smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc2cc(CNC(=O)C(=O)c3c(C)[nH]c4ccccc34)ccc2[nH]1 | {
"ESOL (logS)": -6.983530600000001,
"LogP": 3.7651400000000015,
"Molecular Weight": 345.40200000000004,
"QED": 0.38886588190400734
} | C21H19N3O2 | ['[16*]c1ccc2[nH]c(C)cc2c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2[nH]c(C)cc2c1', ['8', '16']]] |
Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 | {
"ESOL (logS)": -8.477334000000003,
"LogP": 3.8950200000000015,
"Molecular Weight": 538.9470000000002,
"QED": 0.21687521156369846
} | C20H15ClN4O8S2 | ['[9*]n1[nH]c(C)c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1=O', '[16*]c1cc(S(=O)(=O)O)ccc1Cl'] | [['[9*]n1[nH]c(C)c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1=O', '[16*]c1cc(S(=O)(=O)O)ccc1Cl', ['9', '16']]] |
S=C(S)OC1C[C@H]2C[C@@H]1[C@H]1CCC[C@H]12 | {
"ESOL (logS)": -3.7146804000000007,
"LogP": 3.0424000000000015,
"Molecular Weight": 228.38199999999998,
"QED": 0.5454853189675203
} | C11H16OS2 | ['[3*]OC(=S)S', '[15*]C1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]21'] | [['[3*]OC(=S)S', '[15*]C1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]21', ['3', '15']]] |
Cc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)nc1 | {
"ESOL (logS)": -6.274093600000001,
"LogP": 3.981220000000002,
"Molecular Weight": 328.37500000000006,
"QED": 0.6186214868190111
} | C20H16N4O | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cnc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cnc2ccccc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN1C(=O)Cc1cccs1 | {
"ESOL (logS)": -6.918986200000001,
"LogP": 2.3266999999999998,
"Molecular Weight": 372.4460000000001,
"QED": 0.874726021555447
} | C19H20N2O4S | ['[5*]N1CCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC1([13*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC1([13*])C', ['6', '13']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Cc1ccccc1NC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -21.671446400000004,
"LogP": 4.603920000000006,
"Molecular Weight": 825.9639999999999,
"QED": 0.0485836999298132
} | C44H55N7O9 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H](CCCC[4*])C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N([5*])C', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[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*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](CCCC[4*])C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3... |
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-n3ccnc3)ccc2-c2n[nH]cc2C1C1CC1 | {
"ESOL (logS)": -8.527000200000003,
"LogP": 4.941200000000003,
"Molecular Weight": 485.49100000000016,
"QED": 0.44384680261133713
} | C23H18F3N5O2S | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N1c2cc([16*])ccc2-c2n[nH]cc2C1C1CC1', '[9*]n1ccnc1'] | [['[5*]N1c2cc([16*])ccc2-c2n[nH]cc2C1C1CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccnc1', '[5*]N1c2cc([16*])ccc2-c2n[nH]cc2C1C1CC1', ['9', '16']]] |
COc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 | {
"ESOL (logS)": -13.494164800000005,
"LogP": 7.525600000000005,
"Molecular Weight": 557.2640000000002,
"QED": 0.12148777737059963
} | C23H13Cl2F3N2O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)cc(Cl)c1[16*]', '[3*]O[3*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1cc(Cl)cc(Cl)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)cc(Cl)c1[16*]', ['7', '7']], ['[8*]C(F... |
N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4cccs4)CC3)C2=O)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.012631500000001,
"LogP": 4.352270000000003,
"Molecular Weight": 525.5970000000002,
"QED": 0.39675128727109
} | C24H30F3N5O3S | ['[16*]c1cccc(C(=N)N)c1', '[10*]N1CCCCN([10*])C1=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1cccs1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[10*]N1CCCCN([10*])C1=O', '[5*]N1CCC([15*])CC1', ['10', '15']], ['[10*]N1CCCCN([10*])C1=O', '[16*]c1cccc(C(=N)N)c1', ['10', '16']]] |
COc1cc(C(C)=O)ccc1OC(=O)N1CCOCC1 | {
"ESOL (logS)": -4.5507544,
"LogP": 1.7288,
"Molecular Weight": 279.29200000000003,
"QED": 0.7883070439668071
} | C14H17NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CCn1nc(C)c2cc3c(C)nn(CC)c3cc21 | {
"ESOL (logS)": -4.4752844,
"LogP": 3.0426400000000013,
"Molecular Weight": 242.32599999999996,
"QED": 0.692089772949236
} | C14H18N4 | ['[8*]CC', '[9*]n1nc(C)c2cc3c(C)nn([9*])c3cc21', '[8*]CC'] | [['[8*]CC', '[9*]n1nc(C)c2cc3c(C)nn([9*])c3cc21', ['8', '9']], ['[8*]CC', '[9*]n1nc(C)c2cc3c(C)nn([9*])c3cc21', ['8', '9']]] |
CC(C)(C)[C@@H](C#N)NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O | {
"ESOL (logS)": -6.0508401,
"LogP": 2.5036700000000005,
"Molecular Weight": 344.44000000000005,
"QED": 0.8338879047915908
} | C17H20N4O2S | ['[4*][C@H](C#N)C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=S)[nH]c2ccccc2c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C#N)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=S)[nH]c2ccccc2c1=O', ['8', '9']]] |
CCN(CC)CCCC(C)NCc1ccc(OC)c(OCc2ccccc2)c1 | {
"ESOL (logS)": -14.585105800000003,
"LogP": 4.874300000000004,
"Molecular Weight": 384.56400000000014,
"QED": 0.533897469780642
} | C24H36N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCC([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N... |
O=C(CCC(=O)c1cccs1)Nc1nc(-c2ccc[nH]2)cs1 | {
"ESOL (logS)": -8.2676354,
"LogP": 3.8013000000000012,
"Molecular Weight": 331.422,
"QED": 0.67464100620144
} | C15H13N3O2S2 | ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccc[nH]1', ['14', '14']]] |
CCN(CC)c1ccc(NC(=O)c2sccc2-n2cnnn2)cn1 | {
"ESOL (logS)": -7.212078199999999,
"LogP": 2.2173,
"Molecular Weight": 343.416,
"QED": 0.7380821350245341
} | C15H17N7OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[9*]n1cnnn1', '[14*]c1sc... |
COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(OC)nc4C)cc3s1)CCNC2 | {
"ESOL (logS)": -12.688703800000003,
"LogP": 4.614120000000003,
"Molecular Weight": 537.7110000000002,
"QED": 0.25419043627385735
} | C27H31N5O3S2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', '[14*]c1nc2ccc([16*])cc2s1', '[14*]c1ccc([16*])c(C)n1', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ccc([16*])c(C)n1', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', ['5', '14']], ['[14*]c1nc2ccc([16*])cc2s1', '[14*]c1s... |
CCc1ccsc1C(=O)NCC(=O)NC(C)C | {
"ESOL (logS)": -5.772888,
"LogP": 1.5649000000000002,
"Molecular Weight": 254.355,
"QED": 0.8375819893857935
} | C12H18N2O2S | ['[8*]CC', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[8*]CC', '[14*]c1sccc1[16*]', ['8', '16']]] |
C[C@H]1CCCN1[C@H]1CC[C@H](c2ccc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)c(F)c2)CC1 | {
"ESOL (logS)": -8.817753600000007,
"LogP": 6.090200000000007,
"Molecular Weight": 513.6980000000004,
"QED": 0.4908311454334831
} | C30H44FN3O3 | ['[5*]N1CCC[C@@H]1C', '[15*][C@H]1CC[C@H]([15*])CC1', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCC2(CC1)CCN([10*])C2=O', '[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*]N1CCC2(CC1)CCN([10*])C2=O', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCC[C@@H]1C', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[5*]N1CCC2(CC1)CCN([10*])C2=O', '[16*]c1ccc([16*])c(F)c1', ['10', '16']], ['[15*][C@H]1CC[C@H]([15... |
O=c1[nH]c(CSc2ccc3ccccc3n2)nc2ccsc12 | {
"ESOL (logS)": -6.091404600000001,
"LogP": 3.8251000000000017,
"Molecular Weight": 325.41800000000006,
"QED": 0.5817063289111937
} | C16H11N3OS2 | ['[14*]c1nc2ccsc2c(=O)[nH]1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ccc2ccccc2n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc2ccsc2c(=O)[nH]1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccc2ccccc2n1', ['11', '14']]] |
CC(Oc1cccc(C#N)c1)C(=O)OCCc1cccnc1 | {
"ESOL (logS)": -7.366303599999999,
"LogP": 2.5064800000000007,
"Molecular Weight": 296.3259999999999,
"QED": 0.7657996430820319
} | C17H16N2O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(C#N)c1', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']], ['[4*]CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COC(=O)c1cccc(CCNC(=O)Nc2cccn(C)c2=O)c1 | {
"ESOL (logS)": -6.0877502,
"LogP": 1.5361,
"Molecular Weight": 329.35600000000005,
"QED": 0.8143426451106167
} | C17H19N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccn(C)c1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccn(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8'... |
CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1cccc2cccnc12 | {
"ESOL (logS)": -8.382258000000002,
"LogP": 5.648300000000003,
"Molecular Weight": 390.2950000000001,
"QED": 0.2708023014463776
} | C18H13Cl2N3OS | ['[11*]S/C(=N/Nc1ccc(Cl)cc1Cl)C(C)=O', '[16*]c1cccc2cccnc12'] | [['[11*]S/C(=N/Nc1ccc(Cl)cc1Cl)C(C)=O', '[16*]c1cccc2cccnc12', ['11', '16']]] |
CCC(C)(C)NCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1 | {
"ESOL (logS)": -11.698396600000002,
"LogP": 5.114080000000004,
"Molecular Weight": 544.6010000000001,
"QED": 0.3793433913593372
} | C27H32F4N8 | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc([14*])nc1[14*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCC([15*])CC1', '[14*]c1ncnc(N)c1C#N'] | [['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc(N)c1C#N', ['5', '14']], ['[4*]CC[8*]', '[9*]n1cc([14*])nc1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[9*]n1cc([14*])nc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '1... |
COc1ccc2cc(NC(=O)C3COC4C=CC=CC4O3)cnc2c1 | {
"ESOL (logS)": -5.311965600000001,
"LogP": 2.4605000000000006,
"Molecular Weight": 338.36300000000006,
"QED": 0.930896814141539
} | C19H18N2O4 | ['[3*]OC', '[16*]c1cnc2cc([16*])ccc2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COC2C=CC=CC2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cnc2cc([16*])ccc2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cnc2cc([16*])ccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1COC2C=CC=CC2O1', ['6', '13']]] |
COc1cc(CNC(=O)c2ccc(Br)cc2F)ccn1 | {
"ESOL (logS)": -6.479550800000002,
"LogP": 2.921800000000001,
"Molecular Weight": 339.16400000000004,
"QED": 0.9319272958499102
} | C14H12BrFN2O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CC(C)(C)CC(=O)N1CCC[C@@H]1C(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1 | {
"ESOL (logS)": -7.936467400000002,
"LogP": 3.714800000000002,
"Molecular Weight": 395.5070000000002,
"QED": 0.8072370748687758
} | C22H29N5O2 | ['[1*]C(=O)CC(C)(C)C', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1n[nH]c([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['6', '13']], ['[14*]c1n[nH]c([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccc([16*])c1'... |
COC(=O)CCCn1cc(C(F)(F)F)ccc1=O | {
"ESOL (logS)": -5.314722,
"LogP": 1.8203,
"Molecular Weight": 263.215,
"QED": 0.7784096372622348
} | C11H12F3NO3 | ['[3*]OC', '[1*]C(=O)CCC[8*]', '[9*]n1cc([16*])ccc1=O', '[8*]C(F)(F)F'] | [['[1*]C(=O)CCC[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])ccc1=O', ['8', '16']]] |
CCCCOCCNC(=O)Nc1ncccc1C | {
"ESOL (logS)": -7.7150246,
"LogP": 2.32822,
"Molecular Weight": 251.33,
"QED": 0.7309866512854141
} | C13H21N3O2 | ['[4*]CCCC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']]] |
CC(Oc1ccc(Cl)cc1)C(=O)NCCS(N)(=O)=O | {
"ESOL (logS)": -6.108540199999999,
"LogP": 0.5119999999999998,
"Molecular Weight": 306.771,
"QED": 0.7997858183249721
} | C11H15ClN2O4S | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CCS(N)(=O)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']]] |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3cncc(Br)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC | {
"ESOL (logS)": -10.002075200000002,
"LogP": 3.8789000000000025,
"Molecular Weight": 656.5110000000001,
"QED": 0.2967401646588549
} | C29H26BrN3O8S | ['[3*]OC', '[5*]NC(=S)N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', '[1*]C([6*])=O', '[16*]c1cncc(Br)c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['1', '5']], ['[3*]OC', '[5*]NC(=S)N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['3', '16']], ['[3*]OC', '[5*]NC(=S)N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*]... |
O=C(N1CCN(CCO)CC1)C1(c2ccc(Cl)cc2)CCC1 | {
"ESOL (logS)": -5.733449200000001,
"LogP": 1.8982000000000003,
"Molecular Weight": 322.8360000000001,
"QED": 0.9204976886848583
} | C17H23ClN2O2 | ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCO', '[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
Cc1ccc2oc(=O)c3ccc(-c4cc5c(ccc6ccccc65)oc4=O)nc3c2c1 | {
"ESOL (logS)": -6.276554400000004,
"LogP": 5.576220000000005,
"Molecular Weight": 405.40900000000016,
"QED": 0.26385190860534763
} | C26H15NO4 | ['[14*]c1ccc2c(=O)oc3ccc(C)cc3c2n1', '[16*]c1cc2c(ccc3ccccc32)oc1=O'] | [['[14*]c1ccc2c(=O)oc3ccc(C)cc3c2n1', '[16*]c1cc2c(ccc3ccccc32)oc1=O', ['14', '16']]] |
COc1cc(C(=O)NC(c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2O)cc(OC)c1OC | {
"ESOL (logS)": -10.668885200000004,
"LogP": 4.867700000000005,
"Molecular Weight": 522.9410000000003,
"QED": 0.3538226465651952
} | C27H23ClN2O7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc2c(c1)OCO2', '[16*]c1cc(Cl)c2cccnc2c1O', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16... |
CCCN[C@H]1CC[C@H](Nc2cccc3cnccc23)CC1 | {
"ESOL (logS)": -7.460422800000003,
"LogP": 3.9575000000000022,
"Molecular Weight": 283.4190000000001,
"QED": 0.8718965742865229
} | C18H25N3 | ['[4*]CCC', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[16*]c1cccc2cnccc12'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']]] |
O=C(Nc1nnc(-c2ccc(Br)cc2)s1)C1CC1 | {
"ESOL (logS)": -5.829201600000001,
"LogP": 3.3161000000000014,
"Molecular Weight": 324.2030000000001,
"QED": 0.9422305989680595
} | C12H10BrN3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1ccc(Br)cc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
Cn1cc(C(=O)NCCCc2nc3ccccc3[nH]2)c(C(C)(C)C)n1 | {
"ESOL (logS)": -7.111141600000002,
"LogP": 2.956500000000001,
"Molecular Weight": 339.44300000000015,
"QED": 0.7018158963059157
} | C19H25N5O | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1nc2ccccc2[nH]1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
CCOC(=O)c1ccc(NC(=O)c2ccccc2NC(C)=O)cc1 | {
"ESOL (logS)": -7.104002400000001,
"LogP": 3.0740000000000007,
"Molecular Weight": 326.35200000000003,
"QED": 0.827057078680885
} | C18H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16... |
Cc1ccc(C(=O)Cn2c(=O)n3nc(C)nc3c3ccccc32)c(C)c1 | {
"ESOL (logS)": -5.608604800000002,
"LogP": 2.852360000000002,
"Molecular Weight": 346.3900000000001,
"QED": 0.5349938419976684
} | C20H18N4O2 | ['[16*]c1ccc(C)cc1C', '[6*]C(=O)C[8*]', '[9*]n1c(=O)n2nc(C)nc2c2ccccc21'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c(=O)n2nc(C)nc2c2ccccc21', ['8', '9']]] |
C=C(c1cccnc1)c1cc2c3c(c1)CCN3C(=O)CC2 | {
"ESOL (logS)": -4.777693800000001,
"LogP": 2.9784000000000015,
"Molecular Weight": 276.339,
"QED": 0.8445514223644222
} | C18H16N2O | ['C=C(c1cccnc1)c1cc2c3c(c1)CCN3C(=O)CC2'] | [] |
COc1cccc2c(=O)c(-c3nn[nH]n3)c[nH]c12 | {
"ESOL (logS)": -2.8175851999999995,
"LogP": 0.7167999999999997,
"Molecular Weight": 243.22600000000003,
"QED": 0.6907427653539151
} | C11H9N5O2 | ['[3*]OC', '[16*]c1c[nH]c2c([16*])cccc2c1=O', '[14*]c1nn[nH]n1'] | [['[3*]OC', '[16*]c1c[nH]c2c([16*])cccc2c1=O', ['3', '16']], ['[14*]c1nn[nH]n1', '[16*]c1c[nH]c2c([16*])cccc2c1=O', ['14', '16']]] |
N#Cc1nc(-c2ccc(Cl)cc2)oc1NCC1CCCO1 | {
"ESOL (logS)": -6.465519200000002,
"LogP": 3.457580000000002,
"Molecular Weight": 303.74900000000014,
"QED": 0.9362598744932993
} | C15H14ClN3O2 | ['[14*]c1nc(C#N)c([14*])o1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1nc(C#N)c([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccs1 | {
"ESOL (logS)": -8.479367400000001,
"LogP": 3.6681000000000017,
"Molecular Weight": 368.46200000000005,
"QED": 0.7218105430217744
} | C19H20N4O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc([16*])c1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c... |
CC(C)(C)OC(=O)N1CC2CCn3cnnc3C2C1 | {
"ESOL (logS)": -2.1771887999999997,
"LogP": 1.6323,
"Molecular Weight": 264.329,
"QED": 0.7143197932961798
} | C13H20N4O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC2CCn3cnnc3C2C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC2CCn3cnnc3C2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
C/C(=N\OCC(=O)N(C)C)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.5475894,
"LogP": 2.1688,
"Molecular Weight": 254.717,
"QED": 0.6104553777840006
} | C12H15ClN2O2 | ['[3*]O/N=C(\\C)c1ccc(Cl)cc1', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O/N=C(\\C)c1ccc(Cl)cc1', '[1*]C(=O)C[4*]', ['3', '4']]] |
CCCN1CCC(N2C(=O)Nc3ccccc3C2c2ccccc2)CC1 | {
"ESOL (logS)": -7.602440600000003,
"LogP": 4.497900000000004,
"Molecular Weight": 349.4780000000001,
"QED": 0.882117007213796
} | C22H27N3O | ['[4*]CCC', '[5*]N1CCC([15*])CC1', '[10*]N1C(=O)Nc2ccccc2C1c1ccccc1'] | [['[4*]CCC', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[10*]N1C(=O)Nc2ccccc2C1c1ccccc1', '[5*]N1CCC([15*])CC1', ['10', '15']]] |
CC(=O)Nc1cc(C(=O)CSc2nc(C)c(C)c(C)n2)ccc1O | {
"ESOL (logS)": -7.069370600000001,
"LogP": 3.0408600000000017,
"Molecular Weight": 345.42400000000004,
"QED": 0.3744432522615563
} | C17H19N3O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nc(C)c(C)c(C)n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(C)c(C)c(C)n1', ['11', '14']]] |
Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCC2)c1 | {
"ESOL (logS)": -7.770743000000002,
"LogP": 3.8692400000000022,
"Molecular Weight": 342.43900000000014,
"QED": 0.896941373721936
} | C20H26N2O3 | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', '[8*]C(C)C', '[8*]C[8*]', '[15*]C1CCC1'] | [['[3*]O[3*]', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', ['8', '16']]] |
CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | {
"ESOL (logS)": -13.368955200000006,
"LogP": 0.8394000000000084,
"Molecular Weight": 888.0860000000001,
"QED": 0.07032682722522622
} | C43H53N9O8S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[6*]C(N)=O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]CCCCN', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[6*]C(N)=O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['6',... |
Cc1ccsc1CNc1cc2c(cc1Cl)NC(=O)C2 | {
"ESOL (logS)": -5.949774800000001,
"LogP": 3.8166200000000012,
"Molecular Weight": 292.7910000000001,
"QED": 0.9028645248001652
} | C14H13ClN2OS | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc2c(cc1Cl)NC(=O)C2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1Cl)NC(=O)C2', ['5', '16']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']]] |
CC(C)=CCOc1cc2oc(C)cc(=O)c2c(O)c1OCC=C(C)C | {
"ESOL (logS)": -8.852446000000004,
"LogP": 4.4970200000000045,
"Molecular Weight": 344.40700000000015,
"QED": 0.7816221427637957
} | C20H24O5 | ['[7*]=C(C)C', '[4*]CC=[7*]', '[3*]O[3*]', '[16*]c1cc2oc(C)cc(=O)c2c(O)c1[16*]', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)C'] | [['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2oc(C)cc(=O)c2c(O)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2oc(C)cc(=O)c2c(O)c1[16*]', ['3', '16']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']], ['[4*]CC=[7*]', '[7*]=C(C)C', ['7', '7']]] |
Cc1nc2ccc(NC(=O)NCc3nnc4ccccn34)cc2s1 | {
"ESOL (logS)": -5.500600800000001,
"LogP": 2.969120000000001,
"Molecular Weight": 338.396,
"QED": 0.6013586139212836
} | C16H14N6OS | ['[16*]c1ccc2nc(C)sc2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[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*]c1ccc2nc(C)sc2c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
O=c1[nH]c2nccnc2c(=O)n1CCc1ccccc1 | {
"ESOL (logS)": -3.7824861999999992,
"LogP": 0.7224999999999995,
"Molecular Weight": 268.27599999999995,
"QED": 0.7587084044465516
} | C14H12N4O2 | ['[9*]n1c(=O)[nH]c2nccnc2c1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[9*]n1c(=O)[nH]c2nccnc2c1=O', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCc1noc(C2=CCC(C)N(C)C2)n1 | {
"ESOL (logS)": -5.5824002,
"LogP": 2.5196000000000005,
"Molecular Weight": 235.331,
"QED": 0.8038880749672512
} | C13H21N3O | ['[8*]CCCC', '[14*]c1noc(C2=CCC(C)N(C)C2)n1'] | [['[8*]CCCC', '[14*]c1noc(C2=CCC(C)N(C)C2)n1', ['8', '14']]] |
COc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -9.873045000000005,
"LogP": 6.1448200000000055,
"Molecular Weight": 471.5820000000001,
"QED": 0.3784597894694684
} | C27H25N3O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[9*]n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[9*]n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cc1cc(C(=O)NC2CC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12 | {
"ESOL (logS)": -9.001617600000003,
"LogP": 5.198620000000004,
"Molecular Weight": 405.8850000000001,
"QED": 0.4961437595266721
} | C23H20ClN3O2 | ['[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[8*]C[8*]', '[14*]c1cc2cc(Cl)cc([16*])c2o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])cc1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc2cc(Cl)cc([16*])c2o1', ['8', '16']], ['[14*]c1cc2cc(Cl)cc([16*])c2o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1cc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)O | {
"ESOL (logS)": -11.476682000000002,
"LogP": 2.7018000000000004,
"Molecular Weight": 536.5400000000003,
"QED": 0.3001229921890762
} | C22H20N2O10S2 | ['[3*]OC', '[12*]S(=O)(=O)c1cc(S([12*])(=O)=O)c([16*])cc1[16*]', '[3*]OC', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(S([12*])(=O)=O)c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc(S([12*])(=O)=O)c([16*])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(S([12*])(=O)=O)c([16*])cc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(S([12*])(=O)=O)c([16*])cc1[16*]', ['5', '12']... |
C#CCN(c1ccccc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | {
"ESOL (logS)": -8.4587012,
"LogP": 2.3401000000000005,
"Molecular Weight": 391.3610000000001,
"QED": 0.4016739635165593
} | C16H13N3O7S | ['[4*]CC#C', '[5*]N([5*])[5*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CCNC(=O)NC1(c2ccc(Br)cc2)CC1 | {
"ESOL (logS)": -5.354746800000001,
"LogP": 2.7573000000000016,
"Molecular Weight": 283.16900000000004,
"QED": 0.8795574235984579
} | C12H15BrN2O | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CC1', '[16*]c1ccc(Br)cc1', ['15', '16']]] |
COCCn1c(C)cc(C(=O)CSc2ncccc2C#N)c1C | {
"ESOL (logS)": -8.552037600000002,
"LogP": 2.9930200000000013,
"Molecular Weight": 329.42500000000007,
"QED": 0.5768471822565524
} | C17H19N3O2S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ncccc1C#N'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[11*]S[11*]', '[14*]c1ncccc1C#N', ['11', '14']]] |
CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc3c2C(=O)N(CCC(=O)O)CC(C)(C)O3)cc1 | {
"ESOL (logS)": -9.359866000000002,
"LogP": 2.740500000000001,
"Molecular Weight": 538.6050000000004,
"QED": 0.4841929599227451
} | C27H34N6O6 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', '[5*]N1CC2CCC(C1)O2', '[8*]CCC(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC2CCC(C1)O2', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCC(=O)O', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=... |
CCCC1CN(C(=O)Nc2ccc(-c3csc(C)n3)cc2)CCO1 | {
"ESOL (logS)": -7.227233200000002,
"LogP": 4.151320000000003,
"Molecular Weight": 345.46800000000013,
"QED": 0.9054418220693217
} | C18H23N3O2S | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc(C)n1'] | [['[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(O)Cc1ccccc1Oc1c(Cl)c(Cl)cc(Cl)c1Cl | {
"ESOL (logS)": -8.474715400000001,
"LogP": 5.719600000000002,
"Molecular Weight": 366.02700000000004,
"QED": 0.704469651619148
} | C14H8Cl4O3 | ['[8*]CC(=O)O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1c(Cl)c(Cl)cc(Cl)c1Cl'] | [['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(Cl)c(Cl)cc(Cl)c1Cl', ['3', '16']], ['[8*]CC(=O)O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cn1c(CCC(=O)N2CC[C@@H](O)[C@@H](O)C2)cc2ccccc21 | {
"ESOL (logS)": -4.209668799999999,
"LogP": 1.0649999999999995,
"Molecular Weight": 302.374,
"QED": 0.8909965728606744
} | C17H22N2O3 | ['[14*]c1cc2ccccc2n1C', '[1*]C(=O)CC[8*]', '[5*]N1CC[C@@H](O)[C@@H](O)C1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC[C@@H](O)[C@@H](O)C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cc2ccccc2n1C', ['8', '14']]] |
CCC(C)NC(=O)c1ccc2c(c1)N(C)C(=O)CO2 | {
"ESOL (logS)": -4.411478799999999,
"LogP": 1.5701,
"Molecular Weight": 262.30899999999997,
"QED": 0.8991755622234961
} | C14H18N2O3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)N(C)C(=O)CO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)N(C)C(=O)CO2', ['6', '16']]] |
c1cc(Cc2ccc(-c3ccsc3)cc2)ccn1 | {
"ESOL (logS)": -6.258961800000002,
"LogP": 4.400900000000003,
"Molecular Weight": 251.354,
"QED": 0.6719898754591875
} | C16H13NS | ['[16*]c1ccncc1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccsc1'] | [['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccsc1', ['16', '16']]] |
CC(=O)N[C@H](CC(N)=O)C(=O)O | {
"ESOL (logS)": -2.5079602000000008,
"LogP": -1.5488999999999988,
"Molecular Weight": 174.156,
"QED": 0.4789015010522508
} | C6H10N2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*][C@H](CC(N)=O)C(=O)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](CC(N)=O)C(=O)O', '[5*]N[5*]', ['4', '5']]] |
CC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1 | {
"ESOL (logS)": -10.021086000000002,
"LogP": 4.911800000000004,
"Molecular Weight": 339.4600000000001,
"QED": 0.6125170853831489
} | C20H21NO2S | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccco1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC([8*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccn4)cc3)c2)c1 | {
"ESOL (logS)": -9.069734400000002,
"LogP": 3.1975000000000016,
"Molecular Weight": 413.43700000000007,
"QED": 0.48317861692390746
} | C23H19N5O3 | ['[6*]C(N)=O', '[16*]c1cncc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1... |
CS(=O)(=O)c1ccc(CNC(=O)Nc2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -6.501735200000001,
"LogP": 3.065200000000001,
"Molecular Weight": 338.81600000000003,
"QED": 0.8991875780426506
} | C15H15ClN2O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[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*]c1cccc(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
COc1ccccc1NC(=O)CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -11.307209400000003,
"LogP": 4.913800000000004,
"Molecular Weight": 480.5670000000001,
"QED": 0.35770061030629496
} | C24H20N2O5S2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(S(=O)(=O)c2ccccc2)c([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(S(=O)(=O)c2ccccc2)c([14*])o1', ['11', '14']], ['[14*]c1nc(S(=O)(=O)c2ccccc2)c([14*])o1', '[16*]c1ccccc... |
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1C[C@@H](n2cc(-c3ccc(CCc4ccccc4)cc3)nn2)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC | {
"ESOL (logS)": -44.295795299999995,
"LogP": -1.6543300000000067,
"Molecular Weight": 1709.0359999999998,
"QED": 0.011775257562877854
} | C79H113N21O18S2 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', '[8*]... | [['[1*]C(=O)[C@@H](N)CCC[4*]', '[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*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['1', '5'... |
c1ccc2nc(N3CC(c4nccnc4N4C[C@H]5CC[C@@H](CC5)C4)C3)ccc2c1 | {
"ESOL (logS)": -6.800843000000003,
"LogP": 4.2550000000000034,
"Molecular Weight": 385.51500000000027,
"QED": 0.6742183228407835
} | C24H27N5 | ['[14*]c1ccc2ccccc2n1', '[5*]N1CC([15*])C1', '[14*]c1nccnc1[14*]', '[5*]N1C[C@H]2CC[C@@H](CC2)C1'] | [['[5*]N1CC([15*])C1', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[5*]N1C[C@H]2CC[C@@H](CC2)C1', '[14*]c1nccnc1[14*]', ['5', '14']], ['[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', ['14', '15']]] |
COc1cc(-c2nnc3n2C(=O)CS3)cc(OC)c1OC | {
"ESOL (logS)": -5.259036200000001,
"LogP": 1.7167999999999999,
"Molecular Weight": 307.3310000000001,
"QED": 0.8508451320394578
} | C13H13N3O4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1nnc2n1C(=O)CS2', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[14*]c1nnc2n1C(=O)CS2', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']]] |
Cc1nc(CNC(=O)c2sc3ccccc3c2Cl)cs1 | {
"ESOL (logS)": -6.408881,
"LogP": 4.249620000000002,
"Molecular Weight": 322.842,
"QED": 0.7829222731995984
} | C14H11ClN2OS2 | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2ccccc2c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc2ccccc2c1Cl', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
C=CCS(=O)(=O)N1CCc2ccccc2[C@@H]1C(=O)[O-] | {
"ESOL (logS)": -4.18046,
"LogP": -0.14850000000000008,
"Molecular Weight": 280.325,
"QED": 0.7187231552660668
} | C13H14NO4S- | ['[12*]S(=O)(=O)CC=C', '[5*]N1CCc2ccccc2[C@@H]1C(=O)[O-]'] | [['[5*]N1CCc2ccccc2[C@@H]1C(=O)[O-]', '[12*]S(=O)(=O)CC=C', ['5', '12']]] |
CCCN(CC1CCCO1)C(=O)c1c(F)cc(OC)cc1F | {
"ESOL (logS)": -7.917630800000001,
"LogP": 3.0046000000000017,
"Molecular Weight": 313.344,
"QED": 0.810208027222907
} | C16H21F2NO3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[1*]C([6*])=O', '[16*]c1cc(F)c([16*])c(F)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)c([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1cc(C)c(CNC(=O)Nc2ccccn2)c(C)c1 | {
"ESOL (logS)": -5.5629504,
"LogP": 3.3285600000000013,
"Molecular Weight": 269.348,
"QED": 0.8976336972677668
} | C16H19N3O | ['[16*]c1c(C)cc(C)cc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[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*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)cc1C', ['8', '16']]] |
O=C(CCN1C(=O)COc2ccccc21)Nc1c[nH]ccc1=O | {
"ESOL (logS)": -5.0578736,
"LogP": 1.1290999999999998,
"Molecular Weight": 313.31300000000005,
"QED": 0.8848917551966713
} | C16H15N3O4 | ['[1*]C(=O)CCN1C(=O)COc2ccccc21', '[5*]N[5*]', '[16*]c1c[nH]ccc1=O'] | [['[1*]C(=O)CCN1C(=O)COc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c[nH]ccc1=O', ['5', '16']]] |
CC(C)[C@@H]1N=C(c2cccc(Cl)c2)c2cc(Cl)ccc2NC1=S | {
"ESOL (logS)": -6.907769600000002,
"LogP": 5.608300000000003,
"Molecular Weight": 363.31300000000005,
"QED": 0.701757603539321
} | C18H16Cl2N2S | ['[8*]C(C)C', '[13*][C@@H]1N=C(c2cccc(Cl)c2)c2cc(Cl)ccc2NC1=S'] | [['[8*]C(C)C', '[13*][C@@H]1N=C(c2cccc(Cl)c2)c2cc(Cl)ccc2NC1=S', ['8', '13']]] |
COc1cccc(-c2nc3c(N[C@H]4C[C@H](O)[C@H](COS(N)(=O)=O)C4)ncnc3[nH]2)c1OC | {
"ESOL (logS)": -8.2253428,
"LogP": 0.8085999999999998,
"Molecular Weight": 464.50400000000025,
"QED": 0.3731737237611462
} | C19H24N6O6S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[14*]c1nc2c([14*])ncnc2[nH]1', '[5*]N[5*]', '[15*][C@@H]1C[C@@H]([15*])[C@@H](O)C1', '[4*]C[8*]', '[3*]OS(N)(=O)=O', '[3*]OC'] | [['[3*]OS(N)(=O)=O', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([14*])ncnc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1C[C@@H]([15*])[C@@H](O)C1', ['5', '15']], ['[4*]C[8*]', '[15*][C@@H]1C[C@@H]([... |
N#Cc1ccc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 | {
"ESOL (logS)": -6.018803600000001,
"LogP": 3.2942800000000014,
"Molecular Weight": 346.3560000000001,
"QED": 0.8553455569590537
} | C18H17F3N4 | ['[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CC(=O)c1cc(Br)cc(F)c1OCC(=O)NC1CC1 | {
"ESOL (logS)": -6.865314600000001,
"LogP": 2.4482,
"Molecular Weight": 330.1530000000001,
"QED": 0.844021741370888
} | C13H13BrFNO3 | ['[6*]C(C)=O', '[16*]c1cc(Br)cc(F)c1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Br)cc(F)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[6*]C(C)=O', '[16*]c1cc(Br)cc(F)c1[16*]', ['6', '16']]] |
COc1ccc(-n2cc(CN3CCCC3)c(-c3cccc(F)c3)n2)cc1 | {
"ESOL (logS)": -8.152999000000001,
"LogP": 4.2828000000000035,
"Molecular Weight": 351.42499999999995,
"QED": 0.6871451974353818
} | C21H22FN3O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])c([14*])n1', '[4*]C[8*]', '[5*]N1CCCC1', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']]] |
N#Cc1ccc(-c2nc3cccnc3o2)cc1 | {
"ESOL (logS)": -3.4272902000000007,
"LogP": 2.7614800000000006,
"Molecular Weight": 221.219,
"QED": 0.6333948734131497
} | C13H7N3O | ['[16*]c1ccc(C#N)cc1', '[14*]c1nc2cccnc2o1'] | [['[14*]c1nc2cccnc2o1', '[16*]c1ccc(C#N)cc1', ['14', '16']]] |
O=C(NCc1cccnc1)c1nc(-c2ccncc2)cs1 | {
"ESOL (logS)": -5.835364000000001,
"LogP": 2.530100000000001,
"Molecular Weight": 296.355,
"QED": 0.8030510985552786
} | C15H12N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[14*]c1csc([14*])n1', '[16*]c1ccncc1'] | [['[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*]c1cccnc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CC(C)CC(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 | {
"ESOL (logS)": -5.1357718000000006,
"LogP": 1.0287000000000002,
"Molecular Weight": 325.4340000000001,
"QED": 0.895943302489182
} | C15H23N3O3S | ['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
COCCN1CCN(C(CN2CCC(N3CCN(C)CC3)CC2)c2ccccc2)CC1 | {
"ESOL (logS)": -9.101053600000004,
"LogP": 1.7035000000000038,
"Molecular Weight": 429.6530000000003,
"QED": 0.6240748344472391
} | C25H43N5O | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CC([4*])[8*]', '[5*]N1CCC([15*])CC1', '[5*]N1CCN(C)CC1', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCN(C)CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCc1cccc2cc(C(=O)Nc3ccc(NC(C)=O)cc3)c(=O)oc12 | {
"ESOL (logS)": -7.742073000000001,
"LogP": 3.7322000000000015,
"Molecular Weight": 362.3850000000001,
"QED": 0.5345859812654771
} | C21H18N2O4 | ['[8*]CC=C', '[16*]c1cc2cccc([16*])c2oc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2cccc([16*])c2oc1=O', ['6', '16']], ['[8*]CC=C', '[16*]c1cc2cccc([16*])c2oc1=O', ['8', '16']]] |
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)OCC(Cl)(Cl)Cl)CC[C@]5(C)[C@H]4CC[C@]23CN1C | {
"ESOL (logS)": -8.545965800000005,
"LogP": 6.686600000000008,
"Molecular Weight": 517.9690000000002,
"QED": 0.30217625775369106
} | C26H39Cl3N2O2 | ['[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(Cl)(Cl)Cl'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(Cl)(Cl)Cl', ['3', '4']], ['[5*]N([5*])C', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1', ['5', '15']]] |
CCNC(=O)OCC1C2=C(C(=O)C(C)=C(N)C2=O)N2CC3C(N3C)C12OC | {
"ESOL (logS)": -4.059094600000002,
"LogP": -0.6581999999999977,
"Molecular Weight": 376.41300000000007,
"QED": 0.49111542884072024
} | C18H24N4O5 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1C2=C(C(=O)C(C)=C(N)C2=O)N2CC3C(N3C)C12[15*]', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[15*]C1C2=C(C(=O)C(C)=C(N)C2=O)N2CC3C(N3C)C12[15*]', ['3', '13']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1C2=C(C(=O)C(C)=C(N)C2=O)N2CC3C(N3C)C12[15*]', ['8', '... |
Cc1cc(NCCOc2ccccc2)n2ncnc2n1 | {
"ESOL (logS)": -5.959590200000001,
"LogP": 1.9236199999999999,
"Molecular Weight": 269.30800000000005,
"QED": 0.7168796836136532
} | C14H15N5O | ['[14*]c1cc(C)nc2ncnn12', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2ncnn12', ['5', '14']]] |
O=C(Cc1ccccn1)c1ccccc1Br | {
"ESOL (logS)": -5.6998096,
"LogP": 3.2695000000000016,
"Molecular Weight": 276.133,
"QED": 0.8052008946773924
} | C13H10BrNO | ['[6*]C(=O)C[8*]', '[14*]c1ccccn1', '[16*]c1ccccc1Br'] | [['[6*]C(=O)C[8*]', '[16*]c1ccccc1Br', ['6', '16']], ['[6*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1nc2cc(F)cc(C(=O)NCCC3CCCO3)c2nc1C | {
"ESOL (logS)": -6.12898,
"LogP": 2.684640000000001,
"Molecular Weight": 317.36400000000003,
"QED": 0.9414558509914612
} | C17H20FN3O2 | ['[16*]c1cc(F)cc2nc(C)c(C)nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc2nc(C)c(C)nc12', ['6', '16']], ['[4*]CC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CCCCCC(O)CCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1 | {
"ESOL (logS)": -26.492630600000012,
"LogP": 7.857900000000011,
"Molecular Weight": 622.9280000000007,
"QED": 0.0703122722105159
} | C37H66O7 | ['[8*][C@@H](O)CCCCC(O)CCCCC', '[13*][C@@H]1CC[C@@H]([C@@H]2CC[C@H]([13*])O2)O1', '[8*][C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O'] | [['[8*][C@@H](O)CCCCC(O)CCCCC', '[13*][C@@H]1CC[C@@H]([C@@H]2CC[C@H]([13*])O2)O1', ['8', '13']], ['[8*][C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O', '[13*][C@@H]1CC[C@@H]([C@@H]2CC[C@H]([13*])O2)O1', ['8', '13']]] |
COc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2C)c1F | {
"ESOL (logS)": -6.728870800000001,
"LogP": 3.1808000000000014,
"Molecular Weight": 342.41400000000004,
"QED": 0.8554860198116016
} | C20H23FN2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N1CCN([5*])C(C)C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])C(C)C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)C1=C(CNC(C)(C)C)NC(=O)NC1c1ccccc1 | {
"ESOL (logS)": -6.5476332,
"LogP": 2.245799999999999,
"Molecular Weight": 331.41600000000005,
"QED": 0.7231329316549401
} | C18H25N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])NC(=O)NC1[13*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C[4*])NC(=O)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C[4*])NC(=O)NC1[13*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C1=C(C[4*])NC(=O)NC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
COC(=O)c1cc(-c2ccccc2F)nc2c(Cl)cnn12 | {
"ESOL (logS)": -4.7598172000000005,
"LogP": 2.9754000000000014,
"Molecular Weight": 305.696,
"QED": 0.6830264169937323
} | C14H9ClFN3O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([14*])n2ncc(Cl)c2n1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n2ncc(Cl)c2n1', ['6', '14']], ['[14*]c1cc([14*])n2ncc(Cl)c2n1', '[16*]c1ccccc1F', ['14', '16']]] |
N#CC(CC(=O)Nc1ccccc1)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -6.72634,
"LogP": 3.8038800000000013,
"Molecular Weight": 289.3380000000001,
"QED": 0.7665854031002427
} | C18H15N3O | ['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)CC([8*])C#N', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CC(=O)Nc1cccc(Oc2ncc(-c3cccs3)cn2)c1 | {
"ESOL (logS)": -6.826623200000001,
"LogP": 3.9558000000000018,
"Molecular Weight": 311.366,
"QED": 0.7919408872430086
} | C16H13N3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1ncc([16*])cn1', '[14*]c1cccs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1cccs1', '[14*]c1ncc([16*])cn1', ['14', '16']]] |
CCC(CC1CCCC1)C(=O)NCC(=O)NC1CC1 | {
"ESOL (logS)": -7.659838,
"LogP": 1.9876999999999998,
"Molecular Weight": 266.38500000000005,
"QED": 0.740092252619549
} | C15H26N2O2 | ['[1*]C(=O)C(C[8*])CC', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C(C[8*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C(C[8*])CC', '[15*]C1CCCC1', ['8', '15']]] |
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