"LogP": 4.0317000000000025,
"Molecular Weight": 426.43600000000015,
"QED": 0.4218063206917354
} | C23H18N6O3 | ['[8*]C(C)C', '[9*]n1cc([16*])c2cncnc21', '[6*]C([6*])=O', '[16*]c1cncc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2occc2cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2occc2cn1', ['6', '14']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cncnc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])c2cncnc21', ['8', '9']]... |
O=C(Cc1ccc(Cl)cc1)N/N=C1\C(=O)Nc2ccccc21 | {
"ESOL (logS)": -5.1589258000000005,
"LogP": 2.3551,
"Molecular Weight": 313.744,
"QED": 0.8539502267240046
} | C16H12ClN3O2 | ['[8*]CC(=O)N/N=C1\\C(=O)Nc2ccccc21', '[16*]c1ccc(Cl)cc1'] | [['[8*]CC(=O)N/N=C1\\C(=O)Nc2ccccc21', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COC(=O)C(C)CN(C)C(=O)Oc1ccccc1 | {
"ESOL (logS)": -5.3075174,
"LogP": 1.9263,
"Molecular Weight": 251.282,
"QED": 0.7671315305872803
} | C13H17NO4 | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', ['4', '5']]] |
O=C1NCN(c2ccccc2)C12CCN(C(c1cccc3ccccc13)c1nnnn1C1CCCCC1)CC2 | {
"ESOL (logS)": -9.301469800000005,
"LogP": 4.849400000000005,
"Molecular Weight": 521.6690000000003,
"QED": 0.4045874175089321
} | C31H35N7O | ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', '[4*]C([8*])[8*]', '[16*]c1cccc2ccccc12', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1'] | [['[4*]C([8*])[8*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['4', '5']], ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1cccc2ccccc12', ['8', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
CCC(=O)NC(C)c1nc(-c2ccccc2OC)no1 | {
"ESOL (logS)": -6.3203216,
"LogP": 2.3324,
"Molecular Weight": 275.308,
"QED": 0.9057703509493975
} | C14H17N3O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC(C)COC1CC(C)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 | {
"ESOL (logS)": -8.3476782,
"LogP": 3.3369000000000018,
"Molecular Weight": 380.8760000000001,
"QED": 0.42792828212182865
} | C18H25ClN4O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[5*]N1CCN2C1=C([N+](=O)[O-])C(C)CC2[13*]', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCN2C1=C([N+](=O)[O-])C(C)CC2[13*]', ['3', '13']], ['[4*]C[8*]', '[5*]N1CCN2C1=C([N+](=O)[O-])C(C)CC2[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']]] |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc3cc(O)ccc3c2)[C@H]1O | {
"ESOL (logS)": -12.400943400000008,
"LogP": 6.25830000000001,
"Molecular Weight": 509.7120000000002,
"QED": 0.3748132133946826
} | C30H39NO4S | ['[8*]CCCC', '[15*]C1([15*])CS(=O)(=O)c2ccc([16*])cc2[C@@H](c2ccc3cc(O)ccc3c2)[C@H]1O', '[8*]CCCC', '[5*]N(C)C'] | [['[5*]N(C)C', '[15*]C1([15*])CS(=O)(=O)c2ccc([16*])cc2[C@@H](c2ccc3cc(O)ccc3c2)[C@H]1O', ['5', '16']], ['[8*]CCCC', '[15*]C1([15*])CS(=O)(=O)c2ccc([16*])cc2[C@@H](c2ccc3cc(O)ccc3c2)[C@H]1O', ['8', '15']], ['[8*]CCCC', '[15*]C1([15*])CS(=O)(=O)c2ccc([16*])cc2[C@@H](c2ccc3cc(O)ccc3c2)[C@H]1O', ['8', '15']]] |
O=c1[nH]c(CN2CCOC(c3ccc(F)cc3)C2)nc2ccccc12 | {
"ESOL (logS)": -5.494585000000001,
"LogP": 2.635700000000001,
"Molecular Weight": 339.37000000000006,
"QED": 0.7969319720213772
} | C19H18FN3O2 | ['[14*]c1nc2ccccc2c(=O)[nH]1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CC1CCCN(C(=O)C2CCN(c3nc4cccnc4s3)CC2)C1 | {
"ESOL (logS)": -5.120506800000002,
"LogP": 3.1662000000000017,
"Molecular Weight": 344.48400000000015,
"QED": 0.8395480776950726
} | C18H24N4OS | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc2cccnc2s1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc2cccnc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CN(C)c1nc(OCC2CCCO2)nc(N(C)C)n1 | {
"ESOL (logS)": -5.089146599999999,
"LogP": 0.5613999999999997,
"Molecular Weight": 267.3329999999999,
"QED": 0.7720625940337454
} | C12H21N5O2 | ['[5*]N(C)C', '[14*]c1nc([14*])nc([14*])n1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[5*]N(C)C', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccc(F)cc2)c1 | {
"ESOL (logS)": -6.458720200000001,
"LogP": 3.3858000000000015,
"Molecular Weight": 299.301,
"QED": 0.5164597058729218
} | C17H14FNO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']]] |
Cc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 | {
"ESOL (logS)": -7.268423000000002,
"LogP": 3.345220000000002,
"Molecular Weight": 455.31200000000007,
"QED": 0.4734947139640584
} | C21H19BrN4O3 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[8*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[3*]O[3*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1ccc2c(c1)[n+]([O-])c(NCCN1C(C)CCCC1C)n[n+]2[O-] | {
"ESOL (logS)": -5.3942406,
"LogP": 1.4848199999999998,
"Molecular Weight": 331.4200000000001,
"QED": 0.6778062978812556
} | C17H25N5O2 | ['[14*]c1n[n+]([O-])c2ccc(C)cc2[n+]1[O-]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1C(C)CCCC1C'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1C(C)CCCC1C', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[n+]([O-])c2ccc(C)cc2[n+]1[O-]', ['5', '14']]] |
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(C)=O)cc2c1 | {
"ESOL (logS)": -9.243735800000001,
"LogP": 3.4841000000000024,
"Molecular Weight": 380.44400000000013,
"QED": 0.6811286865140675
} | C22H24N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2[nH]c... |
O=C(CN1CCCCC1=O)Nc1ccccc1N1CCOCC1 | {
"ESOL (logS)": -5.366557800000002,
"LogP": 1.4742,
"Molecular Weight": 317.38900000000024,
"QED": 0.9134628447349142
} | C17H23N3O3 | ['[1*]C(=O)C[8*]', '[10*]N1CCCCC1=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1CCCCC1=O', ['8', '10']]] |
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)/C=C/c1ccccc1 | {
"ESOL (logS)": -10.412684000000002,
"LogP": 2.6784000000000017,
"Molecular Weight": 616.6600000000003,
"QED": 0.25872213494119595
} | C32H40O12 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@@H]1[C@@H]([15*])[C@]2([15*])[C@@H]([15*])[C@@H]([15*])C[C@](C)(O)[C@@]23C[C@@H]1C(C)(C)O3', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@]2([15*])[C@@H]([15*])[C@@... |
O=S(=O)(CCN(CCS(=O)(=O)C(F)(F)F)CC1CCCO1)C(F)(F)F | {
"ESOL (logS)": -8.818620200000002,
"LogP": 1.3366000000000002,
"Molecular Weight": 421.3810000000002,
"QED": 0.5505665334170348
} | C11H17F6NO5S2 | ['[4*]CCS(=O)(=O)C(F)(F)F', '[5*]N([5*])[5*]', '[4*]CCS(=O)(=O)C(F)(F)F', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]CCS(=O)(=O)C(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCS(=O)(=O)C(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Nc1nc2c(cnn2CCN2CCN(c3ccc(OCCO)cc3)CC2)c2nc(-c3ccco3)nn12 | {
"ESOL (logS)": -8.822133000000001,
"LogP": 1.5094999999999996,
"Molecular Weight": 489.5400000000003,
"QED": 0.3300021619265122
} | C24H27N9O3 | ['[9*]n1ncc2c1nc(N)n1nc([14*])nc21', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCO', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1ncc2c1nc(N)n1nc([14*])nc21', ['8', '9']], ['[9*]n1ncc2c1nc(N)n1nc([14*])nc21', '[14*]c1ccco1', [... |
CCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O | {
"ESOL (logS)": -5.525413600000002,
"LogP": 2.9638000000000018,
"Molecular Weight": 300.35800000000006,
"QED": 0.8726938972101227
} | C17H20N2O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['5', '16']], ['[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[15*]C1CCCCC1', ['10', '15']]] |
CCn1nc(-c2ccccc2)c(C#N)c1/C=C/c1cccc2ccccc12 | {
"ESOL (logS)": -8.400635800000003,
"LogP": 5.765280000000005,
"Molecular Weight": 349.43700000000007,
"QED": 0.4694910918838729
} | C24H19N3 | ['[8*]CC', '[7*]=Cc1c(C#N)c([14*])nn1[9*]', '[16*]c1ccccc1', '[7*]=Cc1cccc2ccccc12'] | [['[7*]=Cc1c(C#N)c([14*])nn1[9*]', '[7*]=Cc1cccc2ccccc12', ['7', '7']], ['[8*]CC', '[7*]=Cc1c(C#N)c([14*])nn1[9*]', ['8', '9']], ['[7*]=Cc1c(C#N)c([14*])nn1[9*]', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C(F)(F)F)nc(CCNC(=O)c2ccc(F)c(F)c2)n1 | {
"ESOL (logS)": -6.601027800000001,
"LogP": 3.054520000000001,
"Molecular Weight": 345.271,
"QED": 0.8668597808195365
} | C15H12F5N3O | ['[14*]c1cc(C)nc([14*])n1', '[8*]C(F)(F)F', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1cc(C)nc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1cc(C)nc([14*])n1', ['8', '14']]] |
C=CCNC(=O)Cn1nc(-c2cccs2)n(C2CC2)c1=O | {
"ESOL (logS)": -6.5936770000000005,
"LogP": 1.4103999999999997,
"Molecular Weight": 304.37500000000017,
"QED": 0.8204636810164878
} | C14H16N4O2S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])n([9*])c1=O', '[14*]c1cccs1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[9*]n1nc([14*])n([9*])c1=O', '[15*]C1CC1', ['9', '15']], ['[9*]n1nc([14*])n([9*])c1=O', '[14*]c1cccs1', ['14', '14']]] |
Cc1cc(C)n2c(CN3CCN(c4cccs4)CC3)cnc2n1 | {
"ESOL (logS)": -5.414032600000001,
"LogP": 2.729840000000001,
"Molecular Weight": 327.4570000000001,
"QED": 0.7410911281078582
} | C17H21N5S | ['[14*]c1cnc2nc(C)cc(C)n12', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cccs1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cnc2nc(C)cc(C)n12', ['8', '14']]] |
Cn1ccnc1C(O)C=C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -6.595071200000001,
"LogP": 3.5854000000000026,
"Molecular Weight": 290.366,
"QED": 0.7971835784737823
} | C19H18N2O | ['[14*]c1nccn1C', '[7*]=CC([8*])O', '[7*]=C(c1ccccc1)c1ccccc1'] | [['[7*]=CC([8*])O', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']], ['[7*]=CC([8*])O', '[14*]c1nccn1C', ['8', '14']]] |
Cc1ccc(OC(C)C(=O)Nc2cccc(N3CCCC3=O)c2)cc1 | {
"ESOL (logS)": -7.596650000000002,
"LogP": 3.527820000000002,
"Molecular Weight": 338.4070000000001,
"QED": 0.9071956908236132
} | C20H22N2O3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[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*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
N#CCOc1cccc(CC(=O)Nc2cc(Cl)ccn2)c1 | {
"ESOL (logS)": -6.85645,
"LogP": 2.81858,
"Molecular Weight": 301.73299999999995,
"QED": 0.921146703131236
} | C15H12ClN3O2 | ['[4*]CC#N', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1cc(Cl)ccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(Cl)ccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -4.324838800000001,
"LogP": -0.4277999999999994,
"Molecular Weight": 438.44400000000013,
"QED": 0.3967949211542948
} | C21H22N6O5 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(N)nc(C#Cc3ccc([16*])cc3)nc21', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1cnc2c(N)nc(C#Cc3ccc([16*])cc3)nc21', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['6', '13']], ['[9*]n1cnc2c(N)nc(C#Cc3ccc([16*])cc3)nc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]... |
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC5CC5)c(F)c4)CC3)c(C(N)=O)c2)c1 | {
"ESOL (logS)": -10.543460200000002,
"LogP": 3.4788000000000014,
"Molecular Weight": 492.5510000000003,
"QED": 0.5191062239769735
} | C27H29FN4O4 | ['[14*]c1cn(C)cn1', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[15*]C1CC1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']... |
Cc1oc(-c2cccs2)nc1C(=O)NC1CCCCNC1=O | {
"ESOL (logS)": -4.907505799999999,
"LogP": 2.1100199999999996,
"Molecular Weight": 319.3860000000001,
"QED": 0.9072741488295148
} | C15H17N3O3S | ['[14*]c1nc([14*])c(C)o1', '[14*]c1cccs1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCNC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)o1', ['6', '14']], ['[14*]c1nc([14*])c(C)o1', '[14*]c1cccs1', ['14', '14']]] |
CC1CCC(C)N(c2cc(=O)n3ccc4ccccc4c3n2)C1 | {
"ESOL (logS)": -4.409536400000002,
"LogP": 3.472500000000002,
"Molecular Weight": 307.3970000000001,
"QED": 0.6460514774762554
} | C19H21N3O | ['[5*]N1CC(C)CCC1C', '[14*]c1cc(=O)n2ccc3ccccc3c2n1'] | [['[5*]N1CC(C)CCC1C', '[14*]c1cc(=O)n2ccc3ccccc3c2n1', ['5', '14']]] |
COc1cc(C)cc(OC)c1OC(=O)C(CCS(C)(=O)=O)N1C=CCCC1 | {
"ESOL (logS)": -9.230621200000002,
"LogP": 2.33042,
"Molecular Weight": 397.49300000000017,
"QED": 0.4917458494273092
} | C19H27NO6S | ['[3*]OC', '[16*]c1cc(C)cc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)C([4*])CCS(C)(=O)=O', '[5*]N1C=CCCC1'] | [['[1*]C(=O)C([4*])CCS(C)(=O)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1cc(C)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C)cc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C)cc([16*])c1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])CCS(C)(=O)=O', '[5*]N1C=CCCC1', ['4', '5']]] |
CC(C)COC1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1 | {
"ESOL (logS)": -6.6035374000000004,
"LogP": 2.026,
"Molecular Weight": 341.47700000000015,
"QED": 0.821861589627365
} | C16H27N3O3S | ['[4*]CC(C)C', '[3*]O[3*]', '[5*]N1CCC2(CC1)CC([15*])C2', '[12*]S(=O)(=O)c1cn(C)cn1'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC2(CC1)CC([15*])C2', ['3', '15']], ['[5*]N1CCC2(CC1)CC([15*])C2', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']]] |
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