smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(C)nc1NC(=O)c1cccc(C2OCCO2)c1 | {
"ESOL (logS)": -6.051595800000001,
"LogP": 2.696320000000001,
"Molecular Weight": 314.3410000000001,
"QED": 0.9393690819660331
} | C17H18N2O4 | ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[13*]C1OCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)ccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[13*]C1OCCO1', '[16*]c1cccc([16*])c1', ['13', '16']]] |
O=C(Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1)c1cnccn1 | {
"ESOL (logS)": -4.257721199999999,
"LogP": 1.1510999999999998,
"Molecular Weight": 333.31100000000004,
"QED": 0.580420665158488
} | C16H11N7O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ncc2c(=O)[nH]cnc21', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[9*]n1ncc2c(=O)[nH]cnc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1 | {
"ESOL (logS)": -8.144502000000003,
"LogP": 3.749500000000002,
"Molecular Weight": 425.5350000000002,
"QED": 0.5281567234944683
} | C21H19N3O3S2 | ['[5*]N([5*])C', '[15*]C1CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)Cc1ccccc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2c(s1)Cc1ccccc1-2', ['5', '14']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CC(=O)c1ccc(C)c(NC(=O)c2ccc(F)cc2)c1 | {
"ESOL (logS)": -5.8050868,
"LogP": 3.5890200000000023,
"Molecular Weight": 271.29099999999994,
"QED": 0.8670385538299554
} | C16H14FNO2 | ['[6*]C(C)=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1ccc(/C(=N/O)NCc2ccccn2)c(OCc2ccccc2F)n1 | {
"ESOL (logS)": -8.2497488,
"LogP": 3.428720000000002,
"Molecular Weight": 366.3960000000001,
"QED": 0.3023868172974663
} | C20H19FN4O2 | ['[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', '[4*]C[8*]', '[14*]c1ccccn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', ['3', '14']], ['[4*]C[8*]', '[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC(NC(=O)c1ccc(O)c(Cl)c1)c1ccccc1 | {
"ESOL (logS)": -5.733615,
"LogP": 3.5366000000000017,
"Molecular Weight": 275.735,
"QED": 0.9001058242442685
} | C15H14ClNO2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CCN1CCCS1(=O)=O)Nc1ccccc1I | {
"ESOL (logS)": -6.0230898,
"LogP": 1.6552999999999998,
"Molecular Weight": 394.23400000000004,
"QED": 0.7904745025532914
} | C12H15IN2O3S | ['[1*]C(=O)CC[4*]', '[5*]N1CCCS1(=O)=O', '[5*]N[5*]', '[16*]c1ccccc1I'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCS1(=O)=O', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1I', ['5', '16']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3cc4c(cc3F)c(=O)c(C(=O)NCCO)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -21.417641800000006,
"LogP": 3.3966000000000105,
"Molecular Weight": 1165.4489999999996,
"QED": 0.09936873819976025
} | C59H97FN6O16 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N[5*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '... | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']]... |
Cc1cccc2c1N(C(=O)CN1CCCC1=O)CCC2 | {
"ESOL (logS)": -4.0714282,
"LogP": 1.8966200000000002,
"Molecular Weight": 272.348,
"QED": 0.8247136406542164
} | C16H20N2O2 | ['[5*]N1CCCc2cccc(C)c21', '[1*]C(=O)C[8*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCc2cccc(C)c21', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
CCC(CC1CCCC1)C(=O)N1CCC2(CC1)OCCO2 | {
"ESOL (logS)": -6.2974146000000015,
"LogP": 2.958400000000001,
"Molecular Weight": 295.42300000000006,
"QED": 0.800164740477483
} | C17H29NO3 | ['[1*]C(=O)C(C[8*])CC', '[15*]C1CCCC1', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C(=O)C(C[8*])CC', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[1*]C(=O)C(C[8*])CC', '[15*]C1CCCC1', ['8', '15']]] |
CC1CCCC(NC(=O)CSc2nccn2C)C1C.Cl | {
"ESOL (logS)": -6.252080200000001,
"LogP": 2.8749000000000016,
"Molecular Weight": 317.886,
"QED": 0.8686215563006586
} | C14H24ClN3OS | ['[15*]C1CCCC(C)C1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nccn1C', 'Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1C', ['5', '15']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']]] |
CN(c1ccc(O)cc1)S(=O)(=O)c1ccccc1Cl | {
"ESOL (logS)": -5.4506716000000015,
"LogP": 2.870700000000001,
"Molecular Weight": 297.76300000000003,
"QED": 0.9475038915505323
} | C13H12ClNO3S | ['[5*]N([5*])C', '[16*]c1ccc(O)cc1', '[12*]S(=O)(=O)c1ccccc1Cl'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1Cl', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc(O)cc1', ['5', '16']]] |
CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)COC3=O)cc21 | {
"ESOL (logS)": -12.235520600000005,
"LogP": 5.860200000000006,
"Molecular Weight": 393.48300000000023,
"QED": 0.36528636665340636
} | C24H27NO4 | ['[8*]CCCCCCCC', '[9*]n1c2ccccc2c2ccc([16*])cc21', '[3*]OC1=C(O)COC1=O'] | [['[3*]OC1=C(O)COC1=O', '[9*]n1c2ccccc2c2ccc([16*])cc21', ['3', '16']], ['[8*]CCCCCCCC', '[9*]n1c2ccccc2c2ccc([16*])cc21', ['8', '9']]] |
O=C(O)c1cc(=O)c2cc3c(c(Cl)c2[nH]1)-c1ccccc1S3(=O)=O | {
"ESOL (logS)": -4.1234514,
"LogP": 2.6929,
"Molecular Weight": 361.76200000000006,
"QED": 0.5420770797772104
} | C16H8ClNO5S | ['[6*]C(=O)O', '[14*]c1cc(=O)c2cc3c(c(Cl)c2[nH]1)-c1ccccc1S3(=O)=O'] | [['[6*]C(=O)O', '[14*]c1cc(=O)c2cc3c(c(Cl)c2[nH]1)-c1ccccc1S3(=O)=O', ['6', '14']]] |
Nc1ccc(S(=O)(=O)N2CCOCC2)cc1N1CCCCC1 | {
"ESOL (logS)": -4.4880908,
"LogP": 1.2799999999999996,
"Molecular Weight": 325.43400000000014,
"QED": 0.8473908111576989
} | C15H23N3O3S | ['[12*]S(=O)(=O)c1ccc(N)c([16*])c1', '[5*]N1CCOCC1', '[5*]N1CCCCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc(N)c([16*])c1', ['5', '12']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc(N)c([16*])c1', ['5', '16']]] |
COCCn1cc(NC(=O)NC2(CO)CCCC2)cn1 | {
"ESOL (logS)": -6.1048757999999985,
"LogP": 0.9560999999999995,
"Molecular Weight": 282.34399999999994,
"QED": 0.7247391841322902
} | C13H22N4O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CO', '[15*]C1([15*])CCCC1', ['8', '15... |
O=C(CSc1nnc2[nH]c3ccccc3n12)Nc1ccc(O)cc1 | {
"ESOL (logS)": -5.977766000000001,
"LogP": 2.6470000000000002,
"Molecular Weight": 339.3800000000001,
"QED": 0.3923508592397103
} | C16H13N5O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2[nH]c3ccccc3n12', '[5*]N[5*]', '[16*]c1ccc(O)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(O)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc2[nH]c3ccccc3n12', ['11', '14']]] |
COc1ncccc1-c1nc(C(F)(F)F)nc(C)c1C | {
"ESOL (logS)": -4.817357800000002,
"LogP": 3.1828400000000014,
"Molecular Weight": 283.253,
"QED": 0.848931935394796
} | C13H12F3N3O | ['[3*]OC', '[14*]c1ncccc1[16*]', '[14*]c1nc([14*])c(C)c(C)n1', '[8*]C(F)(F)F'] | [['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[8*]C(F)(F)F', '[14*]c1nc([14*])c(C)c(C)n1', ['8', '14']], ['[14*]c1nc([14*])c(C)c(C)n1', '[14*]c1ncccc1[16*]', ['14', '16']]] |
CC(CCCO)NC(=O)NC(C)(C)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -7.173364,
"LogP": 2.1531000000000002,
"Molecular Weight": 322.40500000000014,
"QED": 0.7496147489737696
} | C17H26N2O4 | ['[4*]C(C)CCCO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCCO', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
OC1(CNCc2noc(Cc3ccccc3)n2)CNCCOC1 | {
"ESOL (logS)": -5.6575044000000005,
"LogP": 0.10090000000000021,
"Molecular Weight": 318.3770000000001,
"QED": 0.6955080607470671
} | C16H22N4O3 | ['[15*]C1(O)CNCCOC1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1(O)CNCCOC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CSc1ccc(CNC(=O)c2ccc(C)n2C)cc1 | {
"ESOL (logS)": -6.118026400000001,
"LogP": 2.9854200000000013,
"Molecular Weight": 274.38899999999995,
"QED": 0.8697051298022253
} | C15H18N2OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C)n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)n1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1nccn1-c1ccc(NC(=O)c2ccc(N(C)C)nc2)cn1 | {
"ESOL (logS)": -5.778789000000001,
"LogP": 2.28902,
"Molecular Weight": 322.372,
"QED": 0.7973727482996323
} | C17H18N6O | ['[9*]n1ccnc1C', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1ccnc1C', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -0.7616128,
"LogP": -2.2689,
"Molecular Weight": 268.229,
"QED": 0.4822946675996651
} | C10H12N4O5 | ['[9*]n1cnc2c(=O)[nH]cnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(=O)[nH]cnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4cccc(CNCc5cnn(-c6ccccc6)n5)c4)s3)nc2c1 | {
"ESOL (logS)": -12.095640800000005,
"LogP": 6.847700000000006,
"Molecular Weight": 530.5790000000002,
"QED": 0.23690978453270659
} | C28H21F3N6S | ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', '[14*]c1ccc([14*])s1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1ncc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1nc2cc([16*]... |
CCC(C)NC(=O)C(Sc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.732382800000002,
"LogP": 4.434700000000003,
"Molecular Weight": 299.439,
"QED": 0.7992300648405994
} | C18H21NOS | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[11*]S[11*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1cccc(C(=O)NCCCN(C)S(C)(=O)=O)n1 | {
"ESOL (logS)": -5.9721193999999995,
"LogP": 0.4013200000000001,
"Molecular Weight": 285.36899999999997,
"QED": 0.7673885695771657
} | C12H19N3O3S | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']]] |
CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)N1CCCC1 | {
"ESOL (logS)": -11.350370400000003,
"LogP": 5.990000000000007,
"Molecular Weight": 595.5919999999999,
"QED": 0.3277550245522627
} | C28H31F6N7O | ['[8*]CC', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[14*]c1ncc([16*])cn1', '[16*]c1cnn(C)c1', '[1*]C([1*])=O', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N([5*])[5*]', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['5', '15']], ['[8*]CC', '[5*]N1C[C@@H]([15*])... |
CC(C)NC(=O)COc1cccc(-c2nnco2)c1 | {
"ESOL (logS)": -5.7971422,
"LogP": 1.6399999999999997,
"Molecular Weight": 261.281,
"QED": 0.8848909436624434
} | C13H15N3O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1nnco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[14*]c1nnco1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
NC(=S)N/N=C/c1ccc(Sc2ccccc2C(F)(F)F)o1 | {
"ESOL (logS)": -6.823821200000001,
"LogP": 3.6167000000000016,
"Molecular Weight": 345.37100000000004,
"QED": 0.5034031674372498
} | C13H10F3N3OS2 | ['[14*]c1ccc(/C=N/NC(N)=S)o1', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc(/C=N/NC(N)=S)o1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CC1CCN(C(=O)c2cc3c(nc2N)CCCCC3)CC1 | {
"ESOL (logS)": -3.864947400000001,
"LogP": 2.804800000000001,
"Molecular Weight": 287.40700000000004,
"QED": 0.8079867378978873
} | C17H25N3O | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCCCC2'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCCCC2', ['6', '16']]] |
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NCCCO | {
"ESOL (logS)": -6.5007818,
"LogP": 1.39112,
"Molecular Weight": 291.35100000000006,
"QED": 0.5970021637433687
} | C15H21N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', ... |
CN1CCN(CC(O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.Cl | {
"ESOL (logS)": -10.055656600000002,
"LogP": 4.129500000000004,
"Molecular Weight": 445.81800000000004,
"QED": 0.6950037783646201
} | C21H27Cl3N2O2 | ['[5*]N1CCN(C)CC1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1', 'Cl'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Fc1cc(CNCCc2nccs2)ccc1Cl | {
"ESOL (logS)": -7.013489000000002,
"LogP": 3.267900000000002,
"Molecular Weight": 270.76,
"QED": 0.8438011530865456
} | C12H12ClFN2S | ['[16*]c1ccc(Cl)c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(F)c1', ['8', '16']]] |
Cn1c(COC(=O)c2ccn3cncc3c2)nnc1-c1ccccc1 | {
"ESOL (logS)": -5.971460200000001,
"LogP": 2.4868000000000006,
"Molecular Weight": 333.35100000000006,
"QED": 0.5364677981158337
} | C18H15N5O2 | ['[14*]c1nnc([14*])n1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccn2cncc2c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccn2cncc2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1', ['14', '16']]] |
CS(=O)(=O)c1ccccc1NC(=O)NCc1ccc(F)cc1 | {
"ESOL (logS)": -6.075705200000001,
"LogP": 2.5509000000000004,
"Molecular Weight": 322.36100000000005,
"QED": 0.9081497521674161
} | C15H15FN2O3S | ['[16*]c1ccccc1S(C)(=O)=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCN(CC)C(=O)c1snc(-c2ccccc2)c1N | {
"ESOL (logS)": -5.988146400000001,
"LogP": 2.8743000000000007,
"Molecular Weight": 275.37700000000007,
"QED": 0.9330148033226769
} | C14H17N3OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[14*]c1nsc([14*])c1N', '[16*]c1ccccc1', ['14', '16']]] |
C#Cc1cccc(NC(=O)Cc2c(CC)noc2CC)c1 | {
"ESOL (logS)": -6.8925236000000005,
"LogP": 2.9619000000000018,
"Molecular Weight": 282.34299999999996,
"QED": 0.8577574466044373
} | C17H18N2O2 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[8*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
C1COC2(CCN(c3nc(C4CC4)ns3)CC2)O1 | {
"ESOL (logS)": -3.6896388,
"LogP": 1.7588,
"Molecular Weight": 267.354,
"QED": 0.8168475685229172
} | C12H17N3O2S | ['[5*]N1CCC2(CC1)OCCO2', '[14*]c1nsc([14*])n1', '[15*]C1CC1'] | [['[5*]N1CCC2(CC1)OCCO2', '[14*]c1nsc([14*])n1', ['5', '14']], ['[14*]c1nsc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CN(Cc1nccn1C(F)F)C(=O)NCC(C)(C)c1ccccc1 | {
"ESOL (logS)": -8.241955200000001,
"LogP": 3.397400000000002,
"Molecular Weight": 336.386,
"QED": 0.8788770665469059
} | C17H22F2N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[4*]CC([8*])(C)C', '[16*]c1ccccc1', ['8',... |
CCOc1ccc(F)c(C(=O)N(C)Cc2ccc(C)s2)c1F | {
"ESOL (logS)": -7.882896600000002,
"LogP": 4.005620000000004,
"Molecular Weight": 325.38,
"QED": 0.8312474905662104
} | C16H17F2NO2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
CCOc1ccc(CNC(=O)c2cccn2-c2nnc(N3CCCCC3)s2)cc1OC | {
"ESOL (logS)": -10.207185400000004,
"LogP": 3.6564000000000023,
"Molecular Weight": 441.5570000000003,
"QED": 0.5746263603791341
} | C22H27N5O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cccc1[14*]', '[14*]c1nnc([14*])s1', '[5*]N1CCCCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cccc... |
COc1cc(OC)c(C(O)c2ccccc2)cc1OC | {
"ESOL (logS)": -6.671042200000001,
"LogP": 2.794100000000001,
"Molecular Weight": 274.31600000000003,
"QED": 0.9104533508552739
} | C16H18O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[8*]C([8*])O', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[8*]C([8*])O', '[16*]c1cc([16*])c([16*])cc1[16*]', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
O=C1C[C@H](c2c(O)cc(C(=O)O)c3nc4cccc(O)c4nc23)Cc2nc3cccc(O)c3nc21 | {
"ESOL (logS)": -5.542192000000002,
"LogP": 3.4539000000000013,
"Molecular Weight": 468.42500000000024,
"QED": 0.2817282827014571
} | C25H16N4O6 | ['[15*][C@H]1CC(=O)c2nc3c(O)cccc3nc2C1', '[16*]c1cc(O)c([16*])c2nc3c(O)cccc3nc12', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cc(O)c([16*])c2nc3c(O)cccc3nc12', ['6', '16']], ['[15*][C@H]1CC(=O)c2nc3c(O)cccc3nc2C1', '[16*]c1cc(O)c([16*])c2nc3c(O)cccc3nc12', ['15', '16']]] |
C[NH+]1C[C@@](Cl)(NC(=O)C(C)(C)C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | {
"ESOL (logS)": -3.934595800000001,
"LogP": 2.192,
"Molecular Weight": 360.9090000000001,
"QED": 0.5296591558508503
} | C20H27ClN3O+ | ['[15*][C@@]1(Cl)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@]1(Cl)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1', ['5', '15']]] |
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C/N=C(\S)NC)c1)OC | {
"ESOL (logS)": -26.247825400000007,
"LogP": 7.700500000000011,
"Molecular Weight": 588.7920000000001,
"QED": 0.035389104769040225
} | C29H53N2O6PS | ['[4*]CCCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]OP(=O)(O)O[3*]', '[16*]c1cccc([16*])c1', '[8*]C/N=C(\\S)NC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OC', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C/N=C(\\S)NC', '[16*]c1cccc([16*])c1', ['8', '16']]... |
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C)C(=O)N3)cc1 | {
"ESOL (logS)": -5.531727,
"LogP": 2.7731200000000005,
"Molecular Weight": 331.39700000000005,
"QED": 0.9075534077264429
} | C16H17N3O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CN(C)C(=O)N2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CN(C)C(=O)N2', ['5', '16']]] |
Cc1cc(C)n2ncc(C(=O)NC(C)c3nc(CC(C)C)no3)c2n1 | {
"ESOL (logS)": -6.658641800000002,
"LogP": 2.418640000000001,
"Molecular Weight": 342.4030000000001,
"QED": 0.7644168878560671
} | C17H22N6O2 | ['[16*]c1cnn2c(C)cc(C)nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2c(C)cc(C)nc12', ['6', '16']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1 | {
"ESOL (logS)": -7.024649800000001,
"LogP": 2.2708000000000004,
"Molecular Weight": 416.4590000000002,
"QED": 0.6783660780248769
} | C19H20N4O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccc2nonc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccc2nonc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CCc1ccc2scc(CCNC(=O)NC)c2c1 | {
"ESOL (logS)": -6.011919600000001,
"LogP": 2.935200000000001,
"Molecular Weight": 262.378,
"QED": 0.8736383881345751
} | C14H18N2OS | ['[8*]CC', '[16*]c1ccc2scc([16*])c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[16*]c1ccc2scc([16*])c2c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc2scc([16*])c2c1', ['8', '16']]] |
Cc1cnn(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -7.635139200000003,
"LogP": 3.634520000000002,
"Molecular Weight": 344.418,
"QED": 0.5805639284747169
} | C21H20N4O | ['[9*]n1ncc(C)c1[14*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc(C)c1[14*]', ['6', '14']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[9*]n1ncc(C)c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
O=C(NC1CC1c1ccccc1)C1CCCN(c2cnccn2)C1 | {
"ESOL (logS)": -5.9590934,
"LogP": 2.3653000000000004,
"Molecular Weight": 322.41200000000003,
"QED": 0.9387092745690683
} | C19H22N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1ccccc1', '[5*]N1CCCC([15*])C1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1cnccn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCN1CCN(C(=O)C(C)Sc2nncs2)CC1 | {
"ESOL (logS)": -4.9250052,
"LogP": 1.1827999999999996,
"Molecular Weight": 286.4260000000001,
"QED": 0.7780834659757606
} | C11H18N4OS2 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nncs1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
CCCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)NC3=O)c2c1 | {
"ESOL (logS)": -10.950968600000003,
"LogP": 5.338600000000005,
"Molecular Weight": 467.36300000000017,
"QED": 0.36420554316810017
} | C24H23BrN2O3 | ['[8*]CCCCC', '[14*]c1[nH]c2ccc([16*])cc2c1C1=C(Br)C(=O)NC1=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCCCC', '[14*]c1[nH]c2ccc([16*])cc2c1C1=C(Br)C(=O)NC1=O', ['8', '16']], ['[14*]c1[nH]c2ccc([16*])cc2c1C1=C(Br)C(=O)NC1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(c1cnc2ccccn2c1=O)N1CCCCCC1c1ccco1 | {
"ESOL (logS)": -5.000099800000001,
"LogP": 3.0450000000000017,
"Molecular Weight": 337.379,
"QED": 0.7206673518156353
} | C19H19N3O3 | ['[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', '[5*]N1CCCCCC1[13*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', ['6', '16']], ['[5*]N1CCCCCC1[13*]', '[14*]c1ccco1', ['13', '14']]] |
Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5C(F)(F)F)CC4)cc3)oc12 | {
"ESOL (logS)": -9.735339400000004,
"LogP": 5.454400000000004,
"Molecular Weight": 519.5270000000003,
"QED": 0.3773088578546678
} | C28H24F3N5O2 | ['[14*]c1nc2cc(C#N)cc(C)c2o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc2cc(C#N)cc(C)c2o1', '[16*]c1ccc([16*])cc1', [... |
CN1CCN(C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N2CCN(C)CC2)CC1 | {
"ESOL (logS)": -5.967909200000005,
"LogP": -1.4295999999999947,
"Molecular Weight": 404.6060000000003,
"QED": 0.39364810891206137
} | C16H32N6O2S2 | ['[5*]N1CCN(C)CC1', '[1*]C(=O)[C@@H](N)C[4*]', '[11*]SS[11*]', '[1*]C(=O)[C@@H](N)C[4*]', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)[C@@H](N)C[4*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[4*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[4*]', '[11*]SS[11*]', ['4', '11']], ['[1*]C(=O)[C@@H](N)C[4*]', '[11*]SS[11*]', ['4', '11']]] |
O=C(O)Cc1cccc2c(=O)c3ccc(O)cc3oc12 | {
"ESOL (logS)": -4.035195,
"LogP": 2.2789,
"Molecular Weight": 270.24,
"QED": 0.6973380746584175
} | C15H10O5 | ['[8*]CC(=O)O', '[16*]c1cccc2c(=O)c3ccc(O)cc3oc12'] | [['[8*]CC(=O)O', '[16*]c1cccc2c(=O)c3ccc(O)cc3oc12', ['8', '16']]] |
CN1CCN(Cc2nc(-c3ccccn3)no2)CC1=O | {
"ESOL (logS)": -3.6139632,
"LogP": 0.40559999999999996,
"Molecular Weight": 273.29600000000005,
"QED": 0.8057644674725626
} | C13H15N5O2 | ['[5*]N1CCN(C)C(=O)C1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCN(C)C(=O)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1n[nH]c(C)c1NC(=O)C1Cc2ccccc2S1 | {
"ESOL (logS)": -4.374523400000001,
"LogP": 2.6820400000000006,
"Molecular Weight": 273.361,
"QED": 0.8841515085198397
} | C14H15N3OS | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Cc2ccccc2S1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2S1', ['6', '13']]] |
Cl.O=c1oc2c3ccc4ccccc4c3n(CCCN3CCCCC3)c2c2ccccc12 | {
"ESOL (logS)": -9.308960600000006,
"LogP": 6.351900000000006,
"Molecular Weight": 446.9780000000004,
"QED": 0.3224795520534516
} | C27H27ClN2O2 | ['Cl', '[9*]n1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21', '[4*]CCC[8*]', '[5*]N1CCCCC1'] | [['[4*]CCC[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21', ['8', '9']]] |
CC(C)N(Cc1ccccn1)C(=O)CCC(=O)c1ccccc1 | {
"ESOL (logS)": -8.9399324,
"LogP": 3.4817000000000027,
"Molecular Weight": 310.39699999999993,
"QED": 0.7356648616407173
} | C19H22N2O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1ccc(C(=O)NCCNc2ncccc2C#N)s1 | {
"ESOL (logS)": -6.217445,
"LogP": 2.1651,
"Molecular Weight": 286.36,
"QED": 0.8256979482529063
} | C14H14N4OS | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncccc1C#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']]] |
O=C1CCC[C@]2(c3ccccc3)O[C@H](COc3ccc(Cl)cc3)CN12 | {
"ESOL (logS)": -7.329942400000003,
"LogP": 3.983100000000004,
"Molecular Weight": 357.83700000000005,
"QED": 0.8302793051940723
} | C20H20ClNO3 | ['[13*][C@@H]1CN2C(=O)CCC[C@]2([13*])O1', '[16*]c1ccccc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1CN2C(=O)CCC[C@]2([13*])O1', ['8', '13']], ['[13*][C@@H]1CN2C(=O)CCC[C@]2([13*])O1', '[16*]c1ccccc1', ['13', '16']]] |
COc1cnc(-n2ccc(N)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12 | {
"ESOL (logS)": -7.096600000000002,
"LogP": 1.8952000000000002,
"Molecular Weight": 487.5200000000003,
"QED": 0.3236531953097344
} | C25H25N7O4 | ['[3*]OC', '[14*]c1ncc([16*])c2c([16*])c[nH]c12', '[9*]n1ccc(N)n1', '[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[3*]OC', '[14*]c1ncc([16*])c2c([16*])c[nH]c12', ['3', '16']], ['[1*]C(=O)C([6*])=O', '[14*]c1ncc([16*])c2c([16*])c[nH]c12', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*... |
O=C1NCCC12CN(c1ncccn1)CC2c1ccccc1 | {
"ESOL (logS)": -3.8146405999999993,
"LogP": 1.5866999999999993,
"Molecular Weight": 294.358,
"QED": 0.9135371843998438
} | C17H18N4O | ['[5*]N1CC([15*])C2(CCNC2=O)C1', '[14*]c1ncccn1', '[16*]c1ccccc1'] | [['[5*]N1CC([15*])C2(CCNC2=O)C1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N1CC([15*])C2(CCNC2=O)C1', '[16*]c1ccccc1', ['15', '16']]] |
NC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(C(F)(F)F)nc1 | {
"ESOL (logS)": -4.5779984,
"LogP": 2.1528,
"Molecular Weight": 349.31199999999995,
"QED": 0.9025857183765745
} | C17H14F3N3O2 | ['[6*]C(N)=O', '[5*]N1Cc2ccccc2CC1[13*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']]] |
Cc1n[nH]c(N)c1C(=O)Nc1c(Cl)cc(Cl)cc1Cl | {
"ESOL (logS)": -5.118466400000001,
"LogP": 3.5128200000000014,
"Molecular Weight": 319.57900000000006,
"QED": 0.7916461024300233
} | C11H9Cl3N4O | ['[16*]c1c(C)n[nH]c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(Cl)cc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(Cl)cc(Cl)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)n[nH]c1N', ['6', '16']]] |
CCc1onc(C)c1NC(=O)N(CC)Cc1ccc(OC)cc1 | {
"ESOL (logS)": -8.1908644,
"LogP": 3.6080200000000024,
"Molecular Weight": 317.389,
"QED": 0.8835133086016344
} | C17H23N3O3 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ... |
CC1(C(=O)Nc2cccc(F)c2)CC1(Cl)Cl | {
"ESOL (logS)": -4.922391200000002,
"LogP": 3.3481000000000014,
"Molecular Weight": 262.111,
"QED": 0.8134170817456826
} | C11H10Cl2FNO | ['[15*]C1(C)CC1(Cl)Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1(C)CC1(Cl)Cl', ['6', '15']]] |
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Cl)nc1 | {
"ESOL (logS)": -8.829544600000002,
"LogP": 6.041280000000002,
"Molecular Weight": 411.86100000000016,
"QED": 0.3875476295693734
} | C17H9ClF3N3S2 | ['[14*]c1cc([16*])c(C#N)c([14*])n1', '[8*]C(F)(F)F', '[14*]c1cccs1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c(C#N)c([14*])n1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1cc([16*])c(C#N)c([14*])n1', ['11', '14']], ['[14*]c1cc([16*])c(C#N)c([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
Cc1[nH]c(=O)c(C#N)c(C)c1CCc1nc(-c2ccc(C#N)cn2)no1 | {
"ESOL (logS)": -5.657508999999999,
"LogP": 1.9652999999999998,
"Molecular Weight": 346.35,
"QED": 0.7631741233414309
} | C18H14N6O2 | ['[16*]c1c(C)[nH]c(=O)c(C#N)c1C', '[8*]CC[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1'] | [['[8*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1c(C)[nH]c(=O)c(C#N)c1C', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1', ['14', '14']]] |
O=C(NCc1cnn(Cc2ccccc2)c1)C1CC=CCC1 | {
"ESOL (logS)": -6.936850200000002,
"LogP": 2.903900000000001,
"Molecular Weight": 295.38600000000014,
"QED": 0.8621843007154902
} | C18H21N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1 | {
"ESOL (logS)": -6.806270799999999,
"LogP": 1.7085000000000001,
"Molecular Weight": 340.30899999999997,
"QED": 0.6355180522754641
} | C14H15F3N6O | ['[4*]CCN', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16'... |
CN1C(=O)C2CCC1CN(C(=O)Cc1ccc(O)c(F)c1)C2 | {
"ESOL (logS)": -3.6816794,
"LogP": 1.1529999999999996,
"Molecular Weight": 306.33700000000005,
"QED": 0.8915422511853113
} | C16H19FN2O3 | ['[5*]N1CC2CCC(C1)N(C)C2=O', '[1*]C(=O)C[8*]', '[16*]c1ccc(O)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC2CCC(C1)N(C)C2=O', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(O)c(F)c1', ['8', '16']]] |
CC1(C)C2CCC(CCOc3ccc(CCC(N)(CO)CO)cc3)C1C2 | {
"ESOL (logS)": -10.259236200000002,
"LogP": 3.142500000000001,
"Molecular Weight": 361.5260000000001,
"QED": 0.631502057263804
} | C22H35NO3 | ['[15*]C1CCC2CC1C2(C)C', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CCC(N)(CO)CO'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[15*]C1CCC2CC1C2(C)C', ['8', '15']], ['[8*]CCC(N)(CO)CO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(C2NC(=O)NC(C)=C2C(=O)OCCC#N)ccc1O | {
"ESOL (logS)": -5.936149,
"LogP": 1.48558,
"Molecular Weight": 331.328,
"QED": 0.5550431933356422
} | C16H17N3O5 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[3*]O[3*]', '[4*]CCC#N'] | [['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC#N', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[16*]c1ccc(O)c([16*])c1', ['13', '16']]] |
CCCNc1ncnc(Nc2cccc(C)c2)c1N | {
"ESOL (logS)": -6.455127800000001,
"LogP": 2.9327200000000007,
"Molecular Weight": 257.341,
"QED": 0.7674636110160775
} | C14H19N5 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
Cc1nscc1C(=O)N(C)c1cccnc1N1CCCC1 | {
"ESOL (logS)": -5.320590200000002,
"LogP": 2.723320000000001,
"Molecular Weight": 302.40300000000013,
"QED": 0.8745032964311872
} | C15H18N4OS | ['[16*]c1csnc1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N([5*])C', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1csnc1C', ['6', '16']]] |
Cc1ccc(-n2sc3cc(F)ccc3c2=O)cc1 | {
"ESOL (logS)": -4.1945146000000015,
"LogP": 3.4997200000000026,
"Molecular Weight": 259.305,
"QED": 0.6552790790964047
} | C14H10FNOS | ['[16*]c1ccc(C)cc1', '[9*]n1sc2cc(F)ccc2c1=O'] | [['[9*]n1sc2cc(F)ccc2c1=O', '[16*]c1ccc(C)cc1', ['9', '16']]] |
O=C(CCC(O)c1ccc2c(c1)CCC2)NCc1ccncc1 | {
"ESOL (logS)": -7.5756504,
"LogP": 2.7003000000000013,
"Molecular Weight": 310.39699999999993,
"QED": 0.8621100315293914
} | C19H22N2O2 | ['[1*]C(=O)CCC([8*])O', '[16*]c1ccc2c(c1)CCC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([8*])O', '[16*]c1ccc2c(c1)CCC2', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=C(CSc1cc(N2CCCC2)ncn1)Nc1ccccc1F | {
"ESOL (logS)": -7.0613258000000005,
"LogP": 2.9467000000000008,
"Molecular Weight": 332.404,
"QED": 0.6737666559198003
} | C16H17FN4OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCCC1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[11*]S[11*]', '[14*]c1cc([14*])ncn1', ['11', '14']]] |
CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)s1 | {
"ESOL (logS)": -15.394163800000005,
"LogP": 6.006040000000007,
"Molecular Weight": 540.7030000000003,
"QED": 0.223666315905947
} | C29H32O6S2 | ['[8*][C@@H](C#CC)CC(=O)O', '[14*]c1ccc([14*])s1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[16*]c1cc(C)c([16*])c(C)c1', '[3*]O[3*]', '[4*]CCCS(C)(=O)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCS(C)(=O)=O', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([14*])s1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[8*][C@@H](C#CC)CC(=O)O', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16... |
O=C(COC(=O)c1c(F)cccc1Cl)NC1CCCC1 | {
"ESOL (logS)": -6.091980800000002,
"LogP": 2.694700000000001,
"Molecular Weight": 299.72900000000016,
"QED": 0.8697732589708751
} | C14H15ClFNO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl', ['6', '16']]] |
CCOC(=O)N1CCN(c2c(NCC3CCN(Cc4cccc(C)c4)CC3)c(=O)c2=O)CC1 | {
"ESOL (logS)": -8.692320800000001,
"LogP": 2.19362,
"Molecular Weight": 454.5710000000003,
"QED": 0.6424689615183573
} | C25H34N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])... |
COc1ccc(Cl)cc1N(C)C(=O)CCC(C)C | {
"ESOL (logS)": -7.441574400000002,
"LogP": 3.747600000000003,
"Molecular Weight": 269.772,
"QED": 0.8147760794503432
} | C14H20ClNO2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N([5*])C', '[1*]C(=O)CCC(C)C'] | [['[1*]C(=O)CCC(C)C', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']]] |
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C | {
"ESOL (logS)": -6.841212600000002,
"LogP": 3.7363000000000026,
"Molecular Weight": 455.37800000000016,
"QED": 0.5182603845449892
} | C23H28Cl2O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C', ['6', '15']]] |
O=C(NCc1cccc(Cl)c1)C1CCN(c2cnccn2)CC1 | {
"ESOL (logS)": -6.198641800000001,
"LogP": 2.6628000000000007,
"Molecular Weight": 330.8190000000001,
"QED": 0.9360060084358007
} | C17H19ClN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[5*]N1CCC([15*])CC1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=C(NC1CC1)c1ccc2nc3ccccc3c(=O)n2c1 | {
"ESOL (logS)": -3.8177907999999996,
"LogP": 1.7399,
"Molecular Weight": 279.299,
"QED": 0.7267162377019285
} | C16H13N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccc2nc3ccccc3c(=O)n2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2nc3ccccc3c(=O)n2c1', ['6', '16']]] |
CC(NC(=O)CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 | {
"ESOL (logS)": -9.929789800000002,
"LogP": 4.106500000000003,
"Molecular Weight": 427.85400000000004,
"QED": 0.6988055161600522
} | C20H21ClF3N3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ... |
COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccccc1)CCc1cc2c(cc1-3)OCO2 | {
"ESOL (logS)": -9.627044400000003,
"LogP": 4.495300000000004,
"Molecular Weight": 469.5170000000003,
"QED": 0.42145424638396134
} | C28H25N2O5+ | ['[3*]OC', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CC(=O)Nc1nc2ccc(NC(=O)C(C)NC(C)=O)cc2s1 | {
"ESOL (logS)": -5.3405328,
"LogP": 1.7177999999999995,
"Molecular Weight": 320.374,
"QED": 0.7982184342117048
} | C14H16N4O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']]] |
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | {
"ESOL (logS)": -9.337525800000002,
"LogP": 0.9331000000000054,
"Molecular Weight": 857.044,
"QED": 0.16648055582202043
} | C44H72O16 | ['[15*][C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1OC[C@H](O)[C@H](O)[C@H]1O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@H](CC[C... |
COc1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O | {
"ESOL (logS)": -5.321778400000001,
"LogP": 0.05849999999999972,
"Molecular Weight": 462.40700000000015,
"QED": 0.30180686401687024
} | C22H22O11 | ['[3*]OC', '[14*]c1oc2cc([16*])cc(O)c2c(=O)c1[16*]', '[16*]c1ccc(O)cc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[14*]c1oc2cc([16*])cc(O)c2c(=O)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[14*]c1oc2cc([16*])cc(O)c2c(=O)c1[16*]', ['3', '16']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[14*]c1oc2cc([16*])cc... |
COC(=O)C(C)NC(=O)c1cc(-c2ccccc2)nn1C | {
"ESOL (logS)": -5.0537697999999995,
"LogP": 1.3783999999999996,
"Molecular Weight": 287.319,
"QED": 0.8621723641702167
} | C15H17N3O3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nc2ncnn2c(C)c1CCC(=O)NC1(C)CC1 | {
"ESOL (logS)": -4.9444452000000005,
"LogP": 1.3424399999999999,
"Molecular Weight": 273.34000000000003,
"QED": 0.912172702318471
} | C14H19N5O | ['[16*]c1c(C)nc2ncnn2c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[15*]C1(C)CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C', ['8', '16']]] |
Cc1ccc(OC(C)C(=O)N2CCC(O)(C(F)(F)F)C2)cc1 | {
"ESOL (logS)": -5.204756,
"LogP": 2.2880200000000004,
"Molecular Weight": 317.307,
"QED": 0.9304157361681984
} | C15H18F3NO3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N1CCC([15*])(O)C1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCC([15*])(O)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[8*]C(F)(F)F', '[5*]N1CCC([15*])(O)C1', ['8', '15']]] |
O=C(Cc1cnccn1)c1ccc(C(=O)Cc2cnccn2)cc1 | {
"ESOL (logS)": -7.1916452,
"LogP": 2.1174,
"Molecular Weight": 318.336,
"QED": 0.6471182951352419
} | C18H14N4O2 | ['[6*]C(=O)C[8*]', '[14*]c1cnccn1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C[8*]', '[14*]c1cnccn1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[14*]c1cnccn1', ['8', '14']], ['[6*]C(=O)C[8*]', '[14*]c1cnccn1', ['8', '14']]] |
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc(CO[C@H]7[C@@H]([C@H]8COC(C)(C)O8)O[C@@H]8OC(C)(C)O[C@H]78)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -15.780671200000004,
"LogP": 7.84520000000001,
"Molecular Weight": 838.0959999999999,
"QED": 0.19075566252323697
} | C47H71N3O10 | ['[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[6*]C(=O)O', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[15*][C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1', ['3', '15']], ['[6*]C(=O... |
CN1CCN(C(=O)c2cn3cc(Cl)ccc3n2)CC1 | {
"ESOL (logS)": -2.9106456000000005,
"LogP": 1.3753,
"Molecular Weight": 278.74300000000005,
"QED": 0.7912101195691736
} | C13H15ClN4O | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[14*]c1cn2cc(Cl)ccc2n1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cc(Cl)ccc2n1', ['6', '14']]] |
COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)cc1OC | {
"ESOL (logS)": -11.816560600000003,
"LogP": 2.870120000000001,
"Molecular Weight": 531.6750000000003,
"QED": 0.487446873251209
} | C27H37N3O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1C... |
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