smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCc1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)o1 | {
"ESOL (logS)": -5.5351848000000015,
"LogP": 2.579300000000001,
"Molecular Weight": 330.3590000000001,
"QED": 0.8690684525160987
} | C18H19FN2O3 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CCCCOc1cccc(C(F)(F)CNCC(=O)N(CC)CC)c1 | {
"ESOL (logS)": -11.990705000000002,
"LogP": 3.415300000000002,
"Molecular Weight": 342.43000000000006,
"QED": 0.6267034159573769
} | C18H28F2N2O2 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]CC([8*])(F)F', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([8*])(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']],... |
CSc1nc2ccccc2n1CC(=O)NCc1cccs1 | {
"ESOL (logS)": -7.0878648,
"LogP": 3.1361000000000008,
"Molecular Weight": 317.43899999999996,
"QED": 0.7354814645637731
} | C15H15N3OS2 | ['[11*]SC', '[9*]n1c([14*])nc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]SC', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1 | {
"ESOL (logS)": -3.963628200000001,
"LogP": 0.23380000000000067,
"Molecular Weight": 368.44100000000014,
"QED": 0.6622615627064404
} | C19H24N6O2 | ['[5*]N1CCN(C)CC1', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N1CCN(C)CC1', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NCCNc1cc(-c2ccncc2)cc2cnccc12 | {
"ESOL (logS)": -5.7233204,
"LogP": 2.6674000000000007,
"Molecular Weight": 264.33200000000005,
"QED": 0.7601124690433122
} | C16H16N4 | ['[4*]CCN', '[5*]N[5*]', '[16*]c1cc([16*])c2ccncc2c1', '[16*]c1ccncc1'] | [['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ccncc2c1', ['5', '16']], ['[16*]c1cc([16*])c2ccncc2c1', '[16*]c1ccncc1', ['16', '16']]] |
O=c1c2c(C(F)(F)F)nccc2nc(-c2cscn2)n1CCc1ccccc1 | {
"ESOL (logS)": -7.530081200000003,
"LogP": 4.1765000000000025,
"Molecular Weight": 402.4010000000002,
"QED": 0.5139530535280877
} | C19H13F3N4OS | ['[9*]n1c([14*])nc2ccnc([14*])c2c1=O', '[8*]C(F)(F)F', '[14*]c1cscn1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[9*]n1c([14*])nc2ccnc([14*])c2c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c([14*])nc2ccnc([14*])c2c1=O', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])nc2ccnc([14*])c2c1=O', '[14*]c1cscn1', ['14', '14']]] |
O=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc(O)cc1.[Br-] | {
"ESOL (logS)": -7.272535400000001,
"LogP": 1.7704999999999997,
"Molecular Weight": 475.3420000000001,
"QED": 0.3116177541633446
} | C25H19BrN2O3 | ['[6*]C(=O)C[n+]1ccn([9*])c1', '[16*]c1ccc([16*])cc1', '[14*]c1cc2ccccc2o1', '[16*]c1ccc(O)cc1', '[Br-]'] | [['[6*]C(=O)C[n+]1ccn([9*])c1', '[16*]c1ccc(O)cc1', ['6', '16']], ['[6*]C(=O)C[n+]1ccn([9*])c1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[14*]c1cc2ccccc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Nc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccccc12 | {
"ESOL (logS)": -5.501353600000002,
"LogP": 4.262400000000001,
"Molecular Weight": 305.168,
"QED": 0.7421501116737153
} | C14H10Cl2N4 | ['[14*]c1nc(N)c2ccccc2n1', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[5*]N[5*]', '[14*]c1nc(N)c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
C=C(C)CN(CC)C(=O)CNc1cc(CO)ccc1Cl | {
"ESOL (logS)": -8.2114916,
"LogP": 2.668800000000001,
"Molecular Weight": 296.798,
"QED": 0.7607242813234272
} | C15H21ClN2O2 | ['[4*]CC(=C)C', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]CO'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(=C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]CO', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)N(C)C(C)CC#N | {
"ESOL (logS)": -7.118133800000002,
"LogP": 3.1094000000000017,
"Molecular Weight": 314.38900000000007,
"QED": 0.8753416429365841
} | C17H22N4O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C(C)CC#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)CC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC... |
CC(C)CCN(CCC#N)C(=O)Cc1c[nH]c2cc(F)ccc12 | {
"ESOL (logS)": -9.069294800000002,
"LogP": 3.637880000000002,
"Molecular Weight": 315.39200000000005,
"QED": 0.8477356486906625
} | C18H22FN3O | ['[4*]CCC(C)C', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2cc(F)ccc12'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2cc(F)ccc12', ['8', '16']]] |
C[C@H]1C(=O)Nc2ccc(-c3csc(NC(=N)N)n3)cc21 | {
"ESOL (logS)": -3.9413316999999997,
"LogP": 2.1710699999999994,
"Molecular Weight": 287.348,
"QED": 0.5016604493845364
} | C13H13N5OS | ['[16*]c1ccc2c(c1)[C@@H](C)C(=O)N2', '[14*]c1csc([14*])n1', '[5*]NC(=N)N'] | [['[5*]NC(=N)N', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)[C@@H](C)C(=O)N2', ['14', '16']]] |
O=C1CCc2cc(NC(=O)NCC(F)(F)F)ccc2N1 | {
"ESOL (logS)": -4.1916072,
"LogP": 2.2550999999999997,
"Molecular Weight": 287.241,
"QED": 0.7804964440116643
} | C12H12F3N3O2 | ['[16*]c1ccc2c(c1)CCC(=O)N2', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['5', '16']]] |
NN/C(=C\[N+](=O)[O-])Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -4.502765800000001,
"LogP": 1.2908,
"Molecular Weight": 228.639,
"QED": 0.41024126926576276
} | C8H9ClN4O2 | ['[5*]N/C(=C/[N+](=O)[O-])NN', '[16*]c1ccc(Cl)cc1'] | [['[5*]N/C(=C/[N+](=O)[O-])NN', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CCCc1noc(CNc2cccc(NC(=O)OC)c2)n1 | {
"ESOL (logS)": -7.3238776,
"LogP": 2.812500000000001,
"Molecular Weight": 290.32300000000004,
"QED": 0.8499612498086697
} | C14H18N4O3 | ['[8*]CCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8'... |
O=C(Nc1cccc(F)c1)Nc1ncccc1OCc1ccccc1Cl | {
"ESOL (logS)": -8.726326800000002,
"LogP": 5.097100000000002,
"Molecular Weight": 371.7990000000001,
"QED": 0.6556634937842126
} | C19H15ClFN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16'... |
CCN(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)nc1 | {
"ESOL (logS)": -7.5752016000000015,
"LogP": 3.6346200000000026,
"Molecular Weight": 302.805,
"QED": 0.844695272212149
} | C17H19ClN2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(=O)O)C2 | {
"ESOL (logS)": -10.011073800000002,
"LogP": 3.9889000000000028,
"Molecular Weight": 452.91400000000016,
"QED": 0.5483950190097969
} | C25H23ClNO5+ | ['[3*]OC', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', '[3*]OC', '[8*]C[8*]', '[8*]C[n+]1ccc([16*])c([16*])c1', '[16*]c1cccc(Cl)c1', '[6*]C(=O)O'] | [['[3*]OC', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', ['3', '16']], ['[3*]OC', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', ['3', '16']], ['[6*]C(=O)O', '[8*]C[n+]1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C[8*]', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', ['8', '15']], ['[8*]C[8*]', '[8*]C[n+]1ccc([16*])c([16*])c1', ['8', '16']], ['... |
CCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)cc1 | {
"ESOL (logS)": -6.8312924,
"LogP": 1.311019999999999,
"Molecular Weight": 395.37900000000013,
"QED": 0.5171312847357226
} | C18H17N7O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnc2c(nnn2[9*])c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(nnn2[9*])c1=O', ['8', '9']], ['[9*]n1cnc2c(nnn2[9*])c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CN(C)c1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1 | {
"ESOL (logS)": -6.0883644000000015,
"LogP": 3.0599000000000025,
"Molecular Weight": 283.327,
"QED": 0.5141250515370832
} | C17H17NO3 | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1'] | [['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']]] |
COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)[C@H]1CC[C@H](CN)CC1)c1cc-2ccn1 | {
"ESOL (logS)": -8.127414800000004,
"LogP": 4.5279000000000025,
"Molecular Weight": 505.61900000000037,
"QED": 0.4510523708658721
} | C28H35N5O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N[C@H]1C/C=C/CCC(=O)Nc2cc([16*])ccc2-c2ccnc1c2', '[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', '[8*]CN'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[C@H]1C/C=C/CCC(=O)Nc2cc([16*])ccc2-c2ccnc1c2', ['1', '5']], ['[5*]N[5*]', '[5*]N[C@H]1C/C=C/CCC(=O)Nc2cc([16*])ccc2-c2ccnc1c2', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[... |
Cc1[nH]nc(-c2ccc(O)c(O)c2O)c1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.163874400000001,
"LogP": 3.8223200000000013,
"Molecular Weight": 316.744,
"QED": 0.5409915935610267
} | C16H13ClN2O3 | ['[14*]c1n[nH]c(C)c1[16*]', '[16*]c1ccc(O)c(O)c1O', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1n[nH]c(C)c1[16*]', '[16*]c1ccc(O)c(O)c1O', ['14', '16']], ['[14*]c1n[nH]c(C)c1[16*]', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
COc1ccc(CNC(=O)c2ccc(OC(F)F)cc2)cc1OC | {
"ESOL (logS)": -8.819572400000002,
"LogP": 3.2352000000000016,
"Molecular Weight": 337.32200000000006,
"QED": 0.8426743045733298
} | C17H17F2NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', ... |
C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6C(O[C@H]7CC[C@H](CC(=O)C[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](C[C@H](O)CS(=O)(=O)c1ccc(OC)cc1)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 | {
"ESOL (logS)": -12.643442400000005,
"LogP": 4.9618000000000055,
"Molecular Weight": 885.0820000000004,
"QED": 0.3657641443215168
} | C47H64O14S | ['[13*][C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@@H]7O[C@@H]8C(O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1[15*])O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C', '[8*]C[C@H](O)CS(=O)(=O)c1ccc([16*])cc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[13*][C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@@H]7O[C@@H]8C(O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1[15*])O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C', ['3', '15']], ['[3*]OC', '[8*]C[C@H](O)CS(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[8*]C[C@H](O)CS(=O)(=O)c1ccc([16*])cc1', '[13*][C@H]1O[C... |
NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CCO)cs1 | {
"ESOL (logS)": -8.583161200000001,
"LogP": 2.5166000000000004,
"Molecular Weight": 425.4360000000001,
"QED": 0.46414590337698997
} | C18H18F3N5O2S | ['[4*][C@H]([8*])CN', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])[nH]1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F', '[14*]c1csc([14*])n1', '[8*]CCO'] | [['[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*]CCO', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[14*... |
Cc1cc(C(=O)NCC#CCOc2ccccc2C(N)=O)c(C)o1 | {
"ESOL (logS)": -6.306132600000001,
"LogP": 1.8075400000000001,
"Molecular Weight": 326.3520000000001,
"QED": 0.8193050152878726
} | C18H18N2O4 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccccc1 | {
"ESOL (logS)": -7.813506000000001,
"LogP": 2.9521000000000015,
"Molecular Weight": 344.4650000000001,
"QED": 0.698587130288903
} | C16H16N4OS2 | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1', ['14', '16']]] |
O=C(/C=C/C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -11.964207200000004,
"LogP": 5.883000000000004,
"Molecular Weight": 607.4060000000003,
"QED": 0.19990174393960541
} | C29H20Cl2N4O7 | ['[1*]C(=O)C=[7*]', '[1*]C(=O)C=[7*]', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1ccc([N+](=O)[O-])cc1', '[7*]=Cc1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[1*]C(=O)C=[7*]', ['7', '7']], ['[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']], ['[5*]N1CC(=[7*])C(=O... |
Cn1c(C(N)=O)nc2c1CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2 | {
"ESOL (logS)": -5.4911864,
"LogP": 1.9011999999999998,
"Molecular Weight": 445.3920000000001,
"QED": 0.703584828906417
} | C19H20F5N5O2 | ['[5*]N1Cc2nc([14*])n(C)c2C1', '[6*]C(N)=O', '[13*][C@H]1O[C@H]([13*])[C@@H](N)C[C@H]1[15*]', '[16*]c1cc(F)ccc1F', '[8*]C(F)(F)F'] | [['[5*]N1Cc2nc([14*])n(C)c2C1', '[13*][C@H]1O[C@H]([13*])[C@@H](N)C[C@H]1[15*]', ['5', '15']], ['[6*]C(N)=O', '[5*]N1Cc2nc([14*])n(C)c2C1', ['6', '14']], ['[8*]C(F)(F)F', '[13*][C@H]1O[C@H]([13*])[C@@H](N)C[C@H]1[15*]', ['8', '13']], ['[13*][C@H]1O[C@H]([13*])[C@@H](N)C[C@H]1[15*]', '[16*]c1cc(F)ccc1F', ['13', '16']]] |
COc1ccc(CCC(=O)Nc2cccc3cnccc23)cc1OC | {
"ESOL (logS)": -8.444303200000002,
"LogP": 3.8233000000000024,
"Molecular Weight": 336.39100000000013,
"QED": 0.743177454762318
} | C20H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cccc2cnccc12', '[3*]OC'] | [['[1*]C(=O)CC[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']], ['[5*]N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(Cc1ccncc1)N1CCOC(Cc2ccccc2Cl)C1 | {
"ESOL (logS)": -6.384041000000002,
"LogP": 2.747600000000001,
"Molecular Weight": 330.81500000000005,
"QED": 0.8653707203964054
} | C18H19ClN2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccncc1', '[5*]N1CCOC([13*])C1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
C=C(C)COC(=O)c1ccc(N2CCOC2=O)cc1 | {
"ESOL (logS)": -5.6528604,
"LogP": 2.376100000000001,
"Molecular Weight": 261.27699999999993,
"QED": 0.6164816902601943
} | C14H15NO4 | ['[4*]CC(=C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCOC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=C)C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1CCOC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC[C@H](C)[C@@H](/C=C/c1ccccn1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1 | {
"ESOL (logS)": -11.520080800000002,
"LogP": 4.363100000000003,
"Molecular Weight": 419.56900000000024,
"QED": 0.6135258206601296
} | C26H33N3O2 | ['[4*][C@H](C=[7*])[C@@H](C)CC', '[7*]=Cc1ccccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', '[4*]CC([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C=[7*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[5*]N1CCCC[C@H]1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', ['6', '13']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*][C@H](C=[7*])[C@@H](C)CC', '[7*]=Cc1ccccn1', [... |
Nc1n[nH]c(COc2ccccc2)c1-c1ccccn1 | {
"ESOL (logS)": -5.713811800000001,
"LogP": 2.632900000000001,
"Molecular Weight": 266.30400000000003,
"QED": 0.7606756626990018
} | C15H14N4O | ['[14*]c1[nH]nc(N)c1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1[nH]nc(N)c1[16*]', ['8', '14']], ['[14*]c1ccccn1', '[14*]c1[nH]nc(N)c1[16*]', ['14', '16']]] |
COC(=O)Nc1ccc(NC(=O)c2csc(-c3ccco3)n2)cc1 | {
"ESOL (logS)": -6.816087800000002,
"LogP": 3.833700000000001,
"Molecular Weight": 343.36400000000003,
"QED": 0.7506465993471106
} | C16H13N3O4S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=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', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c... |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccccc1-c1cccc(OC(F)(F)F)c1)C2 | {
"ESOL (logS)": -9.248080600000002,
"LogP": 4.334700000000003,
"Molecular Weight": 435.3580000000001,
"QED": 0.42296585056161123
} | C20H16F3N3O5 | ['[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', ['3', '15']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1cccc([16*])c1', ['16', '16']]] |
COc1ccc([C@@H]2C(S(=O)(=O)CCc3ccccc3)C(=O)N2c2ccccc2)cc1 | {
"ESOL (logS)": -9.769207600000001,
"LogP": 3.8092000000000033,
"Molecular Weight": 421.5180000000001,
"QED": 0.5444436658954418
} | C24H23NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CCS(=O)(=O)C1C(=O)N([10*])[C@@H]1[13*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCS(=O)(=O)C1C(=O)N([10*])[C@@H]1[13*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CCS(=O)(=O)C1C(=O)N([10*])[C@@H]1[13*]', '[16*]c1ccccc1', ['10', '16']], ['[8*]CCS(=O)(=O)C1C(=O)N([10*])[C@@H]1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
C=CCNC(=O)NCCNC(=O)c1ccc(C)c(F)c1 | {
"ESOL (logS)": -6.5316985999999995,
"LogP": 1.3491199999999999,
"Molecular Weight": 279.315,
"QED": 0.5431845853131075
} | C14H18FN3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']]] |
O=c1c(O)cn(-c2cccc(-c3ccccc3)c2)cc1B(O)O | {
"ESOL (logS)": -3.996743799999999,
"LogP": 0.889899999999999,
"Molecular Weight": 307.11400000000003,
"QED": 0.6276652977226227
} | C17H14BNO4 | ['[9*]n1cc(O)c(=O)c(B(O)O)c1', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[9*]n1cc(O)c(=O)c(B(O)O)c1', '[16*]c1cccc([16*])c1', ['9', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
CCOc1ccc(SCC(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -6.7512176,
"LogP": 2.799800000000001,
"Molecular Weight": 265.37799999999993,
"QED": 0.7667341353374751
} | C14H19NO2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
C[N+]1=C(/C=C/c2ccc(N3CCCCC3)cc2)C(C)(C)c2ccccc21 | {
"ESOL (logS)": -7.5358310000000035,
"LogP": 5.396300000000005,
"Molecular Weight": 345.51,
"QED": 0.6754611599938296
} | C24H29N2+ | ['[7*]=CC1=[N+](C)c2ccccc2C1(C)C', '[7*]=Cc1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=CC1=[N+](C)c2ccccc2C1(C)C', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
CCC(=O)N1CCc2ccc(NC(=O)C3CCC3)cc2C1 | {
"ESOL (logS)": -5.351062000000001,
"LogP": 2.719900000000001,
"Molecular Weight": 286.375,
"QED": 0.9284955819183306
} | C17H22N2O2 | ['[1*]C(=O)CC', '[5*]N1CCc2ccc([16*])cc2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C(=O)CC', '[5*]N1CCc2ccc([16*])cc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2C1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']]] |
O=C(Nc1cc(F)cc(F)c1)c1ccc(CN2CCCC2=O)cc1 | {
"ESOL (logS)": -6.753955800000002,
"LogP": 3.339500000000002,
"Molecular Weight": 330.3340000000001,
"QED": 0.9346028294072486
} | C18H16F2N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(CNC(=O)c2nc(-c3ccccc3)oc2C2CC2)ccn1 | {
"ESOL (logS)": -8.288356,
"LogP": 3.5526000000000018,
"Molecular Weight": 349.39000000000016,
"QED": 0.7362393806666099
} | C20H19N3O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[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', '[14*]c1nc([14*])c([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[14*]c1nc([14*])c([14*])o1', '[15*]C1CC1', ['14', '15']], ['[14*]c1nc(... |
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCC2)CC1 | {
"ESOL (logS)": -8.094296600000003,
"LogP": 4.297500000000003,
"Molecular Weight": 459.8180000000003,
"QED": 0.6291534794550214
} | C18H20ClF6N3O2 | ['[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N1CCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCC1', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
CC(C)(CO)C1NCCc2c1ccc(F)c2Cl | {
"ESOL (logS)": -4.3451352,
"LogP": 2.684400000000001,
"Molecular Weight": 257.736,
"QED": 0.8538981648422764
} | C13H17ClFNO | ['CC(C)(CO)C1NCCc2c1ccc(F)c2Cl'] | [] |
CCS(=O)(=O)N(C)c1ccc2sc(C(=O)NC(C)C)cc2c1 | {
"ESOL (logS)": -7.100916000000002,
"LogP": 2.825400000000001,
"Molecular Weight": 340.4700000000001,
"QED": 0.9099743606785405
} | C15H20N2O3S2 | ['[12*]S(=O)(=O)CC', '[5*]N([5*])C', '[14*]c1cc2cc([16*])ccc2s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N([5*])C', '[14*]c1cc2cc([16*])ccc2s1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2s1', ['6', '14']]] |
COc1ccccc1OCCC(C#N)C(=O)N1CCC(C)CC1 | {
"ESOL (logS)": -7.780985600000001,
"LogP": 2.8623800000000017,
"Molecular Weight": 316.40100000000007,
"QED": 0.8093642329636975
} | C18H24N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C(C#N)CC[4*]', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)C(C#N)CC[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C(C#N)CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']]] |
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1OC(=O)CCCCCCC/C=C/CCCCCCCC | {
"ESOL (logS)": -35.55259309999998,
"LogP": 11.550969999999989,
"Molecular Weight": 754.1099999999991,
"QED": 0.04317424346746336
} | C45H75N3O6 | ['[7*]=CCCCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1[15*]', '[3*]O[3*]', '[1*]C(=O)CCCCCCCC=[7*]', '[7*]=CCCCCCCCC'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1[15*]', ['3', '15']], ['[7*]=CCCCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', ['7', '7']], ['[1*]C(=O)CCCCCCCC=[7*]', '[7... |
COc1ccc(-c2nc(NC(=O)C3CC=CC3)sc2C)cc1 | {
"ESOL (logS)": -6.959388600000001,
"LogP": 4.031820000000002,
"Molecular Weight": 314.41,
"QED": 0.8668162943978966
} | C17H18N2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']], ['[14*]c1nc([14*])c(C)s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN1CCN(c2nc3cc(C#N)ccc3n3cccc23)CC1 | {
"ESOL (logS)": -3.386337,
"LogP": 2.1109799999999996,
"Molecular Weight": 291.3580000000001,
"QED": 0.6887708075642351
} | C17H17N5 | ['[5*]N1CCN(C)CC1', '[14*]c1nc2cc(C#N)ccc2n2cccc12'] | [['[5*]N1CCN(C)CC1', '[14*]c1nc2cc(C#N)ccc2n2cccc12', ['5', '14']]] |
COCC1(O)CCN(C(=O)Cc2cnc(C)[nH]c2=O)CC1(C)C | {
"ESOL (logS)": -4.5048332,
"LogP": 0.25682000000000005,
"Molecular Weight": 323.39300000000014,
"QED": 0.828370467024452
} | C16H25N3O4 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])(O)C(C)(C)C1', '[1*]C(=O)C[8*]', '[16*]c1cnc(C)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])(O)C(C)(C)C1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCC([15*])(O)C(C)(C)C1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cnc(C)[nH]c1=O', ['8', '16']]] |
N#Cc1ccc(CNc2ccc(-n3cncn3)cc2)c(F)c1 | {
"ESOL (logS)": -6.043304400000001,
"LogP": 2.890180000000001,
"Molecular Weight": 293.30500000000006,
"QED": 0.8028920382219333
} | C16H12FN5 | ['[16*]c1ccc(C#N)cc1F', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C1CN(C(=O)CCC(=O)Nc2ccc3c(c2)CCC3)CCN1 | {
"ESOL (logS)": -4.9623246000000005,
"LogP": 0.8523999999999998,
"Molecular Weight": 315.37300000000016,
"QED": 0.8645406705824032
} | C17H21N3O3 | ['[5*]N1CCNC(=O)C1', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']]] |
Cc1csc2ncc(C(=O)Nc3nncs3)c(=O)n12 | {
"ESOL (logS)": -3.2806432,
"LogP": 1.1682199999999996,
"Molecular Weight": 293.3330000000001,
"QED": 0.7657375602560719
} | C10H7N5O2S2 | ['[16*]c1cnc2scc(C)n2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnc2scc(C)n2c1=O', ['6', '16']]] |
COc1ccc(OCc2nc(C3CC3)no2)cc1C(C)=O | {
"ESOL (logS)": -7.395914600000001,
"LogP": 2.7372000000000014,
"Molecular Weight": 288.303,
"QED": 0.7607774391535749
} | C15H16N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1', '[6*]C(C)=O'] | [['[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']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCOC(=O)C1=C(Nc2ccccc2)CC(c2cccnc2)N(c2ccccc2)C1c1cccnc1 | {
"ESOL (logS)": -11.354914000000004,
"LogP": 6.098600000000006,
"Molecular Weight": 476.58000000000015,
"QED": 0.32527301833579425
} | C30H28N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(N[5*])CC([13*])N([5*])C1[13*]', '[16*]c1ccccc1', '[16*]c1cccnc1', '[16*]c1ccccc1', '[16*]c1cccnc1'] | [['[1*]C(=O)C1=C(N[5*])CC([13*])N([5*])C1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(N[5*])CC([13*])N([5*])C1[13*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C1=C(N[5*])CC([13*])N([5*])C1[13*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C1=C(N[5*])CC([13*])N([5*])C1[13*]', '[... |
O=C(NC(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.928571800000002,
"LogP": 4.114200000000003,
"Molecular Weight": 332.3590000000001,
"QED": 0.5642237313960331
} | C20H16N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCN(CCC)c1ccc([C@H](C)[NH2+]C)c(O)c1 | {
"ESOL (logS)": -7.7465068,
"LogP": 2.2728,
"Molecular Weight": 251.39399999999998,
"QED": 0.780217851332163
} | C15H27N2O+ | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[16*]c1ccc([16*])c(O)c1', '[4*][C@H]([8*])C', '[5*][NH2+]C'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*][NH2+]C', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
CCCNC(=O)Nc1ccc(-n2cnc(C(Cc3ccc(N)nc3)C(=O)O)c2)cc1 | {
"ESOL (logS)": -9.391361400000001,
"LogP": 2.791900000000001,
"Molecular Weight": 408.4620000000001,
"QED": 0.4525626544824499
} | C21H24N6O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnc([14*])c1', '[8*]CC([8*])C(=O)O', '[16*]c1ccc(N)nc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC([8*])C(=O)O', '[9*]n1cnc([14*])c1', ['8', '14']], ['[8*]CC([8*])C(=O)O', '[16*]c1ccc(N)nc1', ['8', '16']], ['[9*]n1cnc([14*])c1', '[... |
COc1cc(NC(=O)CC(C)n2nc(C)cc2C)cc(OC)c1OC | {
"ESOL (logS)": -8.674763200000001,
"LogP": 3.115540000000002,
"Molecular Weight": 347.41500000000013,
"QED": 0.8328332535668022
} | C18H25N3O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC([8*])C', '[9*]n1nc(C)cc1C', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CC([8*])C', '[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']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)CC([... |
Ic1ccc(-c2csc(N/N=C/c3cc4ccccc4s3)n2)cc1 | {
"ESOL (logS)": -9.091890600000003,
"LogP": 6.075400000000004,
"Molecular Weight": 461.3530000000001,
"QED": 0.22745386823227864
} | C18H12IN3S2 | ['[16*]c1ccc(I)cc1', '[14*]c1csc(N/N=C/c2cc3ccccc3s2)n1'] | [['[14*]c1csc(N/N=C/c2cc3ccccc3s2)n1', '[16*]c1ccc(I)cc1', ['14', '16']]] |
Cc1ccsc1-c1nc(Cn2cccn2)c(C)o1 | {
"ESOL (logS)": -5.3946570000000005,
"LogP": 3.2647400000000015,
"Molecular Weight": 259.334,
"QED": 0.7247748815722738
} | C13H13N3OS | ['[14*]c1sccc1C', '[14*]c1nc([14*])c(C)o1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1sccc1C', '[14*]c1nc([14*])c(C)o1', ['14', '14']]] |
O=C(N/N=C/c1ccc(O)cc1)c1[nH]c2ccc(Br)cc2c1-c1ccccc1 | {
"ESOL (logS)": -8.288763600000003,
"LogP": 5.066900000000003,
"Molecular Weight": 434.29300000000006,
"QED": 0.3100168050062229
} | C22H16BrN3O2 | ['[6*]C(=O)N/N=C/c1ccc(O)cc1', '[14*]c1[nH]c2ccc(Br)cc2c1[16*]', '[16*]c1ccccc1'] | [['[6*]C(=O)N/N=C/c1ccc(O)cc1', '[14*]c1[nH]c2ccc(Br)cc2c1[16*]', ['6', '14']], ['[14*]c1[nH]c2ccc(Br)cc2c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CCc1nn(C)c(N2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c1[N+](=O)[O-] | {
"ESOL (logS)": -5.788685200000001,
"LogP": 1.7429,
"Molecular Weight": 379.4610000000002,
"QED": 0.5842802726417291
} | C18H29N5O4 | ['[8*]CC', '[14*]c1nn(C)c([14*])c1[N+](=O)[O-]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1C[C@@H](C)O[C@@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H](C)O[C@@H](C)C1', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nn(C)c([14*])c1[N+](=O)[O-]', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[14*]c1nn(C)c([14*])c1[N+](=O)[O-]', ['8', '14']]] |
CCOC(=O)N1CCN(c2ccc(OC)nn2)CC1 | {
"ESOL (logS)": -3.7961972,
"LogP": 0.7636999999999998,
"Molecular Weight": 266.30100000000004,
"QED": 0.8044438500377561
} | C12H18N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']]] |
CCc1nc2c(C(F)(F)F)cccc2c(O)c1C(=O)Nc1nccs1 | {
"ESOL (logS)": -6.540734400000001,
"LogP": 4.230400000000001,
"Molecular Weight": 367.35200000000003,
"QED": 0.7264249679322365
} | C16H12F3N3O2S | ['[8*]CC', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', ['8', '16']]] |
O=C(c1scnc1C1CC1)N(c1ccccn1)C1CCCC1 | {
"ESOL (logS)": -7.002328200000003,
"LogP": 4.004900000000003,
"Molecular Weight": 313.42600000000016,
"QED": 0.856649507308961
} | C17H19N3OS | ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1', '[5*]N([5*])[5*]', '[14*]c1ccccn1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCOc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1OC | {
"ESOL (logS)": -7.223549,
"LogP": 2.0132999999999996,
"Molecular Weight": 355.35000000000014,
"QED": 0.6245379591223801
} | C18H17N3O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]OC[8*]', '[9*]n1nnc2ccccc2c1=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC[8*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[3*]OC[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
Cc1nc(-c2ccc(CCNC(=O)c3cnn(C)c3)s2)cs1 | {
"ESOL (logS)": -6.957407400000001,
"LogP": 2.886020000000001,
"Molecular Weight": 332.454,
"QED": 0.7813793569316998
} | C15H16N4OS2 | ['[14*]c1csc(C)n1', '[14*]c1ccc([14*])s1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[14*]c1csc(C)n1', '[14*]c1ccc([14*])s1', ['14', '14']]] |
CCC(O)(CC)CSC(C)C1=CCC2/C(=C/C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C | {
"ESOL (logS)": -10.403727400000005,
"LogP": 4.915100000000005,
"Molecular Weight": 464.71200000000033,
"QED": 0.4024219260915601
} | C27H44O4S | ['[4*]CC(O)(CC)CC', '[11*]S[11*]', '[4*]C(C)C1=CCC2C(=[7*])CCC[C@]12C', '[7*]=CC=[7*]', '[7*]=C1C[C@@H](O)C(C)(O)[C@H](O)C1'] | [['[4*]CC(O)(CC)CC', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)C1=CCC2C(=[7*])CCC[C@]12C', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)C1=CCC2C(=[7*])CCC[C@]12C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1C[C@@H](O)C(C)(O)[C@H](O)C1', ['7', '7']]] |
C=CCNC(=O)COC(=O)c1cc(C)nc2ccccc12 | {
"ESOL (logS)": -6.2341516,
"LogP": 2.0022199999999994,
"Molecular Weight": 284.315,
"QED": 0.6733004944215568
} | C16H16N2O3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(C)nc2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2ccccc12', ['6', '16']]] |
NS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)CCC3)cc1 | {
"ESOL (logS)": -5.6328616,
"LogP": 1.8141999999999998,
"Molecular Weight": 336.4380000000001,
"QED": 0.8922003513027954
} | C15H16N2O3S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(s1)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCC2', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
O=C([O-])[C@@H]1CS[C@]2(C(=O)[O-])CCC(=O)N12 | {
"ESOL (logS)": -0.4049096000000003,
"LogP": -3.079699999999999,
"Molecular Weight": 229.21299999999997,
"QED": 0.4974618952625854
} | C8H7NO5S-2 | ['[6*]C(=O)[O-]', '[13*][C@@H]1CS[C@]2([13*])CCC(=O)N12', '[6*]C(=O)[O-]'] | [['[6*]C(=O)[O-]', '[13*][C@@H]1CS[C@]2([13*])CCC(=O)N12', ['6', '13']], ['[6*]C(=O)[O-]', '[13*][C@@H]1CS[C@]2([13*])CCC(=O)N12', ['6', '13']]] |
COc1ncc(CN(Cc2sccc2C)CC(C)C)cn1 | {
"ESOL (logS)": -8.797163000000001,
"LogP": 3.513320000000003,
"Molecular Weight": 305.44700000000006,
"QED": 0.7843518011580305
} | C16H23N3OS | ['[3*]OC', '[14*]c1ncc([16*])cn1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1sccc1C', '[4*]CC(C)C'] | [['[3*]OC', '[14*]c1ncc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
CN(CCc1ccccn1)C(=O)COc1ccccc1N | {
"ESOL (logS)": -6.817682399999999,
"LogP": 1.7437,
"Molecular Weight": 285.347,
"QED": 0.8209127480567705
} | C16H19N3O2 | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1N'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccc(CC(C)C(=O)N(C(C)C)C2CCOCC2)cc1 | {
"ESOL (logS)": -8.135133000000002,
"LogP": 3.2898000000000023,
"Molecular Weight": 319.44500000000005,
"QED": 0.8074460898535557
} | C19H29NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C(C)C[8*]', '[5*]N([5*])[5*]', '[4*]C(C)C', '[15*]C1CCOCC1'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C(=O)C(C)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 | {
"ESOL (logS)": -12.302467000000004,
"LogP": 4.574600000000002,
"Molecular Weight": 447.4950000000002,
"QED": 0.3412377894710457
} | C24H25N5O4 | ['[4*]CCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(=O)c2cccc([16*])c2o1', '[14*]c1nn[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(=O)c2cccc([16*])c2o1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc(=O)c2cccc([16*])c2o1', '[14*]c1nn[nH]n1', ['14', '1... |
Cc1nc(C)c(C(=O)Nc2ccc(C(C)C)cc2)s1 | {
"ESOL (logS)": -6.102665000000002,
"LogP": 4.135640000000003,
"Molecular Weight": 274.389,
"QED": 0.913773030833959
} | C15H18N2OS | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(-c2ccc(C#N)c(N3CCOCC3)n2)ccc1F | {
"ESOL (logS)": -4.7292366,
"LogP": 2.9044000000000008,
"Molecular Weight": 297.3329999999999,
"QED": 0.8549355875860234
} | C17H16FN3O | ['[16*]c1ccc(F)c(C)c1', '[14*]c1ccc(C#N)c([14*])n1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1ccc(C#N)c([14*])n1', ['5', '14']], ['[14*]c1ccc(C#N)c([14*])n1', '[16*]c1ccc(F)c(C)c1', ['14', '16']]] |
O=C(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 | {
"ESOL (logS)": -4.5563624,
"LogP": 2.2553,
"Molecular Weight": 335.407,
"QED": 0.9158115849298119
} | C20H21N3O2 | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['1', '5']], ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2.CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2.O=S(=O)(O)O | {
"ESOL (logS)": -19.0704554,
"LogP": 2.496200000000003,
"Molecular Weight": 955.1370000000001,
"QED": 0.06419068298983512
} | C48H66N4O14S | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*][C@H]1CCc2ccc([16*])cc2C1', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c([16*])c1', '[8*]CCO', '[5*]N(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*][C@H]1CCc2ccc([16*])cc2C1', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c([16*])c1', '[8*]CCO', 'O=S(=O)(O)O'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CCc2ccc([16*])cc2C1', ['3', '16']], ['[3*]O[3*]', '[15*][C@H]1CCc2ccc([16*])cc2C1', ['3', '16']], ['[4*]C[C@@H]([... |
CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -8.832999200000003,
"LogP": 4.035900000000003,
"Molecular Weight": 377.4810000000002,
"QED": 0.7003019883340152
} | C21H31NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1... |
CC(NCc1ccc(S(C)=O)cc1)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -8.136463599999999,
"LogP": 2.2184999999999997,
"Molecular Weight": 330.45300000000003,
"QED": 0.8182980440125716
} | C18H22N2O2S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(C)=O)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(S(C)=O)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1cnc([N+](=O)[O-])c1S(=O)(=O)NCCc1ccccc1F | {
"ESOL (logS)": -6.476306999999999,
"LogP": 0.9883999999999997,
"Molecular Weight": 328.325,
"QED": 0.6283088810919908
} | C12H13FN4O4S | ['[12*]S(=O)(=O)c1c([N+](=O)[O-])ncn1C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1F'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c([N+](=O)[O-])ncn1C', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCCCNCCc1ccc(O)c(O)c1 | {
"ESOL (logS)": -6.4604918,
"LogP": 2.0300000000000002,
"Molecular Weight": 209.289,
"QED": 0.496105745243365
} | C12H19NO2 | ['[4*]CCCC', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(O)c(O)c1'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(O)c(O)c1', ['8', '16']]] |
CC(C)c1nc(CCNC(=O)c2c(F)cccc2F)cs1 | {
"ESOL (logS)": -7.416123800000002,
"LogP": 3.5172000000000025,
"Molecular Weight": 310.369,
"QED": 0.917904316239202
} | C15H16F2N2OS | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC(Cc1ccccc1F)NC(=O)c1ccc(=O)[nH]c1 | {
"ESOL (logS)": -5.417878999999999,
"LogP": 1.875,
"Molecular Weight": 274.29499999999996,
"QED": 0.8937956615520783
} | C15H15FN2O2 | ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC(O)CNC(=O)C(N)c1ccc(O)c(Cl)c1 | {
"ESOL (logS)": -4.217683,
"LogP": 0.5424000000000007,
"Molecular Weight": 258.705,
"QED": 0.6339784631277713
} | C11H15ClN2O3 | ['[4*]CC(C)O', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccc(O)c(Cl)c1'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc(O)c(Cl)c1', ['8', '16']]] |
CC(=O)N1CCc2c(n(C(C)=O)c3ccccc23)C1C | {
"ESOL (logS)": -3.061268400000001,
"LogP": 2.7670000000000012,
"Molecular Weight": 270.33200000000005,
"QED": 0.738402197676065
} | C16H18N2O2 | ['[1*]C(C)=O', '[5*]N1CCc2c(n(C(C)=O)c3ccccc23)C1C'] | [['[1*]C(C)=O', '[5*]N1CCc2c(n(C(C)=O)c3ccccc23)C1C', ['1', '5']]] |
O=C1C(O)=C(O)OC1CCC#Cc1cccc2ccccc12 | {
"ESOL (logS)": -4.780132200000001,
"LogP": 3.2245000000000017,
"Molecular Weight": 294.306,
"QED": 0.8345335759568853
} | C18H14O4 | ['[13*]C1OC(O)=C(O)C1=O', '[8*]CCC#Cc1cccc2ccccc12'] | [['[8*]CCC#Cc1cccc2ccccc12', '[13*]C1OC(O)=C(O)C1=O', ['8', '13']]] |
COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCCN3CCN(C)CC3)cc2)c(=O)c2cc(OC)ccc12 | {
"ESOL (logS)": -11.246146400000004,
"LogP": 4.235600000000003,
"Molecular Weight": 539.6320000000004,
"QED": 0.2733232945030153
} | C32H33N3O5 | ['[3*]OC', '[9*]n1c2c(c3ccc([16*])cc3c1=O)C(=O)c1cc([16*])ccc1-2', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCN(C)CC1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[9*]n1c2c(c3ccc([16*])cc3c1=O)C(=O)c1cc([16*])ccc1-2', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[9*]n1c2c(c3ccc([16*])cc3c1=O)C(=O)c1cc([16*])ccc1-2', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[9*]n1c2c(c3c... |
CC1CC1C(=O)OCC(=O)Nc1ccc(Cl)cn1 | {
"ESOL (logS)": -5.315741,
"LogP": 1.8726999999999998,
"Molecular Weight": 268.7,
"QED": 0.846739372251439
} | C12H13ClN2O3 | ['[15*]C1CC1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1C', ['6', '15']]] |
O=C1Nc2cc(C(F)(F)F)ccc2SC1c1cc(Cl)ccc1O | {
"ESOL (logS)": -5.535924200000002,
"LogP": 4.8499000000000025,
"Molecular Weight": 359.7560000000001,
"QED": 0.7648661828077347
} | C15H9ClF3NO2S | ['[13*]C1Sc2ccc([16*])cc2NC1=O', '[8*]C(F)(F)F', '[16*]c1cc(Cl)ccc1O'] | [['[8*]C(F)(F)F', '[13*]C1Sc2ccc([16*])cc2NC1=O', ['8', '16']], ['[13*]C1Sc2ccc([16*])cc2NC1=O', '[16*]c1cc(Cl)ccc1O', ['13', '16']]] |
O=C(COc1cccnc1)N1CCC(Oc2cccnn2)CC1 | {
"ESOL (logS)": -5.924791000000001,
"LogP": 1.3203999999999998,
"Molecular Weight": 314.3450000000001,
"QED": 0.8281537326488179
} | C16H18N4O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccnc1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cccnn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccnn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']]] |
O=C1C(Oc2ccccc2)C(c2ccc3c(c2)OCO3)N1CCc1ccc(F)cc1 | {
"ESOL (logS)": -9.130275000000001,
"LogP": 4.128000000000004,
"Molecular Weight": 405.4250000000001,
"QED": 0.5789376224410474
} | C24H20FNO4 | ['[10*]N1C(=O)C([15*])C1[13*]', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)OCO2', '[8*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[10*]N1C(=O)C([15*])C1[13*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CC[8*]', '[10*]N1C(=O)C([15*])C1[13*]', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[10*]N1C(=O)C([15*])C1[13*]', '[16*]c1ccc2c(c1)OCO2', ['13', '16']]] |
COC(=O)C1(Cc2ccccc2)CC(=O)OC1c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -8.995222400000001,
"LogP": 3.102500000000002,
"Molecular Weight": 400.4270000000002,
"QED": 0.660829485643154
} | C22H24O7 | ['[3*]OC', '[1*]C([6*])=O', '[13*]C1OC(=O)CC1([15*])[15*]', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[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']], ['[1*]C([6*])=O', '[13*]C1OC(=O)CC1([15*])[15*]', ['6', '15']], ['[8*]C[8*]', '[13*]C1OC(... |
COC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1 | {
"ESOL (logS)": -3.4253210000000003,
"LogP": -0.1400999999999999,
"Molecular Weight": 298.32000000000005,
"QED": 0.7815615597295391
} | C12H14N2O5S | ['[3*]OC', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['10', '16']]] |
O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N1CCCCC1 | {
"ESOL (logS)": -5.887871600000002,
"LogP": 3.0760000000000014,
"Molecular Weight": 347.41800000000023,
"QED": 0.7315633872288085
} | C21H21N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccc2ccccc2c1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc2ccccc2c1', ['14', '16']]] |
Cc1cc(Br)ccc1NC(=O)CCN1C(=O)c2ccncc2C1=O | {
"ESOL (logS)": -6.626681800000001,
"LogP": 2.7773200000000005,
"Molecular Weight": 388.2210000000002,
"QED": 0.8174500687730983
} | C17H14BrN3O3 | ['[16*]c1ccc(Br)cc1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[10*]N1C(=O)c2ccncc2C1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)c2ccncc2C1=O', ['8', '10']]] |
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