smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C... | {
"ESOL (logS)": -62.69585950000001,
"LogP": -8.809229999999944,
"Molecular Weight": 2588.0119999999965,
"QED": 0.016358263049728927
} | C112H183N31O35S2 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[13*][C@@H]1CSCc2cccc(c2)CSC[C@H]([15*])C(=O)N[C@@H](C)C(=O)N[C@... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[... |
Cc1cc(Br)cc(C)c1NCc1nnc(C(C)(C)C)o1 | {
"ESOL (logS)": -6.573024000000003,
"LogP": 4.358540000000003,
"Molecular Weight": 338.24900000000014,
"QED": 0.9034617434908125
} | C15H20BrN3O | ['[16*]c1c(C)cc(Br)cc1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[8*]C(C)(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(Br)cc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', ['8', '14']]] |
C=CCNC1Cc2cccc3nc(O)n(c23)C1.Cl | {
"ESOL (logS)": -4.485932799999999,
"LogP": 1.8639999999999994,
"Molecular Weight": 265.74399999999997,
"QED": 0.8332817006520608
} | C13H16ClN3O | ['[4*]CC=C', '[5*]N[5*]', '[15*]C1Cc2cccc3nc(O)n(c23)C1', 'Cl'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1Cc2cccc3nc(O)n(c23)C1', ['5', '15']]] |
Cc1ccc(N(C(=O)N(C)CCCN2CCC3(CCc4ccccc43)CC2)c2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -11.575478000000006,
"LogP": 6.833220000000008,
"Molecular Weight": 503.6370000000002,
"QED": 0.3685115186316264
} | C31H35F2N3O | ['[16*]c1ccc(C)cc1', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N1CCC2(CCc3ccccc32)CC1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC2(CCc3ccccc32)CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
COc1ccc(C(NC(=O)c2ccccc2)c2ccc3cccnc3c2O)cc1OC | {
"ESOL (logS)": -9.208168200000003,
"LogP": 4.477000000000003,
"Molecular Weight": 414.4610000000002,
"QED": 0.4863503615213985
} | C25H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc2cccnc2c1O', '[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*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[... |
Cc1cc(C(=O)CCC(=O)N(C)CC(=O)NC(C)C)c(C)s1 | {
"ESOL (logS)": -8.157394400000001,
"LogP": 2.31084,
"Molecular Weight": 324.4460000000001,
"QED": 0.7827632058479169
} | C16H24N2O3S | ['[16*]c1cc(C)sc1C', '[1*]C(=O)CCC([6*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)sc1C', ['6', '16']]] |
CC[C@@H](Nc1ccnc(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1 | {
"ESOL (logS)": -9.539583400000001,
"LogP": 4.123020000000003,
"Molecular Weight": 373.884,
"QED": 0.7636895876900919
} | C20H24ClN3O2 | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N1CC([15*])C1', '[6*]C(=O)O', '[16*]c1ccc(Cl)c(C)c1'] | [['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[6*]C(=O)O', '[5*]N1CC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[4*][C@@H]([8*])CC', '[16*]c1ccc(Cl)c(C)c1', ['8', '16']]] |
O=c1c2ccccc2nc(CSc2[nH]cnc3ncnc2-3)n1-c1ccccc1Cl | {
"ESOL (logS)": -7.3695460000000015,
"LogP": 3.949300000000002,
"Molecular Weight": 420.8850000000001,
"QED": 0.3495287466881596
} | C20H13ClN6OS | ['[9*]n1c([14*])nc2ccccc2c1=O', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1[nH]cnc2ncnc1-2', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1Cl', ['9', '16']], ['[11*]S[11*]', '[14*]c1[nH]cnc2ncnc1-2', ['11', '14']]] |
CCN1CNS(=O)(=O)c2cc(C(=O)OCCc3ccccc3)ccc21 | {
"ESOL (logS)": -6.7406310000000005,
"LogP": 2.1617999999999995,
"Molecular Weight": 360.435,
"QED": 0.8272305794873062
} | C18H20N2O4S | ['[4*]CC', '[5*]N1CNS(=O)(=O)c2cc([16*])ccc21', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC', '[5*]N1CNS(=O)(=O)c2cc([16*])ccc21', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CNS(=O)(=O)c2cc([16*])ccc21', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(O)c1c(C(=O)O)c(-c2ccc(Br)cc2)n2c1CSC2 | {
"ESOL (logS)": -6.163418600000002,
"LogP": 3.5183000000000018,
"Molecular Weight": 368.2080000000001,
"QED": 0.8667933566493796
} | C14H10BrNO4S | ['[6*]C(=O)O', '[14*]c1c([16*])c([16*])c2n1CSC2', '[6*]C(=O)O', '[16*]c1ccc(Br)cc1'] | [['[6*]C(=O)O', '[14*]c1c([16*])c([16*])c2n1CSC2', ['6', '16']], ['[6*]C(=O)O', '[14*]c1c([16*])c([16*])c2n1CSC2', ['6', '16']], ['[14*]c1c([16*])c([16*])c2n1CSC2', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
O=C(O)C(F)(F)F.O=c1cccnn1CC1CN(CC2CCCC2)Cc2nccn2C1 | {
"ESOL (logS)": -6.518053800000002,
"LogP": 2.3953000000000007,
"Molecular Weight": 441.45400000000035,
"QED": 0.7833711028548879
} | C20H26F3N5O3 | ['O=C(O)C(F)(F)F', '[9*]n1ncccc1=O', '[8*]C[8*]', '[5*]N1Cc2nccn2CC([15*])C1', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N1Cc2nccn2CC([15*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1ncccc1=O', ['8', '9']], ['[8*]C[8*]', '[5*]N1Cc2nccn2CC([15*])C1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CC[C@@H]1CCCCN1c1nc2c(C=O)c(C)nn2c2ccccc12 | {
"ESOL (logS)": -6.1055160000000015,
"LogP": 3.7723200000000032,
"Molecular Weight": 322.41200000000003,
"QED": 0.6887820657698364
} | C19H22N4O | ['[8*]CC', '[5*]N1CCCC[C@H]1[13*]', '[14*]c1nc2c(C=O)c(C)nn2c2ccccc12'] | [['[5*]N1CCCC[C@H]1[13*]', '[14*]c1nc2c(C=O)c(C)nn2c2ccccc12', ['5', '14']], ['[8*]CC', '[5*]N1CCCC[C@H]1[13*]', ['8', '13']]] |
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCc3ccoc3)/C(=C/OS(=O)(=O)[O-])CC[C@H]21.CN(C)c1n(C)c(=O)c2c([n+]1C)N(C)CN2C | {
"ESOL (logS)": -11.256470600000002,
"LogP": 5.351100000000005,
"Molecular Weight": 687.9479999999999,
"QED": 0.17160915246083672
} | C36H57N5O6S | ['[15*][C@H]1/C(=C/OS(=O)(=O)[O-])CC[C@H]2[C@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C', '[8*]CC[8*]', '[16*]c1ccoc1', '[5*]N(C)C', '[14*]c1n(C)c(=O)c2c([n+]1C)N(C)CN2C'] | [['[5*]N(C)C', '[14*]c1n(C)c(=O)c2c([n+]1C)N(C)CN2C', ['5', '14']], ['[8*]CC[8*]', '[15*][C@H]1/C(=C/OS(=O)(=O)[O-])CC[C@H]2[C@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccoc1', ['8', '16']]] |
Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(C)(C)C)n2C)CC3)no1 | {
"ESOL (logS)": -9.478882400000003,
"LogP": 4.6590200000000035,
"Molecular Weight": 439.6290000000002,
"QED": 0.4112421605450945
} | C24H33N5OS | ['[14*]c1cc(C)on1', '[5*]N1CCc2ccc([16*])cc2CC1', '[4*]CCC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[8*]C(C)(C)C'] | [['[4*]CCC[4*]', '[5*]N1CCc2ccc([16*])cc2CC1', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1cc(C)on1', '[5*]N1CCc2ccc([16*])cc2CC1', ['14', '16']]] |
Cc1cc(O)cc(O[C@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)c1 | {
"ESOL (logS)": -2.336907599999999,
"LogP": -1.1206800000000006,
"Molecular Weight": 286.28,
"QED": 0.477169703570881
} | C13H18O7 | ['[16*]c1cc(C)cc(O)c1', '[3*]O[3*]', '[13*]C1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*]C1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1cc(C)cc(O)c1', ['3', '16']], ['[8*]CO', '[13*]C1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['8', '13']]] |
COC(=O)c1sc(NC(=O)C(C)Oc2ccc(C)cc2)nc1C | {
"ESOL (logS)": -7.0113616000000025,
"LogP": 2.9525400000000017,
"Molecular Weight": 334.3970000000001,
"QED": 0.8507288465505718
} | C16H18N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']]] |
Cc1cnccc1-n1nc(C(C)C)nc1-c1onc2ccccc12 | {
"ESOL (logS)": -6.102543200000001,
"LogP": 3.9023200000000022,
"Molecular Weight": 319.368,
"QED": 0.5725224942752516
} | C18H17N5O | ['[16*]c1ccncc1C', '[9*]n1nc([14*])nc1[14*]', '[8*]C(C)C', '[14*]c1onc2ccccc12'] | [['[8*]C(C)C', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccncc1C', ['9', '16']], ['[9*]n1nc([14*])nc1[14*]', '[14*]c1onc2ccccc12', ['14', '14']]] |
Cc1nn(C)c(C)c1CCC(=O)NCC(C)c1ccccc1 | {
"ESOL (logS)": -7.692738800000001,
"LogP": 2.8894400000000013,
"Molecular Weight": 299.418,
"QED": 0.8912747975107391
} | C18H25N3O | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[4*]CC([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12 | {
"ESOL (logS)": -7.908632200000004,
"LogP": 4.980200000000004,
"Molecular Weight": 360.5010000000001,
"QED": 0.6886246252111426
} | C24H28N2O | ['[4*]CCCC', '[5*]N1CCC2([15*])CC1Cc1[nH]c3ccccc3c12', '[16*]c1cccc(O)c1'] | [['[4*]CCCC', '[5*]N1CCC2([15*])CC1Cc1[nH]c3ccccc3c12', ['4', '5']], ['[5*]N1CCC2([15*])CC1Cc1[nH]c3ccccc3c12', '[16*]c1cccc(O)c1', ['15', '16']]] |
COc1ccc(CCN2CCC[C@H]2COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -13.512241000000005,
"LogP": 6.815100000000006,
"Molecular Weight": 470.44000000000005,
"QED": 0.3428011039122829
} | C27H29Cl2NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c... |
CCc1ccc(NCCOc2cccc(N)c2)cc1 | {
"ESOL (logS)": -7.632286800000001,
"LogP": 3.3221000000000016,
"Molecular Weight": 256.349,
"QED": 0.6153997351452957
} | C16H20N2O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(N)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc1 | {
"ESOL (logS)": -7.664178800000003,
"LogP": 4.769720000000003,
"Molecular Weight": 374.3960000000001,
"QED": 0.5374438468578634
} | C22H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(O)c1', '[14*]c1nc2cc(C)ccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc2cc(C)ccc2o1', '[16*]c1ccc([16*])c(O)c1', ['14', '16']]] |
CN(C)S(=O)(=O)NC1CCc2cc(Cl)ccc21 | {
"ESOL (logS)": -4.651271599999999,
"LogP": 1.7233,
"Molecular Weight": 274.773,
"QED": 0.9124807579170001
} | C11H15ClN2O2S | ['CN(C)S(=O)(=O)NC1CCc2cc(Cl)ccc21'] | [] |
CC(C(=O)Nc1ccccc1Cl)S(=O)(=O)c1nccs1 | {
"ESOL (logS)": -6.0914336,
"LogP": 2.5974000000000004,
"Molecular Weight": 330.818,
"QED": 0.9344572891372571
} | C12H11ClN2O3S2 | ['[1*]C(=O)C(C)S(=O)(=O)c1nccs1', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C(C)S(=O)(=O)c1nccs1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
O=C(Nc1ccc2c(c1)OCO2)C1CC1c1ccco1 | {
"ESOL (logS)": -5.1447014,
"LogP": 2.7505000000000006,
"Molecular Weight": 271.272,
"QED": 0.9320396741640709
} | C15H13NO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[15*]C1CC1[15*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
CCC(C(=O)N1CCOCC1)N(c1ccccc1F)S(C)(=O)=O | {
"ESOL (logS)": -6.185662600000001,
"LogP": 1.2291,
"Molecular Weight": 344.4080000000001,
"QED": 0.8057224737456243
} | C15H21FN2O4S | ['[1*]C(=O)C([4*])CC', '[5*]N1CCOCC1', '[5*]N([5*])[5*]', '[16*]c1ccccc1F', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([4*])CC', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C([4*])CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
CC1Cc2ccccc2N1CCNS(=O)(=O)c1cccnc1 | {
"ESOL (logS)": -6.3189598,
"LogP": 1.8111000000000002,
"Molecular Weight": 317.41399999999993,
"QED": 0.91343662903182
} | C16H19N3O2S | ['[5*]N1c2ccccc2CC1C', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1'] | [['[4*]CC[4*]', '[5*]N1c2ccccc2CC1C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']]] |
CCOCC(=O)NC1Cc2cc(OC)c(OC)cc2C1O | {
"ESOL (logS)": -6.162274999999999,
"LogP": 0.8145999999999993,
"Molecular Weight": 295.335,
"QED": 0.8121067827292684
} | C15H21NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1Cc2cc([16*])c([16*])cc2C1O', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[15*]C1Cc2cc([16*])c([16*])cc2C1O', ['3', '16']], ['[3*]OC', '[15*]C1Cc2cc([16*])c([16*])cc2C1O', ['3', '16']], ['[5*]N[5*]', '[15*]C1Cc2cc([16*])c([16*])cc2C1O', ['5', '15']]] |
Cc1cnc(NC(=O)Nc2cc(Cl)ccc2C)s1 | {
"ESOL (logS)": -5.293085800000001,
"LogP": 4.057340000000002,
"Molecular Weight": 281.768,
"QED": 0.8721187851296337
} | C12H12ClN3OS | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']]] |
Cc1nc2ncc(-c3ccnc(N4CCCC4)n3)c(C)n2n1 | {
"ESOL (logS)": -3.8221241999999993,
"LogP": 1.7983399999999996,
"Molecular Weight": 295.34999999999997,
"QED": 0.7175854683683661
} | C15H17N7 | ['[16*]c1cnc2nc(C)nn2c1C', '[14*]c1ccnc([14*])n1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1cnc2nc(C)nn2c1C', ['14', '16']]] |
Br.COc1cc(OC)c(-c2cn3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl | {
"ESOL (logS)": -9.448164400000007,
"LogP": 5.697000000000005,
"Molecular Weight": 567.9120000000004,
"QED": 0.40308177812045387
} | C25H32BrClN4O4 | ['Br', '[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[14*]c1cn2ccc([16*])cc2n1', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N1CCCN([5*])CC1', '[14*]c1cn2ccc([16*])cc2n1', ['5', '16... |
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1nc2cc3ccccc3cc2[nH]1 | {
"ESOL (logS)": -4.3296934,
"LogP": 0.8738000000000001,
"Molecular Weight": 394.3870000000001,
"QED": 0.4075636661645747
} | C20H18N4O5 | ['[9*]n1cc([16*])c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[8*]CO', '[14*]c1nc2cc3ccccc3cc2[nH]1'] | [['[8*]CO', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc([16*])c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']], ['[14*]c1nc2cc3ccccc3cc2[nH]1', '[9*]n1cc([16*])c(=O)[nH]c1=O', ['14', '16']]] |
O=C(Nc1cc(Cl)ccc1O)c1cnns1 | {
"ESOL (logS)": -3.7973752,
"LogP": 2.1494,
"Molecular Weight": 255.686,
"QED": 0.8065736065621922
} | C9H6ClN3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1O', '[14*]c1cnns1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']]] |
COCC(C)NC(C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1 | {
"ESOL (logS)": -9.330733200000001,
"LogP": 3.952720000000002,
"Molecular Weight": 346.85800000000006,
"QED": 0.7976359038826454
} | C19H23ClN2O2 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1nc(-c2ccc(Cl)cc2)c(Sc2ccc(OC)cc2)c(-c2ccc(N(C)C)cc2)c1C#N | {
"ESOL (logS)": -13.329672600000006,
"LogP": 7.565180000000006,
"Molecular Weight": 516.0660000000003,
"QED": 0.24104996570277762
} | C29H26ClN3O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc([14*])c(C#N)c([16*])c1[16*]', '[16*]c1ccc(Cl)cc1', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c(C#N)c([16*])c1[16*]', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c(C#N)c([16*])c1[16*]', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ... |
Cn1cnc2c(N3CC[NH2+]CC3)nccc21 | {
"ESOL (logS)": -1.1949318000000002,
"LogP": -0.648299999999999,
"Molecular Weight": 218.28399999999996,
"QED": 0.6919161377297234
} | C11H16N5+ | ['[14*]c1nccc2c1ncn2C', '[5*]N1CC[NH2+]CC1'] | [['[5*]N1CC[NH2+]CC1', '[14*]c1nccc2c1ncn2C', ['5', '14']]] |
COC(=O)c1cc(CNc2ccccc2N2CCCC2=O)c[nH]1 | {
"ESOL (logS)": -6.6871394,
"LogP": 2.5402000000000005,
"Molecular Weight": 313.357,
"QED": 0.8319571271072088
} | C17H19N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])c[nH]1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
COc1cc2c(C(=O)c3ccccc3)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C | {
"ESOL (logS)": -10.028602200000005,
"LogP": 5.250700000000006,
"Molecular Weight": 457.52600000000035,
"QED": 0.2911685051257692
} | C28H27NO5 | ['[3*]OC', '[16*]c1cc2c([16*])c3c4c(cc([16*])c([16*])c4c2cc1[16*])CCN3C', '[6*]C([6*])=O', '[16*]c1ccccc1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c([16*])c3c4c(cc([16*])c([16*])c4c2cc1[16*])CCN3C', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])c3c4c(cc([16*])c([16*])c4c2cc1[16*])CCN3C', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])c3c4c(cc([16*])c([16*])c4c2cc1[16*])CCN3C', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])c3c4c(cc([16*])c([16*])c4... |
CCNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 | {
"ESOL (logS)": -6.6747496,
"LogP": 2.2614,
"Molecular Weight": 318.39799999999997,
"QED": 0.9193596820511571
} | C16H18N2O3S | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CC(=O)c1ccc(NC(=O)C(C)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 | {
"ESOL (logS)": -9.6035526,
"LogP": 2.6232999999999995,
"Molecular Weight": 438.52800000000025,
"QED": 0.6160267343756539
} | C24H30N4O4 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]... |
CC(C)CC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)CC1 | {
"ESOL (logS)": -9.955664000000004,
"LogP": 4.6162000000000045,
"Molecular Weight": 499.59000000000026,
"QED": 0.38832734186830786
} | C29H30FN5O2 | ['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[9*]n1ncc2c([16*])cc([14*])nc21'... |
CCN(CC(C)(C)O)C(=O)Nc1cnn(-c2ccccc2F)c1 | {
"ESOL (logS)": -6.791024600000001,
"LogP": 2.6361000000000008,
"Molecular Weight": 320.36800000000005,
"QED": 0.889525597369991
} | C16H21FN4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)(C)O', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)(C)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']]] |
COc1ccc(OCCNC(=O)c2ccccc2C)cc1 | {
"ESOL (logS)": -7.5569512,
"LogP": 2.8124200000000013,
"Molecular Weight": 285.343,
"QED": 0.8302188394978549
} | C17H19NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
Fc1cccc(/C=N/Nc2ccccn2)c1 | {
"ESOL (logS)": -4.810453200000001,
"LogP": 2.6667000000000005,
"Molecular Weight": 215.23100000000002,
"QED": 0.6309420066433232
} | C12H10FN3 | ['Fc1cccc(/C=N/Nc2ccccn2)c1'] | [] |
Cc1ccnc(CN2CCOc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1 | {
"ESOL (logS)": -7.454057800000003,
"LogP": 3.780420000000003,
"Molecular Weight": 430.3860000000001,
"QED": 0.6270968561685603
} | C21H17F3N4O3 | ['[14*]c1nccc(C)n1', '[8*]C[8*]', '[10*]N1CCOc2cnc([14*])cc2C1=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[10*]N1CCOc2cnc([14*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1nccc(C)n1', ['8', '14']], ['[10*]N1CCOc2cnc([14*])cc2C1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1 | {
"ESOL (logS)": -8.914914400000004,
"LogP": 4.214120000000003,
"Molecular Weight": 523.8740000000003,
"QED": 0.4847384280400461
} | C23H18ClF4N5O3 | ['[14*]c1noc(C)n1', '[16*]c1cc(Cl)cc(F)c1[16*]', '[5*]NC1CCc2cc([16*])cnc21', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC1CCc2cc([16*])cnc21', ['1', '5']], ['[1*]C(=O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[14*]c1noc(C)n1', '[16*]c1cc(Cl)cc(F)c1[16*]', ['14', '16']], ['[16*]c1cc(Cl)cc(F)c1[16*]', '[5*]NC1CCc2cc([... |
OCN1C2=NCN(Cc3ccc(Cl)cc3)CN2c2ccccc21 | {
"ESOL (logS)": -5.405468600000001,
"LogP": 2.703000000000001,
"Molecular Weight": 328.80300000000005,
"QED": 0.940433858825029
} | C17H17ClN4O | ['[5*]N1CN=C2N(CO)c3ccccc3N2C1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N1CN=C2N(CO)c3ccccc3N2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)C(=O)C1C(=O)CCCC1=O | {
"ESOL (logS)": -2.976131799999999,
"LogP": 1.1498,
"Molecular Weight": 182.21899999999994,
"QED": 0.6017769517161378
} | C10H14O3 | ['[6*]C(=O)C(C)C', '[15*]C1C(=O)CCCC1=O'] | [['[6*]C(=O)C(C)C', '[15*]C1C(=O)CCCC1=O', ['6', '15']]] |
NC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)nc2)[nH]1)c1nc(CO)cs1 | {
"ESOL (logS)": -7.2911944,
"LogP": 2.1087,
"Molecular Weight": 377.8570000000001,
"QED": 0.4906751834123282
} | C16H16ClN5O2S | ['[4*][C@@H]([8*])CN', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])[nH]1', '[16*]c1ccc(Cl)nc1', '[14*]c1csc([14*])n1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CN', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])[nH]1', ['6', '14']], ['[4*][C@@H]([8*])CN', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CO', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1ccc([14*])[nH]1', '[16*]c1ccc(Cl)nc1', ['14', '16']... |
O=C(NCCCN1CCOCC1)c1ccsc1 | {
"ESOL (logS)": -5.543127,
"LogP": 1.2002000000000002,
"Molecular Weight": 254.35500000000002,
"QED": 0.8028516667781724
} | C12H18N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
Cc1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1 | {
"ESOL (logS)": -4.7819988,
"LogP": 1.19662,
"Molecular Weight": 251.31100000000004,
"QED": 0.8569266224097976
} | C11H13N3O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cn[nH]c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cn[nH]c1', ['8', '16']]] |
O=C(NCc1c(F)cccc1F)c1csc(-c2cnccn2)n1 | {
"ESOL (logS)": -6.233706000000001,
"LogP": 2.808300000000001,
"Molecular Weight": 332.335,
"QED": 0.7976247202423543
} | C15H10F2N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)cccc1F', '[14*]c1csc([14*])n1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[14*]c1csc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
COc1cccc(-c2nnc(NC(=O)c3ccccc3F)o2)c1 | {
"ESOL (logS)": -6.3224436000000015,
"LogP": 3.1366000000000014,
"Molecular Weight": 313.288,
"QED": 0.8004082559611134
} | C16H12FN3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccnc(N2CCN(C(=O)c3ccc(N(C)C)nn3)CC2)n1 | {
"ESOL (logS)": -4.592292200000001,
"LogP": 0.30360000000000054,
"Molecular Weight": 343.39100000000013,
"QED": 0.783457161163569
} | C16H21N7O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']]] |
COc1cc(CN2CCc3c(cc(CN4CCCC4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1 | {
"ESOL (logS)": -11.321563100000004,
"LogP": 5.589890000000006,
"Molecular Weight": 501.6020000000002,
"QED": 0.4584343986321799
} | C30H32FN3O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[8*]C[8*]', '[10*]N1CCc2c([16*])cc([16*])cc2C1=O', '[4*]C[8*]', '[5*]N1CCCC1=N', '[16*]c1ccc(F)cc1C', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC1=N', ['4', '5']], ['[8*]C[8*]', '[10*]N1CCc2c([16*])cc([16*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[10*]N1CCc2c([16*])cc(... |
NC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 | {
"ESOL (logS)": -7.810454200000001,
"LogP": 1.8836999999999997,
"Molecular Weight": 452.5360000000002,
"QED": 0.5930412111233035
} | C23H24N4O4S | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2ccccc2c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(NCCCCOc1ccc(F)cc1)c1cn2cccnc2n1 | {
"ESOL (logS)": -8.2079134,
"LogP": 2.4574000000000007,
"Molecular Weight": 328.34700000000004,
"QED": 0.6765749393334127
} | C17H17FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']]] |
COc1c2ccccc2nn1-c1ccccc1 | {
"ESOL (logS)": -4.423913600000001,
"LogP": 3.0341000000000014,
"Molecular Weight": 224.26299999999998,
"QED": 0.6686284207347574
} | C14H12N2O | ['[3*]OC', '[9*]n1nc2ccccc2c1[14*]', '[16*]c1ccccc1'] | [['[3*]OC', '[9*]n1nc2ccccc2c1[14*]', ['3', '14']], ['[9*]n1nc2ccccc2c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(CCN2CC(C(N)=O)CC2=O)cc1 | {
"ESOL (logS)": -5.2623608,
"LogP": 0.5715,
"Molecular Weight": 262.30899999999997,
"QED": 0.8428984889223629
} | C14H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(Cc1ccc2c(c1)nc(C(C)C)n2C)(OC)OC | {
"ESOL (logS)": -7.5470358,
"LogP": 2.832200000000001,
"Molecular Weight": 292.379,
"QED": 0.7680619851718494
} | C16H24N2O3 | ['[3*]OC', '[4*]C([4*])([4*])C[8*]', '[14*]c1nc2cc([16*])ccc2n1C', '[8*]C(C)C', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[4*]C([4*])([4*])C[8*]', ['3', '4']], ['[3*]OC', '[4*]C([4*])([4*])C[8*]', ['3', '4']], ['[3*]OC', '[4*]C([4*])([4*])C[8*]', ['3', '4']], ['[8*]C(C)C', '[14*]c1nc2cc([16*])ccc2n1C', ['8', '14']], ['[4*]C([4*])([4*])C[8*]', '[14*]c1nc2cc([16*])ccc2n1C', ['8', '16']]] |
CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(O)c(OC)c1 | {
"ESOL (logS)": -5.3775142,
"LogP": 1.7567000000000002,
"Molecular Weight": 322.3860000000001,
"QED": 0.5755389037416787
} | C15H18N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(=S)NC1[13*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)C1=C(C)NC(=S)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[1*]C(=O)C1=C(C)NC(=S)NC1[13*]', '[16*]c1ccc(O)c([16*])c1', ['13', '16']]] |
CN(CC(=O)NCC(=O)NC1CC1)C(=O)c1cccs1 | {
"ESOL (logS)": -5.850643799999999,
"LogP": 0.21489999999999987,
"Molecular Weight": 295.364,
"QED": 0.78754604976618
} | C13H17N3O3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CC(C)CC1COc2cccc(NCCO)c2S(=O)(=O)N1 | {
"ESOL (logS)": -5.7023294,
"LogP": 1.1762,
"Molecular Weight": 314.407,
"QED": 0.7593619595262099
} | C14H22N2O4S | ['[8*]CC(C)C', '[13*]C1COc2cccc([16*])c2S(=O)(=O)N1', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*]C1COc2cccc([16*])c2S(=O)(=O)N1', ['5', '16']], ['[8*]CC(C)C', '[13*]C1COc2cccc([16*])c2S(=O)(=O)N1', ['8', '13']]] |
O=C(NCc1cccnc1)C1CCCN(C(=O)Nc2cccs2)C1 | {
"ESOL (logS)": -6.242670000000001,
"LogP": 2.703400000000001,
"Molecular Weight": 344.44000000000005,
"QED": 0.895421479200781
} | C17H20N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccs1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '... |
CS(=O)(=O)NCc1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1 | {
"ESOL (logS)": -9.988008200000003,
"LogP": 2.918400000000001,
"Molecular Weight": 470.5510000000003,
"QED": 0.5382341976755284
} | C23H26N4O5S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1noc([14*])n1', '[5*]N1CCCC[C@@H]1[13*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCCC[C@@H]1[13*]', '[14*... |
Cc1ccc(C(=O)N2CC(C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)cc1 | {
"ESOL (logS)": -7.2704748000000015,
"LogP": 3.5105200000000023,
"Molecular Weight": 417.55600000000015,
"QED": 0.7633143380390724
} | C20H23N3O3S2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CC(C)S/C1=N\\c1cccc(S([12*])(=O)=O)c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CC(C)S/C1=N\\c1cccc(S([12*])(=O)=O)c1', ['1', '5']], ['[5*]N(C)C', '[5*]N1CC(C)S/C1=N\\c1cccc(S([12*])(=O)=O)c1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
COC(=O)CC1CCCCN1C(=O)C#Cc1ccccc1 | {
"ESOL (logS)": -4.1399756,
"LogP": 1.9823000000000002,
"Molecular Weight": 285.34299999999996,
"QED": 0.6164162746320013
} | C17H19NO3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C#Cc1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C#Cc1ccccc1', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
COc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)c1 | {
"ESOL (logS)": -10.647996000000003,
"LogP": 4.097000000000003,
"Molecular Weight": 478.53000000000026,
"QED": 0.3780078729677572
} | C24H22N4O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([... |
COc1ccc(CC(=O)NCc2ccccc2Cl)cc1OC | {
"ESOL (logS)": -8.024828600000001,
"LogP": 3.2161000000000017,
"Molecular Weight": 319.78800000000007,
"QED": 0.8890348821864799
} | C17H18ClNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1 | {
"ESOL (logS)": -5.756641400000001,
"LogP": 2.3485199999999997,
"Molecular Weight": 323.3990000000001,
"QED": 0.8708072305925207
} | C13H13N3O3S2 | ['[14*]c1nnc(C)s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
CC(C)c1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1 | {
"ESOL (logS)": -11.506202400000003,
"LogP": 6.429700000000006,
"Molecular Weight": 576.0470000000001,
"QED": 0.26872028977185053
} | C31H28ClF2N5O2 | ['[8*]C(C)C', '[9*]n1ccc([14*])n1', '[16*]c1ccc([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]C(C)C', '[9*]n1ccc([14*])n1', [... |
CCCCC(O)CCCCCCCc1ccc(O)c(C)n1 | {
"ESOL (logS)": -12.323182800000003,
"LogP": 4.529820000000005,
"Molecular Weight": 293.45099999999996,
"QED": 0.5893187017200411
} | C18H31NO2 | ['[8*]CCCCCCCC(O)CCCC', '[14*]c1ccc(O)c(C)n1'] | [['[8*]CCCCCCCC(O)CCCC', '[14*]c1ccc(O)c(C)n1', ['8', '14']]] |
CN(C)C(=O)c1ccc(CNC(=O)NCc2cccnc2)cc1 | {
"ESOL (logS)": -6.2698766,
"LogP": 1.7827999999999997,
"Molecular Weight": 312.373,
"QED": 0.8836022909440578
} | C17H20N4O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']],... |
CCN(CCO)c1ncnc(Nc2ccccc2)c1N | {
"ESOL (logS)": -6.4019379999999995,
"LogP": 1.6209999999999998,
"Molecular Weight": 273.34000000000003,
"QED": 0.74108268296744
} | C14H19N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1cccc(C(=O)c2ccc(N(C)C)c3ccccc23)c1 | {
"ESOL (logS)": -7.106939400000001,
"LogP": 4.145400000000003,
"Molecular Weight": 305.377,
"QED": 0.6783168281773626
} | C20H19NO2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[6*]C([6*])=O', '[16*]c1ccc([16*])c2ccccc12', '[5*]N(C)C'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])c2ccccc12', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c2ccccc12', ['6', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@... | {
"ESOL (logS)": -69.95377160000002,
"LogP": -9.736599999999934,
"Molecular Weight": 2441.9079999999985,
"QED": 0.02735152196392388
} | C110H189N31O31 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '... | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1',... |
Cc1noc(COC(=O)COc2ccccc2C(C)(C)C)n1 | {
"ESOL (logS)": -6.7935088000000015,
"LogP": 2.797720000000001,
"Molecular Weight": 304.34600000000006,
"QED": 0.7907192278693151
} | C16H20N2O4 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)C(NC(=O)NC1CCCc2occc21)c1ccccc1 | {
"ESOL (logS)": -7.215665600000002,
"LogP": 4.353500000000003,
"Molecular Weight": 312.41299999999995,
"QED": 0.8813606588339875
} | C19H24N2O2 | ['[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCCc2occc21', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCCc2occc21', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(C)C', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1cccc(OCc2ccccc2)c1)N1CCOCC1C1CC1 | {
"ESOL (logS)": -7.649455800000002,
"LogP": 3.516600000000002,
"Molecular Weight": 337.41900000000015,
"QED": 0.8378852945837081
} | C21H23NO3 | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
COc1ccc(Cl)c(NC(=O)CCc2cnn(C)c2)c1 | {
"ESOL (logS)": -6.702916800000001,
"LogP": 2.6534000000000004,
"Molecular Weight": 293.754,
"QED": 0.9218674058834418
} | C14H16ClN3O2 | ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
Cc1nn(CC(=O)N(C)CCC(F)(F)F)c(C)c1Cl | {
"ESOL (logS)": -6.063197800000001,
"LogP": 2.564140000000001,
"Molecular Weight": 297.70799999999997,
"QED": 0.856488527854769
} | C11H15ClF3N3O | ['[9*]n1nc(C)c(Cl)c1C', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]CCC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C', ['8', '9']]] |
Cc1cc(C)cc(-c2nnc(-c3ccccc3COc3ccc(Cl)cc3)o2)c1 | {
"ESOL (logS)": -9.638683200000003,
"LogP": 6.252840000000004,
"Molecular Weight": 390.8700000000001,
"QED": 0.40359153916524343
} | C23H19ClN2O2 | ['[16*]c1cc(C)cc(C)c1', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*]', '[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*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cc(C)cc(C)c1', ['14', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1ccc(/C(=N/O)N(C)Cc2ccco2)c(Oc2cc(Cl)ccc2Cl)n1 | {
"ESOL (logS)": -9.033317400000003,
"LogP": 5.349920000000004,
"Molecular Weight": 406.26900000000006,
"QED": 0.26773822502786443
} | C19H17Cl2N3O3 | ['[5*]N(C)/C(=N\\O)c1ccc(C)nc1[14*]', '[4*]C[8*]', '[14*]c1ccco1', '[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[3*]O[3*]', '[5*]N(C)/C(=N\\O)c1ccc(C)nc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)/C(=N\\O)c1ccc(C)nc1[14*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1cc(C(=O)NCCN(C(C)C)C(C)C)cc(OC)c1C | {
"ESOL (logS)": -9.231500400000002,
"LogP": 2.8608200000000013,
"Molecular Weight": 322.4490000000001,
"QED": 0.7994345499055295
} | C18H30N2O3 | ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5... |
COC(=O)CCCNc1ncccc1[N+](=O)[O-] | {
"ESOL (logS)": -6.1548191999999995,
"LogP": 1.3548999999999995,
"Molecular Weight": 239.23100000000002,
"QED": 0.3483055299365301
} | C10H13N3O4 | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[14*]c1ncccc1[N+](=O)[O-]'] | [['[1*]C(=O)CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[N+](=O)[O-]', ['5', '14']]] |
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.Cl | {
"ESOL (logS)": -5.355014799999999,
"LogP": 1.3398999999999994,
"Molecular Weight": 339.819,
"QED": 0.6623099492932575
} | C17H22ClNO4 | ['[15*][C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C', '[3*]O[3*]', '[1*]C(=O)[C@@H]([8*])CO', '[16*]c1ccccc1', 'Cl'] | [['[1*]C(=O)[C@@H]([8*])CO', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C', ['3', '15']], ['[1*]C(=O)[C@@H]([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
CCS(=O)(=O)c1cccc(C(=O)Nc2ccc3scnc3c2)c1 | {
"ESOL (logS)": -6.657470600000002,
"LogP": 3.342200000000002,
"Molecular Weight": 346.43300000000005,
"QED": 0.7859114615199189
} | C16H14N2O3S2 | ['[16*]c1cccc(S(=O)(=O)CC)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2scnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2scnc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(S(=O)(=O)CC)c1', ['6', '16']]] |
CCc1ccc(-c2ccc(C(=O)NCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 | {
"ESOL (logS)": -9.622652600000002,
"LogP": 4.8396000000000035,
"Molecular Weight": 412.53300000000013,
"QED": 0.6086564664303242
} | C27H28N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[C@H]1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[C@H]1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
C[C@H](OC(=O)CNC(=O)OC(C)(C)C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O | {
"ESOL (logS)": -12.991557,
"LogP": 2.5499,
"Molecular Weight": 557.6000000000004,
"QED": 0.22623802591556574
} | C28H35N3O9 | ['[4*][C@H](C(=O)O)[C@@H]([4*])C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@H](C(=O)O)[C@@H]([4... |
Cc1occc1S(=O)(=O)Cc1nc(C2CC2)n[nH]1 | {
"ESOL (logS)": -5.0424966,
"LogP": 1.55742,
"Molecular Weight": 267.30999999999995,
"QED": 0.9075600801203134
} | C11H13N3O3S | ['[8*]CS(=O)(=O)c1ccoc1C', '[14*]c1n[nH]c([14*])n1', '[15*]C1CC1'] | [['[8*]CS(=O)(=O)c1ccoc1C', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[15*]C1CC1', ['14', '15']]] |
O=C(Cc1cccc2cccnc12)Nc1ccc2c(c1)CCC2 | {
"ESOL (logS)": -6.1966984000000025,
"LogP": 3.9047000000000027,
"Molecular Weight": 302.3770000000001,
"QED": 0.7968814644638094
} | C20H18N2O | ['[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
CC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(Br)cn1 | {
"ESOL (logS)": -6.6072732,
"LogP": 3.054400000000001,
"Molecular Weight": 378.22599999999994,
"QED": 0.8558579223619804
} | C16H16BrN3O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[5*]N[5*]', '[14*]c1ccc(Br)cn1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']]] |
Nc1nc(-c2ccccc2F)ncc1C(=O)Nc1ccccc1 | {
"ESOL (logS)": -5.5393952,
"LogP": 3.1172000000000013,
"Molecular Weight": 308.316,
"QED": 0.7787064970514871
} | C17H13FN4O | ['[14*]c1ncc([16*])c(N)n1', '[16*]c1ccccc1F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[14*]c1ncc([16*])c(N)n1', '[16*]c1ccccc1F', ['14', '16']]] |
O=C(CSc1ccccn1)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 | {
"ESOL (logS)": -4.9849548000000015,
"LogP": -0.5241999999999989,
"Molecular Weight": 371.4840000000001,
"QED": 0.6963383685467064
} | C15H21N3O4S2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccccn1', '[5*]N1CCN([5*])[C@H]2CS(=O)(=O)C[C@H]21', '[4*]CCO'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])[C@H]2CS(=O)(=O)C[C@H]21', ['1', '5']], ['[4*]CCO', '[5*]N1CCN([5*])[C@H]2CS(=O)(=O)C[C@H]21', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CS(=O)(=O)N1CCN(c2cc(N3CCCC3)ncn2)CC1 | {
"ESOL (logS)": -3.6945402,
"LogP": 0.15839999999999987,
"Molecular Weight": 311.41100000000006,
"QED": 0.7918121083101575
} | C13H21N5O2S | ['[12*]S(C)(=O)=O', '[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', '[5*]N1CCCC1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1cc([14*])ncn1', ['5', '14']]] |
N#Cc1c(F)c(Cl)c(Nc2ccccc2)c(C#N)c1F | {
"ESOL (logS)": -5.438217200000001,
"LogP": 4.1051600000000015,
"Molecular Weight": 289.672,
"QED": 0.8465610780248657
} | C14H6ClF2N3 | ['[16*]c1c(Cl)c(F)c(C#N)c(F)c1C#N', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[16*]c1c(Cl)c(F)c(C#N)c(F)c1C#N', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COCCNC(=O)N(C)Cc1nc2cc(C(=O)N(C)C)ccc2n1C | {
"ESOL (logS)": -6.7076248,
"LogP": 1.0628999999999995,
"Molecular Weight": 347.4190000000001,
"QED": 0.792735630221311
} | C17H25N5O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2n1C', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2n1C', ['6', '16']], ... |
COc1cc(Nc2ncc(-c3ccccc3)o2)c(F)cc1-c1cnco1 | {
"ESOL (logS)": -8.335666400000003,
"LogP": 4.887900000000003,
"Molecular Weight": 351.3370000000001,
"QED": 0.551878221613899
} | C19H14FN3O3 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[5*]N[5*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1', '[14*]c1cnco1'] | [['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cnco1', '[16*]c1cc([16*])c(F)cc1[16*]', ['14', '16']]] |
CNS(=O)(=O)c1ccc(CNC(=O)Nc2cc(C)on2)cc1 | {
"ESOL (logS)": -5.787121000000001,
"LogP": 1.2128199999999996,
"Molecular Weight": 324.362,
"QED": 0.7648889904629864
} | C13H16N4O4S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[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*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
N#CCCN(CCC#N)c1ncnc(N2CCCCC2)c1N | {
"ESOL (logS)": -6.6683702,
"LogP": 1.68286,
"Molecular Weight": 299.38200000000006,
"QED": 0.851280612436965
} | C15H21N7 | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CCC#N', '[14*]c1ncnc([14*])c1N', '[5*]N1CCCCC1'] | [['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N1CCCCC1', '[14*]c1ncnc([14*])c1N', ['5', '14']]] |
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