smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(CSc1ccc(O)cc1)NCc1ccco1 | {
"ESOL (logS)": -6.2846026,
"LogP": 2.3937,
"Molecular Weight": 263.31800000000004,
"QED": 0.8130554371589503
} | C13H13NO3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(O)cc1', ['11', '16']]] |
COc1ccc(NC(=O)CSc2nnc(C(C)C)o2)c(OC)c1 | {
"ESOL (logS)": -8.436716200000001,
"LogP": 2.9410000000000016,
"Molecular Weight": 337.4010000000001,
"QED": 0.7772606660870859
} | C15H19N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[8*]C(C)C', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[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']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[1... |
CNc1cc(C)nc(-c2cnc3ccccc3c2)n1 | {
"ESOL (logS)": -4.458300600000001,
"LogP": 3.041920000000001,
"Molecular Weight": 250.30500000000004,
"QED": 0.7591416980265409
} | C15H14N4 | ['[5*]NC', '[14*]c1cc(C)nc([14*])n1', '[16*]c1cnc2ccccc2c1'] | [['[5*]NC', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[14*]c1cc(C)nc([14*])n1', '[16*]c1cnc2ccccc2c1', ['14', '16']]] |
COc1ccc2c(CN3CCOCC3)cc(=O)oc2c1 | {
"ESOL (logS)": -4.4661788,
"LogP": 1.6338000000000001,
"Molecular Weight": 275.304,
"QED": 0.7969514972144399
} | C15H17NO4 | ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['8', '16']]] |
O=C(OCc1nnc(-c2ccccc2)o1)C1=COCCO1 | {
"ESOL (logS)": -5.176045800000001,
"LogP": 1.6679999999999997,
"Molecular Weight": 288.2590000000001,
"QED": 0.7910018477543886
} | C14H12N2O5 | ['[1*]C(=O)C1=COCCO1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=COCCO1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccc2cc(/C=C3\CN(C)C/C(=C\c4cc5cccc(C)c5nc4Cl)C3=O)c(Cl)nc12 | {
"ESOL (logS)": -8.297719800000003,
"LogP": 6.688140000000005,
"Molecular Weight": 488.4180000000001,
"QED": 0.2330949849031751
} | C28H23Cl2N3O | ['[7*]=Cc1cc2cccc(C)c2nc1Cl', '[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1cc2cccc(C)c2nc1Cl'] | [['[7*]=Cc1cc2cccc(C)c2nc1Cl', '[7*]=C1CN(C)CC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1cc2cccc(C)c2nc1Cl', ['7', '7']]] |
Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N(C)C | {
"ESOL (logS)": -7.289948200000001,
"LogP": 1.2348200000000003,
"Molecular Weight": 434.5180000000002,
"QED": 0.7337178554307415
} | C20H26N4O5S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14... |
COc1cc(OC)c2c(C)c(CC(=O)N(C)CCO)c(=O)oc2c1 | {
"ESOL (logS)": -6.5976538,
"LogP": 1.11182,
"Molecular Weight": 335.35600000000005,
"QED": 0.795687427335899
} | C17H21NO6 | ['[3*]OC', '[16*]c1cc([16*])c2c(C)c([16*])c(=O)oc2c1', '[3*]OC', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]CCO'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c2c(C)c([16*])c(=O)oc2c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(C)c([16*])c(=O)oc2c1', ['3', '16']], ['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cc([16*])c2c(C)c([16*])c(=O)oc2c1', ['8', '16']]] |
Fc1ccc2c(c1)C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1.[Cl-] | {
"ESOL (logS)": -4.718416,
"LogP": 1.7278999999999993,
"Molecular Weight": 393.84500000000014,
"QED": 0.4854887118640978
} | C23H17ClFNO2 | ['[15*]C1([15*])CC2c3ccc(F)cc3C1c1cccc[n+]12', '[16*]c1ccoc1', '[16*]c1ccoc1', '[Cl-]'] | [['[15*]C1([15*])CC2c3ccc(F)cc3C1c1cccc[n+]12', '[16*]c1ccoc1', ['15', '16']], ['[15*]C1([15*])CC2c3ccc(F)cc3C1c1cccc[n+]12', '[16*]c1ccoc1', ['15', '16']]] |
NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)C1 | {
"ESOL (logS)": -4.455808200000002,
"LogP": 0.8619999999999999,
"Molecular Weight": 341.41100000000023,
"QED": 0.8850115679713603
} | C19H23N3O3 | ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)CCC2', ['10', '16']]] |
C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O | {
"ESOL (logS)": -30.20656200000001,
"LogP": -8.647259999999978,
"Molecular Weight": 1189.4089999999997,
"QED": 0.01167925455982797
} | C49H94N19O15+ | ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*][N+](C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H](... | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[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*])[C@@H]... |
CC(CCOc1cccc(N)c1)N1CCOCC1 | {
"ESOL (logS)": -5.8699124,
"LogP": 1.7584,
"Molecular Weight": 250.34199999999993,
"QED": 0.8089383394475022
} | C14H22N2O2 | ['[4*]CCC([4*])C', '[3*]O[3*]', '[16*]c1cccc(N)c1', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CCC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]CCC([4*])C', '[5*]N1CCOCC1', ['4', '5']]] |
Cc1cc2oc(=O)cc(CSc3nccn3C)c2cc1C | {
"ESOL (logS)": -5.756827800000001,
"LogP": 3.435640000000002,
"Molecular Weight": 300.38300000000004,
"QED": 0.5489945751399006
} | C16H16N2O2S | ['[16*]c1cc(=O)oc2cc(C)c(C)cc12', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nccn1C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2cc(C)c(C)cc12', ['8', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']]] |
CCS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1 | {
"ESOL (logS)": -7.441575800000002,
"LogP": 3.2510000000000012,
"Molecular Weight": 373.459,
"QED": 0.7414480902017665
} | C17H15N3O3S2 | ['[16*]c1cccc(S(=O)(=O)CC)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(S(=O)(=O)CC)c1', ['6', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CCn1cc(C(=O)N2CCN(C(=O)Cc3c(C)noc3C)CC2)cn1 | {
"ESOL (logS)": -5.1975108,
"LogP": 1.0349399999999993,
"Molecular Weight": 345.40300000000013,
"QED": 0.8263849718777841
} | C17H23N5O3 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCCCN(CCCC)C(=O)c1cc(N)cnc1C | {
"ESOL (logS)": -8.2881976,
"LogP": 3.0146200000000007,
"Molecular Weight": 263.385,
"QED": 0.8222878609442359
} | C15H25N3O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[1*]C([6*])=O', '[16*]c1cc(N)cnc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)cnc1C', ['6', '16']]] |
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1 | {
"ESOL (logS)": -11.321209600000003,
"LogP": 4.986100000000003,
"Molecular Weight": 443.54300000000023,
"QED": 0.514529024284634
} | C28H29NO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*]C1([15*])CCCC1', '[16*]c1ccccc1', ['15', '16']... |
CC1CCC(NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1 | {
"ESOL (logS)": -7.361676400000003,
"LogP": 3.892400000000003,
"Molecular Weight": 393.46200000000016,
"QED": 0.7313722782764605
} | C23H24FN3O2 | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(=O)c([16*])cc2cccnc21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c(=O)c([16*])cc2cccnc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c([16*])cc2cccnc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)c1O | {
"ESOL (logS)": -5.287778800000001,
"LogP": 2.7015200000000017,
"Molecular Weight": 299.326,
"QED": 0.9464064656647971
} | C17H17NO4 | ['[16*]c1cccc(C)c1O', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1ccc(NC(=O)N(C)Cc2ccc(F)c(F)c2)c(OC)c1 | {
"ESOL (logS)": -7.658212600000002,
"LogP": 3.645900000000002,
"Molecular Weight": 336.338,
"QED": 0.9067272728939256
} | C17H18F2N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['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*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', ... |
CO[C@H]1Cc2ccccc2C2(CCC(NCc3ccccc3)CC2)O1 | {
"ESOL (logS)": -7.248755600000003,
"LogP": 4.159500000000003,
"Molecular Weight": 337.4630000000001,
"QED": 0.9086055424072101
} | C22H27NO2 | ['[3*]OC', '[13*][C@H]1Cc2ccccc2C2(CCC([15*])CC2)O1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[13*][C@H]1Cc2ccccc2C2(CCC([15*])CC2)O1', ['3', '13']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@H]1Cc2ccccc2C2(CCC([15*])CC2)O1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cnn(C[C@@H]2CCCCN2C(=O)c2cc(CC(C)C)n[nH]2)c1 | {
"ESOL (logS)": -7.021630200000001,
"LogP": 2.808020000000001,
"Molecular Weight": 329.448,
"QED": 0.917023050023264
} | C18H27N5O | ['[9*]n1cc(C)cn1', '[8*]C[8*]', '[5*]N1CCCC[C@H]1[13*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC[C@H]1[13*]', ['8', '13']], ['[8*]CC(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4c(C)c3CC[C@H]21 | {
"ESOL (logS)": -5.508350800000003,
"LogP": 4.924520000000005,
"Molecular Weight": 326.43600000000015,
"QED": 0.6979540260763015
} | C21H26O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@]1(C)CCC[C@]2(C)c3cc4occc4c(C)c3CC[C@@H]12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@]1(C)CCC[C@]2(C)c3cc4occc4c(C)c3CC[C@@H]12', ['6', '15']]] |
Cc1noc(C)c1S(=O)(=O)N1CCCc2cc(F)cc(F)c21 | {
"ESOL (logS)": -4.7997262,
"LogP": 2.711140000000001,
"Molecular Weight": 328.34,
"QED": 0.8501795672200867
} | C14H14F2N2O3S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N1CCCc2cc(F)cc(F)c21'] | [['[5*]N1CCCc2cc(F)cc(F)c21', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']]] |
O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1noc(-c2cccc3ccccc23)n1 | {
"ESOL (logS)": -3.9988100000000015,
"LogP": -0.5804999999999993,
"Molecular Weight": 401.37500000000017,
"QED": 0.38549333035783
} | C19H19N3O7 | ['[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[14*]c1noc([14*])n1', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['5', '13']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[14*]c1noc([14*])n1', '[16*]c1cccc2ccccc12', ['14', '16']]] |
CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)[C@@H](Cc1ccccc1)C(=O)NCC(=O)O | {
"ESOL (logS)": -15.152856800000004,
"LogP": -0.19129999999999608,
"Molecular Weight": 598.6090000000003,
"QED": 0.1408814050130457
} | C29H34N4O10 | ['[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)CCC(=O)O', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]... |
O=C(O)C1=C(C(=O)Nc2cc(Br)c(OCc3ccccc3)c(Br)c2)CSC1 | {
"ESOL (logS)": -10.125856400000004,
"LogP": 4.857100000000003,
"Molecular Weight": 513.2070000000002,
"QED": 0.5778153259434852
} | C19H15Br2NO4S | ['[1*]C(=O)C1=C(C(=O)O)CSC1', '[5*]N[5*]', '[16*]c1cc(Br)c([16*])c(Br)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C(=O)O)CSC1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Br)c([16*])c(Br)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(Br)c([16*])c(Br)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCn1cnnc1CNC(=O)C(C)Oc1cc(C(C)C)ccc1C | {
"ESOL (logS)": -8.445196000000001,
"LogP": 2.8135200000000005,
"Molecular Weight": 330.4320000000001,
"QED": 0.8473845463635421
} | C18H26N4O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', '[8*]C(C)C'] | [['[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)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccc(C)c([16*])... |
Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(Cc3cccs3)c2=O)c2ccccc21 | {
"ESOL (logS)": -9.204134600000003,
"LogP": 5.247300000000004,
"Molecular Weight": 465.53800000000024,
"QED": 0.347755057942465
} | C26H19N5O2S | ['[16*]c1cn(C)c2ccccc12', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[3*]O[3*]', '[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1cccs1'] | [['[3*]O[3*]', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1cn(C)c2ccccc12', ['14', '16']]] |
O=C(Nc1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O | {
"ESOL (logS)": -9.664103000000004,
"LogP": 4.594000000000004,
"Molecular Weight": 465.4650000000002,
"QED": 0.2543741026579822
} | C27H19N3O5 | ['[1*]C(=O)C([8*])C[8*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1ccccc1', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O'] | [['[1*]C(=O)C([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[1*]C(=O)C([8*])C[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O', ['8', '10']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(CC)c1nnc(NC(=O)[C@@H](C)NC(N)=O)s1 | {
"ESOL (logS)": -6.4266226,
"LogP": 1.437,
"Molecular Weight": 285.373,
"QED": 0.7340242676833928
} | C11H19N5O2S | ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Nc1c(OC2CCCCC2)ncnc1-n1ccnc1 | {
"ESOL (logS)": -4.438020600000001,
"LogP": 1.956,
"Molecular Weight": 259.31300000000005,
"QED": 0.9110456314890436
} | C13H17N5O | ['[14*]c1ncnc([14*])c1N', '[3*]O[3*]', '[15*]C1CCCCC1', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[14*]c1ncnc([14*])c1N', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[9*]n1ccnc1', '[14*]c1ncnc([14*])c1N', ['9', '14']]] |
C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -6.456773600000003,
"LogP": 3.013800000000002,
"Molecular Weight": 530.6580000000004,
"QED": 0.4391367379374335
} | C30H42O8 | ['[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', '[3*]O[3*]', '[15*][C@@H]1C=C2CC[C@@H]3C(CC[C@]4(C)[C@@H]([15*])CC[C@]34O)[C@@]2(C)CC1', '[16*]c1ccc(=O)oc1'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@@H]1C=C2CC[C@@H]3C(CC[C@]4(C)[C@@H]([15*])CC[C@]34O)[C@@]2(C)CC1', ['3', '15']], ['[15*][C@@H]1C=C2CC[C@@H]3C(CC[C@]4(C)[C@@H]([15*])CC[C@]34O)[C@@]2(C)CC1', '[16*]c1ccc(=O)oc1', ['15', '16']]] |
CCc1onc(C)c1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1 | {
"ESOL (logS)": -5.690086000000001,
"LogP": 2.9479200000000008,
"Molecular Weight": 349.82200000000006,
"QED": 0.921674710539058
} | C16H20ClN5O2 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
N=C(N)c1ccc(CNC(=O)[C@@H]2CCC=C2C(=O)NC2CCCCC2)cc1 | {
"ESOL (logS)": -7.5970493,
"LogP": 2.3721699999999997,
"Molecular Weight": 368.48100000000017,
"QED": 0.457124508907799
} | C21H28N4O2 | ['[16*]c1ccc(C(=N)N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[1*]C(=O)C1=CCC[C@H]1[15*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1=CCC[C@H]1[15*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[1*]C(=O)C1=CCC[C@H]1[15*]', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1', ['8', '16']]] |
CCOC(c1ccc(Cl)c(Cl)c1)C1CNC1.Cl | {
"ESOL (logS)": -6.779761000000002,
"LogP": 3.7122000000000033,
"Molecular Weight": 296.62500000000006,
"QED": 0.9142909870270476
} | C12H16Cl3NO | ['[4*]CC', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[15*]C1CNC1', 'Cl'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]C([8*])[8*]', '[15*]C1CNC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
COc1ccc(C(=O)N2CC(C)OCC2C)cc1N | {
"ESOL (logS)": -3.5906990000000003,
"LogP": 1.5268,
"Molecular Weight": 264.325,
"QED": 0.8226457602510296
} | C14H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[1*]C([6*])=O', '[5*]N1CC(C)OCC1C'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OCC1C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']]] |
COc1cc(Nc2ncnc(-c3cccnc3Nc3ccccc3)n2)cc(OC)c1OC | {
"ESOL (logS)": -10.504259600000001,
"LogP": 4.446600000000002,
"Molecular Weight": 430.4680000000002,
"QED": 0.41955380095057165
} | C23H22N6O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1ncnc([14*])n1', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['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']], ['[5*]N[5*]', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16... |
C=CCNC(=O)Cn1c(CNC(=O)C2CC2)nc2ccccc21 | {
"ESOL (logS)": -7.420473599999999,
"LogP": 1.3646999999999991,
"Molecular Weight": 312.373,
"QED": 0.7581256172629186
} | C17H20N4O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8... |
Cc1nc2sccc2c(=O)n1-c1cccc(Cl)c1 | {
"ESOL (logS)": -4.179520200000001,
"LogP": 3.4090200000000017,
"Molecular Weight": 276.748,
"QED": 0.6826234838684019
} | C13H9ClN2OS | ['[9*]n1c(C)nc2sccc2c1=O', '[16*]c1cccc(Cl)c1'] | [['[9*]n1c(C)nc2sccc2c1=O', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
CCOC(=O)Cc1csc(SCC(=O)N2CCN(c3ccccc3)CC2)n1 | {
"ESOL (logS)": -8.766827000000001,
"LogP": 2.6896000000000004,
"Molecular Weight": 405.5450000000002,
"QED": 0.5213633305325622
} | C19H23N3O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1c... |
COc1ccc(OC(F)F)c(NC(=O)NCc2cccs2)c1 | {
"ESOL (logS)": -8.237981999999999,
"LogP": 3.679800000000002,
"Molecular Weight": 328.34,
"QED": 0.8502565387255643
} | C14H14F2N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC(F)F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[... |
CC(C)=CCC[C@@H](C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 | {
"ESOL (logS)": -10.179000000000007,
"LogP": 6.514600000000009,
"Molecular Weight": 472.71000000000043,
"QED": 0.3983650347572561
} | C30H48O4 | ['[7*]=C(C)C', '[7*]=CCC[C@H]([8*])C(=O)O', '[15*][C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3'] | [['[7*]=C(C)C', '[7*]=CCC[C@H]([8*])C(=O)O', ['7', '7']], ['[7*]=CCC[C@H]([8*])C(=O)O', '[15*][C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3', ['8', '15']]] |
O=S(=O)(CC1CCCO1)c1nnc2ccc(C(F)(F)F)cn12 | {
"ESOL (logS)": -4.8144073999999994,
"LogP": 1.7007999999999996,
"Molecular Weight": 335.30699999999996,
"QED": 0.8535107452734652
} | C12H12F3N3O3S | ['[8*]CS(=O)(=O)c1nnc2ccc([16*])cn12', '[13*]C1CCCO1', '[8*]C(F)(F)F'] | [['[8*]CS(=O)(=O)c1nnc2ccc([16*])cn12', '[13*]C1CCCO1', ['8', '13']], ['[8*]C(F)(F)F', '[8*]CS(=O)(=O)c1nnc2ccc([16*])cn12', ['8', '16']]] |
Cc1ccc([C@@H]2C[C@@H](Sc3ccc(Cl)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -10.900892000000004,
"LogP": 5.954240000000006,
"Molecular Weight": 516.0840000000003,
"QED": 0.4384848985596736
} | C26H26ClNO4S2 | ['[16*]c1ccc(C)cc1', '[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1', '[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[6*]C(=O)O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', ['6', '15']], ['[11*]S[11*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', ['11', '15']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']], ['[5*]N1C[C@@H]([15... |
N#Cc1cccc(Nc2nc(-c3ccccn3)nc3ccccc23)c1 | {
"ESOL (logS)": -6.382286200000001,
"LogP": 4.307080000000002,
"Molecular Weight": 323.35900000000004,
"QED": 0.6079500450627425
} | C20H13N5 | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[14*]c1ccccn1'] | [['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[14*]c1nc([14*])c2ccccc2n1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1ccc2c(c1C)O[C@@H](C(=O)[O-])CC2=O | {
"ESOL (logS)": -1.9190373999999994,
"LogP": 0.3871399999999996,
"Molecular Weight": 219.21599999999998,
"QED": 0.6847592186058724
} | C12H11O4- | ['[13*][C@H]1CC(=O)c2ccc(C)c(C)c2O1', '[6*]C(=O)[O-]'] | [['[6*]C(=O)[O-]', '[13*][C@H]1CC(=O)c2ccc(C)c(C)c2O1', ['6', '13']]] |
COc1cc2c(cc1OC)C(=O)C(Oc1cccc(C(C)N3CCN(C)CC3)c1)C2 | {
"ESOL (logS)": -8.444304800000001,
"LogP": 3.1986000000000017,
"Molecular Weight": 410.5140000000003,
"QED": 0.7290754339966442
} | C24H30N2O4 | ['[3*]OC', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', '[3*]OC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C([8*])C', '[5*]N1CCN(C)CC1'] | [['[3*]O[3*]', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', ['3', '15']], ['[3*]OC', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', ['3', '16']], ['[3*]OC', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C([8*])C', '[16*]c1c... |
CS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1 | {
"ESOL (logS)": -2.6555638000000004,
"LogP": -0.0030000000000001137,
"Molecular Weight": 258.29900000000004,
"QED": 0.7481698089002178
} | C10H14N2O4S | ['[12*]S(C)(=O)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
C[C@@H]1O[C@@H](O)C[C@@](C)(N)[C@H]1O[C@H]1CC[C@H](OC(=O)c2cc(Cl)c[nH]2)[C@@H](C)O1 | {
"ESOL (logS)": -5.865254,
"LogP": 1.9482999999999995,
"Molecular Weight": 402.87500000000006,
"QED": 0.6587953726366046
} | C18H27ClN2O6 | ['[15*][C@H]1[C@H](C)O[C@@H](O)C[C@@]1(C)N', '[3*]O[3*]', '[13*][C@H]1CC[C@H]([15*])[C@@H](C)O1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1CC[C@H]([15*])[C@@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1[C@H](C)O[C@@H](O)C[C@@]1(C)N', ['3', '15']], ['[3*]O[3*]', '[13*][C@H]1CC[C@H]([15*])[C@@H](C)O1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', ['6', '14']]] |
Nc1ccc(-c2nc3ccccc3s2)cc1C#Cc1ccccc1 | {
"ESOL (logS)": -5.455367800000002,
"LogP": 4.945300000000003,
"Molecular Weight": 326.42400000000004,
"QED": 0.39711243783422473
} | C21H14N2S | ['[16*]c1ccc(N)c(C#Cc2ccccc2)c1', '[14*]c1nc2ccccc2s1'] | [['[14*]c1nc2ccccc2s1', '[16*]c1ccc(N)c(C#Cc2ccccc2)c1', ['14', '16']]] |
Cc1nc(Cc2nn3c(C4CCC4)nnc3s2)cs1 | {
"ESOL (logS)": -5.1743936,
"LogP": 2.809020000000001,
"Molecular Weight": 291.405,
"QED": 0.7443298579743085
} | C12H13N5S2 | ['[14*]c1csc(C)n1', '[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', '[15*]C1CCC1'] | [['[8*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[15*]C1CCC1', ['14', '15']]] |
CCN(CC)CCn1c(/N=C/c2ccc(OC)c(OC)c2)nc2ccccc21 | {
"ESOL (logS)": -11.074967400000002,
"LogP": 4.145900000000004,
"Molecular Weight": 380.49200000000013,
"QED": 0.5235339042240972
} | C22H28N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[8*]', '[9*]n1c(/N=C/c2ccc([16*])c([16*])c2)nc2ccccc21', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[9*]n1c(/N=C/c2ccc([16*])c([16*])c2)nc2ccccc21', ['3', '16']], ['[3*]OC', '[9*]n1c(/N=C/c2ccc([16*])c([16*])c2)nc2ccccc21', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c(/N=C/c2ccc([... |
COc1ccc(C(=O)NCCn2cnc3ccccc32)cc1OC | {
"ESOL (logS)": -7.4658866,
"LogP": 2.4835000000000003,
"Molecular Weight": 325.3680000000001,
"QED": 0.7560430604617968
} | C18H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cnc2ccccc21', '[3*]OC'] | [['[1*]C([6*])=O', '[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*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
CC(C)C(Sc1ccccc1)C(=O)N1CCCC(C(N)=O)C1 | {
"ESOL (logS)": -6.854975600000001,
"LogP": 2.5271999999999997,
"Molecular Weight": 320.4580000000001,
"QED": 0.8480249102090034
} | C17H24N2O2S | ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
COc1ccc2c(c1)C(O)(CNCC1CCN(CCNS(=O)(=O)c3cccc(Cl)c3C)CC1)CCC2 | {
"ESOL (logS)": -12.150498200000001,
"LogP": 3.461020000000002,
"Molecular Weight": 536.1380000000001,
"QED": 0.431464983634489
} | C27H38ClN3O4S | ['[3*]OC', '[4*]CC1(O)CCCc2ccc([16*])cc21', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1C'] | [['[3*]OC', '[4*]CC1(O)CCCc2ccc([16*])cc21', ['3', '16']], ['[4*]CC1(O)CCCc2ccc([16*])cc21', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1C', ['5', '12']], ['[4*]C[8*... |
Cc1oc(C(=O)NC(C)C(C)C2CCCCC2)cc1S(N)(=O)=O | {
"ESOL (logS)": -6.886433800000001,
"LogP": 2.57012,
"Molecular Weight": 342.461,
"QED": 0.8580879610166746
} | C16H26N2O4S | ['[14*]c1cc(S(N)(=O)=O)c(C)o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C([8*])C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1', ['6', '14']], ['[4*]C(C)C([8*])C', '[15*]C1CCCCC1', ['8', '15']]] |
O=C(NCc1cccc2ccccc12)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 | {
"ESOL (logS)": -5.253967600000001,
"LogP": 2.2996,
"Molecular Weight": 345.3580000000001,
"QED": 0.49729867724910815
} | C20H15N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CN1C(=O)C2CCC1CN(C(=O)Nc1cccc3ccccc13)C2 | {
"ESOL (logS)": -4.229364200000002,
"LogP": 2.9243000000000015,
"Molecular Weight": 323.3960000000001,
"QED": 0.8771152977290848
} | C19H21N3O2 | ['[5*]N1CC2CCC(C1)N(C)C2=O', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N1CC2CCC(C1)N(C)C2=O', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']]] |
COC(=O)c1ccc(C(=O)NC(C)c2cc(C)sc2C)s1 | {
"ESOL (logS)": -6.742867000000002,
"LogP": 3.7040400000000027,
"Molecular Weight": 323.439,
"QED": 0.8728491029473338
} | C15H17NO3S2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cc(C)sc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']]] |
COc1ccnc(N2CCC(C(=O)NCCc3cnn(C)c3)CC2)n1 | {
"ESOL (logS)": -6.3876178,
"LogP": 0.7939999999999994,
"Molecular Weight": 344.4190000000001,
"QED": 0.8340466965294028
} | C17H24N6O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
C[C@H](NC(=O)NC[C@H](C)C[C@@H](C)O)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -7.851357200000001,
"LogP": 1.8573000000000002,
"Molecular Weight": 342.46100000000007,
"QED": 0.7045978642288512
} | C16H26N2O4S | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[C@H](C)C[C@@H](C)O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H](C)C[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
O=C(Nc1ccccc1N1CCOCC1)C1CC=CCC1 | {
"ESOL (logS)": -5.346865000000001,
"LogP": 2.8180000000000014,
"Molecular Weight": 286.375,
"QED": 0.8687801799571723
} | C17H22N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']]] |
CC(=O)N1CCc2cc(NC(=O)Cc3ccccc3C)ccc21 | {
"ESOL (logS)": -5.717650800000001,
"LogP": 3.0852200000000014,
"Molecular Weight": 308.38100000000003,
"QED": 0.9470263635189201
} | C19H20N2O2 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1C'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1 | {
"ESOL (logS)": -6.7631424,
"LogP": 2.5920000000000005,
"Molecular Weight": 320.352,
"QED": 0.6750891353313506
} | C18H16N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[14*]c1nc[nH]c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8... |
CCOc1ncccc1C(=O)Nc1sccc1C(N)=O | {
"ESOL (logS)": -6.0768484,
"LogP": 1.893,
"Molecular Weight": 291.33200000000005,
"QED": 0.8791710488427379
} | C13H13N3O3S | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sccc1[16*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[6*]C(N)=O', '[14*]c1sccc1[16*]', ['6', '16']]] |
CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c(C)n(C)c1C | {
"ESOL (logS)": -8.270762600000001,
"LogP": 1.445740000000001,
"Molecular Weight": 462.5720000000003,
"QED": 0.6252930029321536
} | C22H30N4O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c([16*])c(C)n(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c([16*])c(C)n(C)c1C', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', ... |
CO[C@H]1CCC2C(CCC[C@@H]2NS(=O)(=O)c2ccc(C)cc2)O1.Cc1ccc(S(=O)(=O)NC(C)(C)C=O)cc1 | {
"ESOL (logS)": -11.188702000000003,
"LogP": 3.8443400000000016,
"Molecular Weight": 580.7690000000003,
"QED": 0.4542160061370569
} | C28H40N2O7S2 | ['[3*]OC', '[13*][C@H]1CCC2C(CCC[C@@H]2[15*])O1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', '[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]C(C)(C)C=O'] | [['[3*]OC', '[13*][C@H]1CCC2C(CCC[C@@H]2[15*])O1', ['3', '13']], ['[4*]C(C)(C)C=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[13*][C@H]1CCC2C(CCC[C@@H]2[15*])O1', ['5', '15']]] |
COc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1 | {
"ESOL (logS)": -7.446684000000002,
"LogP": 3.268600000000001,
"Molecular Weight": 404.43000000000023,
"QED": 0.5371540088143385
} | C21H20N6O3 | ['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccccc2o1', '[5*]N1CCOCC1'] | [['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc2ccccc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(C(=O)N1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1)N1CCCC1 | {
"ESOL (logS)": -6.194236800000002,
"LogP": 3.4620000000000024,
"Molecular Weight": 476.9640000000004,
"QED": 0.5308075753561167
} | C26H25ClN4O3 | ['[1*]C(=O)C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccccc1Cl', '[5*]N1CCCC1'] | [['[1*]C(=O)C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccccc1Cl', ['14', '16']]] |
COC(=O)CCCN(C)S(=O)(=O)c1cccc2cnccc12 | {
"ESOL (logS)": -7.088148199999999,
"LogP": 1.8085,
"Molecular Weight": 322.3860000000001,
"QED": 0.7581211284168937
} | C15H18N2O4S | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc2cnccc12'] | [['[1*]C(=O)CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc2cnccc12', ['5', '12']]] |
CC(C)=CCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(Cc1ccc(O)cc1)CC2 | {
"ESOL (logS)": -10.296410400000006,
"LogP": 6.846820000000007,
"Molecular Weight": 436.5990000000003,
"QED": 0.3467136395190283
} | C30H32N2O | ['[7*]=C(C)C', '[7*]=CC[8*]', '[5*]N1CCc2c(c3cc([16*])ccc3n2[9*])C1', '[16*]c1cccc(C)c1', '[4*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[4*]C[8*]', '[5*]N1CCc2c(c3cc([16*])ccc3n2[9*])C1', ['4', '5']], ['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[5*]N1CCc2c(c3cc([16*])ccc3n2[9*])C1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[5*]N1CCc2c(c3cc([16*])ccc3n2[9*])C1', '[16*]c1cccc(C)c1', ['16', '16']]] |
CCC(C)OC(=O)c1cnn(Cc2ccccc2)c1C | {
"ESOL (logS)": -6.977483200000002,
"LogP": 3.195120000000002,
"Molecular Weight": 272.348,
"QED": 0.7850724909730142
} | C16H20N2O2 | ['[4*]C(C)CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1ncc([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(c1ccccc1)C(CO)NC(=O)Nc1ccc(C#N)cc1 | {
"ESOL (logS)": -6.8540472,
"LogP": 2.84438,
"Molecular Weight": 309.369,
"QED": 0.7936287081920491
} | C18H19N3O2 | ['[4*]C(CO)C([8*])C', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CO)C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[4*]C(CO)C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(CNc2ncnc3ccsc23)ccc1C | {
"ESOL (logS)": -6.454171000000001,
"LogP": 3.620420000000002,
"Molecular Weight": 285.37200000000007,
"QED": 0.7950256293761896
} | C15H15N3OS | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc2ccsc12'] | [['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccsc12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
CCn1nc(C(=O)NCCCOC)cc1-c1cccc(F)c1 | {
"ESOL (logS)": -8.1426906,
"LogP": 2.4754000000000005,
"Molecular Weight": 305.35299999999995,
"QED": 0.7995771293016557
} | C16H20FN3O2 | ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]OC', '[16*]c1cccc(F)c1'] | [['[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*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cccc(F)c1', ['14', '16']]] |
CCOC(=O)COc1ccc(C(=O)c2cc(I)c(O)c(CN)c2)c(Cl)c1Cl | {
"ESOL (logS)": -10.220831600000004,
"LogP": 3.9352000000000027,
"Molecular Weight": 524.1380000000001,
"QED": 0.32386970458356523
} | C18H16Cl2INO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1Cl', '[6*]C([6*])=O', '[16*]c1cc([16*])c(O)c(I)c1', '[8*]CN'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1Cl', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1Cl', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc([16*])c(O)c(I)c1', ['6', '16']], ['[8*]CN',... |
O=C(CCc1ccc(Cl)cc1)NCc1ccco1 | {
"ESOL (logS)": -6.981748800000002,
"LogP": 3.1820000000000013,
"Molecular Weight": 263.72400000000005,
"QED": 0.9002397332879876
} | C14H14ClNO2 | ['[1*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
C#CCN/C(=N/CCCCn1nc(-c2ccccc2)ccc1=O)NC#N | {
"ESOL (logS)": -7.562329399999999,
"LogP": 1.3399799999999995,
"Molecular Weight": 348.4100000000001,
"QED": 0.19659753655219264
} | C19H20N6O | ['[4*]CC#C', '[5*]N/C(=N/CCCC[8*])NC#N', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1'] | [['[4*]CC#C', '[5*]N/C(=N/CCCC[8*])NC#N', ['4', '5']], ['[5*]N/C(=N/CCCC[8*])NC#N', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCCO)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 | {
"ESOL (logS)": -7.410086400000002,
"LogP": 3.163000000000001,
"Molecular Weight": 377.322,
"QED": 0.7136021128192076
} | C18H14F3N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[14*]c1ccc2cc([16*])ccc2n1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CC(=O)Nc1ccc2nc(NC(=O)c3nn(C)cc3N)sc2c1 | {
"ESOL (logS)": -4.5966135999999995,
"LogP": 1.8226999999999998,
"Molecular Weight": 330.37300000000005,
"QED": 0.6774060722491041
} | C14H14N6O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1N'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1N', ['6', '14']]] |
O=C(NC[C@@H]1CC[C@H](C(=O)[O-])O1)[C@@H]1CCC[NH2+]C1 | {
"ESOL (logS)": -2.3383774000000015,
"LogP": -2.6264999999999974,
"Molecular Weight": 256.30199999999996,
"QED": 0.575211404334434
} | C12H20N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CC[C@H]([13*])O1', '[6*]C(=O)[O-]', '[15*][C@@H]1CCC[NH2+]C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)[O-]', '[13*][C@@H]1CC[C@H]([13*])O1', ['6', '13']], ['[1*]C([6*])=O', '[15*][C@@H]1CCC[NH2+]C1', ['6', '15']], ['[4*]C[8*]', '[13*][C@@H]1CC[C@H]([13*])O1', ['8', '13']]] |
Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)N2CCc3ccccc32)c1 | {
"ESOL (logS)": -10.090807200000004,
"LogP": 4.088540000000003,
"Molecular Weight": 487.5850000000003,
"QED": 0.3948908304283388
} | C26H25N5O3S | ['[16*]c1cc(C)ccc1C', '[9*]n1c([14*])nnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[1... |
O=C(Cc1cccs1)NCC1(O)CCc2ccccc21 | {
"ESOL (logS)": -5.6634848,
"LogP": 2.2408,
"Molecular Weight": 287.38399999999996,
"QED": 0.9058241510794456
} | C16H17NO2S | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[4*]CC1(O)CCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC1(O)CCc2ccccc21', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cn1ccc2ccc(-c3ccc([C@@]4(C)CCCNC4=O)c(=O)[nH]3)cc21 | {
"ESOL (logS)": -4.7713424,
"LogP": 2.7013,
"Molecular Weight": 335.40700000000004,
"QED": 0.7560299451140411
} | C20H21N3O2 | ['[16*]c1ccc2ccn(C)c2c1', '[14*]c1ccc([16*])c(=O)[nH]1', '[15*][C@@]1(C)CCCNC1=O'] | [['[14*]c1ccc([16*])c(=O)[nH]1', '[16*]c1ccc2ccn(C)c2c1', ['14', '16']], ['[15*][C@@]1(C)CCCNC1=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['15', '16']]] |
N#Cc1ccc(-c2noc(-c3ccc(F)c(F)c3F)n2)nc1 | {
"ESOL (logS)": -4.8089084,
"LogP": 3.08758,
"Molecular Weight": 302.215,
"QED": 0.6798775433255557
} | C14H5F3N4O | ['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)c(F)c1F'] | [['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)c(F)c1F', ['14', '16']]] |
COc1ccccc1CNC(=S)SCc1nc2sc(C)cc2c(=O)[nH]1 | {
"ESOL (logS)": -7.713564200000002,
"LogP": 3.6095200000000016,
"Molecular Weight": 391.5430000000001,
"QED": 0.6478806515919342
} | C17H17N3O2S3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]NC(=S)S[11*]', '[4*]C[8*]', '[14*]c1nc2sc(C)cc2c(=O)[nH]1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]NC(=S)S[11*]', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=S)S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc2sc(C)cc2c(=O)[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)CCC(=O)Nc1cnn(CC(N)=O)c1 | {
"ESOL (logS)": -4.8621882,
"LogP": -0.7398999999999991,
"Molecular Weight": 254.246,
"QED": 0.6483620539574089
} | C10H14N4O4 | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(N)=O'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(N)=O', '[9*]n1cc([16*])cn1', ['8', '9']]] |
O=C(Nc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 | {
"ESOL (logS)": -8.449220000000004,
"LogP": 3.897300000000003,
"Molecular Weight": 480.95500000000027,
"QED": 0.43613839449958647
} | C19H17ClN4O5S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC(Cn1cncn1)NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 | {
"ESOL (logS)": -5.7306948,
"LogP": -0.12369999999999948,
"Molecular Weight": 342.35900000000004,
"QED": 0.6478248161979502
} | C16H18N6O3 | ['[4*]C(C)C[8*]', '[9*]n1cncn1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)[nH]c(=O)c2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)[nH]c(=O)c2ccccc21', ['8', '9']]] |
O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 | {
"ESOL (logS)": -6.042162600000002,
"LogP": 2.493900000000001,
"Molecular Weight": 333.3880000000002,
"QED": 0.6757842703231052
} | C17H23N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['6', '16']]] |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3OC | {
"ESOL (logS)": -7.285272400000003,
"LogP": 5.034200000000005,
"Molecular Weight": 384.4720000000001,
"QED": 0.69449232767428
} | C23H28O5 | ['[8*]CCC', '[16*]c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3OC'] | [['[8*]CCC', '[16*]c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3OC', ['8', '16']]] |
OCC1(CSc2nnc(NC3CC3)s2)COC1 | {
"ESOL (logS)": -6.145416599999999,
"LogP": 1.2133999999999998,
"Molecular Weight": 273.38300000000004,
"QED": 0.7595653021172963
} | C10H15N3O2S2 | ['[8*]CO', '[15*]C1([15*])COC1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CO', '[15*]C1([15*])COC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1([15*])COC1', ['8', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
Cc1nc(NC(=O)c2c(F)cccc2F)sc1C(=O)N(C)C | {
"ESOL (logS)": -5.437914600000001,
"LogP": 2.6838200000000008,
"Molecular Weight": 325.3400000000001,
"QED": 0.943592034992507
} | C14H13F2N3O2S | ['[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
Cc1cccn2c(CNC3CCCc4ccccc43)c(C(=O)N3CCCCC3)nc12 | {
"ESOL (logS)": -7.7604530000000045,
"LogP": 4.436020000000004,
"Molecular Weight": 402.5420000000003,
"QED": 0.7020520498911108
} | C25H30N4O | ['[14*]c1nc2c(C)cccn2c1[14*]', '[4*]C[8*]', '[5*]NC1CCCc2ccccc21', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]NC1CCCc2ccccc21', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c(C)cccn2c1[14*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc2c(C)cccn2c1[14*]', ['8', '14']]] |
Cc1ncsc1CN1CCOC2C(Oc3ncccc3F)CCC21 | {
"ESOL (logS)": -6.332216800000001,
"LogP": 2.7964200000000012,
"Molecular Weight": 349.4310000000001,
"QED": 0.8494158224664314
} | C17H20FN3O2S | ['[14*]c1scnc1C', '[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', '[3*]O[3*]', '[14*]c1ncccc1F'] | [['[3*]O[3*]', '[14*]c1ncccc1F', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', ['4', '5']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']]] |
COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc([N+](=O)[O-])ccc1-c1cc(C(C)C)ccc1OC | {
"ESOL (logS)": -14.219980600000003,
"LogP": 8.200000000000005,
"Molecular Weight": 584.5130000000001,
"QED": 0.15147917022101628
} | C28H26F6N2O5 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)C', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[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*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16... |
CCn1cc(NC(=O)C2CCN(c3ncnc4[nH]cnc34)CC2)cn1 | {
"ESOL (logS)": -5.213796200000001,
"LogP": 1.4244,
"Molecular Weight": 340.39100000000013,
"QED": 0.7442223267106461
} | C16H20N8O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ncnc2[nH]cnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc2[nH]cnc12', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
N#Cc1ccc(C2NN=CC23C(=O)c2ccccc2OC3c2ccccc2)cc1 | {
"ESOL (logS)": -5.916967200000002,
"LogP": 4.191380000000002,
"Molecular Weight": 379.4190000000001,
"QED": 0.7244173010439519
} | C24H17N3O2 | ['[16*]c1ccc(C#N)cc1', '[13*]C1NN=CC12C(=O)c1ccccc1OC2[13*]', '[16*]c1ccccc1'] | [['[13*]C1NN=CC12C(=O)c1ccccc1OC2[13*]', '[16*]c1ccc(C#N)cc1', ['13', '16']], ['[13*]C1NN=CC12C(=O)c1ccccc1OC2[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CCc1onc(C)c1NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1 | {
"ESOL (logS)": -7.394559,
"LogP": 2.2384200000000005,
"Molecular Weight": 349.4120000000001,
"QED": 0.832668421223752
} | C16H19N3O4S | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.