smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3cc(Br)cc(-c4nnn[nH]4)c3)C[C@H]3C[C@H]32)c2ccccc12 | {
"ESOL (logS)": -9.237284200000001,
"LogP": 3.414600000000002,
"Molecular Weight": 548.4010000000002,
"QED": 0.3560067316753363
} | C25H22BrN7O3 | ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc(Br)c1', '[14*]c1nnn[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['6', '13']], ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]... |
Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NNS(=O)(=O)c3ccccc3[N+](=O)[O-])cs2)n1 | {
"ESOL (logS)": -7.885929200000001,
"LogP": 2.18752,
"Molecular Weight": 476.41800000000023,
"QED": 0.4090350117834519
} | C15H11F3N6O5S2 | ['[9*]n1nc(C)cc1[14*]', '[8*]C(F)(F)F', '[14*]c1csc([14*])n1', '[6*]C(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-]'] | [['[6*]C(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-]', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]C(F)(F)F', '[9*]n1nc(C)cc1[14*]', ['8', '14']], ['[9*]n1nc(C)cc1[14*]', '[14*]c1csc([14*])n1', ['9', '14']]] |
Cc1ccc(F)cc1C(=O)Nc1ccc(Cl)cc1C(N)=O | {
"ESOL (logS)": -5.675082400000001,
"LogP": 3.138720000000001,
"Molecular Weight": 306.7240000000001,
"QED": 0.9140652945791722
} | C15H12ClFN2O2 | ['[16*]c1cc(F)ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1C', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
Cc1cnccc1CN(C)Cc1cc(C(C)C)n[nH]1 | {
"ESOL (logS)": -6.685055400000001,
"LogP": 2.868520000000001,
"Molecular Weight": 258.36899999999997,
"QED": 0.8965830654234249
} | C15H22N4 | ['[16*]c1ccncc1C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', '[8*]C(C)C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccncc1C', ['8', '16']]] |
COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCC(=O)NO | {
"ESOL (logS)": -7.6073562,
"LogP": 2.5989199999999997,
"Molecular Weight": 368.39300000000014,
"QED": 0.509780249191845
} | C19H20N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N([5*])C', '[14*]c1nc(C)nc2ccccc12', '[3*]O[3*]', '[4*]CC(=O)NO'] | [['[3*]O[3*]', '[4*]CC(=O)NO', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N([5*])C', '[14*]c1nc(C)nc2ccccc12', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
COc1cc(NC(C)CCCN)c2nccc(C=C(C)C)c2c1 | {
"ESOL (logS)": -9.217076000000002,
"LogP": 4.205900000000002,
"Molecular Weight": 313.44500000000005,
"QED": 0.803764869267584
} | C19H27N3O | ['[3*]OC', '[7*]=Cc1ccnc2c([16*])cc([16*])cc12', '[5*]N[5*]', '[4*]C(C)CCCN', '[7*]=C(C)C'] | [['[3*]OC', '[7*]=Cc1ccnc2c([16*])cc([16*])cc12', ['3', '16']], ['[4*]C(C)CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1ccnc2c([16*])cc([16*])cc12', ['5', '16']], ['[7*]=Cc1ccnc2c([16*])cc([16*])cc12', '[7*]=C(C)C', ['7', '7']]] |
Cc1cc2c(cc1CO)N1Cc3cc(C)c(CO)cc3N(C2)C1 | {
"ESOL (logS)": -4.4774776,
"LogP": 2.5857400000000013,
"Molecular Weight": 310.39700000000005,
"QED": 0.8949082418072918
} | C19H22N2O2 | ['[16*]c1cc2c(cc1C)CN1CN2Cc2cc(C)c([16*])cc21', '[8*]CO', '[8*]CO'] | [['[8*]CO', '[16*]c1cc2c(cc1C)CN1CN2Cc2cc(C)c([16*])cc21', ['8', '16']], ['[8*]CO', '[16*]c1cc2c(cc1C)CN1CN2Cc2cc(C)c([16*])cc21', ['8', '16']]] |
CCNC(=O)Nc1cn(-c2ncc(C)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12 | {
"ESOL (logS)": -6.364907800000001,
"LogP": 2.6310200000000012,
"Molecular Weight": 403.44600000000014,
"QED": 0.5447563904709234
} | C21H21N7O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])c2ncc([16*])cc21', '[14*]c1ncc(C)cn1', '[16*]c1ccn(C)c(=O)c1'] | [['[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*]N[5*]', '[9*]n1cc([16*])c2ncc([16*])cc21', ['5', '16']], ['[9*]n1cc([16*])c2ncc([16*])cc21', '[14*]c1ncc(C)cn1', ['9', '14']], ['[9*]n1cc([16*])c2ncc([16*])cc21', '[16*]c1ccn(C)c(=O)c1', [... |
COC(=O)c1ccc(NC(=O)CN(C)C(C)=O)cc1 | {
"ESOL (logS)": -4.669242199999999,
"LogP": 0.8899999999999995,
"Molecular Weight": 264.28099999999995,
"QED": 0.819370634127345
} | C13H16N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
c1ccc2c(c1)-c1nc3ccccc3cc1C2N1CCOCC1 | {
"ESOL (logS)": -4.547921400000002,
"LogP": 3.6368000000000027,
"Molecular Weight": 302.3770000000001,
"QED": 0.6860740828208765
} | C20H18N2O | ['c1ccc2c(c1)-c1nc3ccccc3cc1C2N1CCOCC1'] | [] |
CCc1nc(CC(=O)N2CCCC2c2c(C)nn(C)c2C)cs1 | {
"ESOL (logS)": -6.397417800000001,
"LogP": 2.962040000000002,
"Molecular Weight": 332.473,
"QED": 0.8647644888036958
} | C17H24N4OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)nn(C)c1C', ['13', '16']]] |
Cc1cc(NNC(=O)Nc2cccc(Cl)c2)nc2c1c(C)nn2C | {
"ESOL (logS)": -5.803695400000002,
"LogP": 3.3871400000000014,
"Molecular Weight": 344.80600000000015,
"QED": 0.6358178722044634
} | C16H17ClN6O | ['[1*]C(=O)NNc1cc(C)c2c(C)nn(C)c2n1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)NNc1cc(C)c2c(C)nn(C)c2n1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
Cc1cc(C)n2nc(SCc3cc(=O)n(C)c(=O)n3C)nc2n1 | {
"ESOL (logS)": -3.798240999999999,
"LogP": 0.43083999999999945,
"Molecular Weight": 332.38900000000007,
"QED": 0.6465748206528803
} | C14H16N6O2S | ['[14*]c1nc2nc(C)cc(C)n2n1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['11', '14']]] |
CC(C)COC(C)C(=O)Nc1ccc(Cl)c(N)c1 | {
"ESOL (logS)": -6.729446,
"LogP": 2.9218,
"Molecular Weight": 270.76,
"QED": 0.8088062536892443
} | C13H19ClN2O2 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(Cl)c(N)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(N)c1', ['5', '16']]] |
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -4.321668600000001,
"LogP": 0.5359200000000002,
"Molecular Weight": 384.84500000000014,
"QED": 0.8026993205283416
} | C15H17ClN4O4S | ['[12*]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
Cc1nonc1NC(=O)c1cc2c(C(C)C)nn(C)c2s1 | {
"ESOL (logS)": -5.127460200000002,
"LogP": 2.701920000000001,
"Molecular Weight": 305.36300000000006,
"QED": 0.803720391254836
} | C13H15N5O2S | ['[14*]c1nonc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c([14*])nn(C)c2s1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nonc1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2c([14*])nn(C)c2s1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc2c([14*])nn(C)c2s1', ['8', '14']]] |
Cc1nc2nnc3c(=O)n(-c4ccc(F)c(Cl)c4)ccc3n2n1 | {
"ESOL (logS)": -3.3807235999999996,
"LogP": 1.9243199999999994,
"Molecular Weight": 330.71000000000004,
"QED": 0.5326255064934502
} | C14H8ClFN6O | ['[9*]n1ccc2c(nnc3nc(C)nn32)c1=O', '[16*]c1ccc(F)c(Cl)c1'] | [['[9*]n1ccc2c(nnc3nc(C)nn32)c1=O', '[16*]c1ccc(F)c(Cl)c1', ['9', '16']]] |
CCc1ccccc1N1CC(C(=O)NCCC(=O)OC)CC1=O | {
"ESOL (logS)": -6.7310685999999995,
"LogP": 1.2811999999999997,
"Molecular Weight": 318.37300000000005,
"QED": 0.8018378653600335
} | C17H22N2O4 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
CC(C)(C)OC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C | {
"ESOL (logS)": -6.333344800000001,
"LogP": 2.9179000000000004,
"Molecular Weight": 337.26900000000006,
"QED": 0.6308362589523169
} | C18H32BNO4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C'] | [['[1*]C(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1)C(C)C | {
"ESOL (logS)": -15.886012400000006,
"LogP": 6.872240000000007,
"Molecular Weight": 510.72600000000034,
"QED": 0.20444239151523108
} | C33H42N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', '[16*]c1cc(C)cc(C)c1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CCCC[8*]', '[16*]c1cccnc1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1[nH]... |
COc1ccc2c(c1)C(=O)[C@H](OC(=O)Nc1ccc(C)c(Br)c1)[C@@H](c1ccc(OC)c(Br)c1)O2 | {
"ESOL (logS)": -10.820442000000003,
"LogP": 6.470920000000004,
"Molecular Weight": 591.2520000000002,
"QED": 0.3665394422653007
} | C25H21Br2NO6 | ['[3*]OC', '[13*][C@H]1Oc2ccc([16*])cc2C(=O)[C@@H]1[15*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(Br)c1', '[16*]c1ccc([16*])c(Br)c1', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@H]1Oc2ccc([16*])cc2C(=O)[C@@H]1[15*]', ['3', '15']], ['[3*]OC', '[13*][C@H]1Oc2ccc([16*])cc2C(=O)[C@@H]1[15*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c... |
Cc1cc(C(=O)Nc2ccc(Sc3nncn3C)cc2)no1 | {
"ESOL (logS)": -5.811682200000001,
"LogP": 2.5150200000000007,
"Molecular Weight": 315.35800000000006,
"QED": 0.7959192582200654
} | C14H13N5O2S | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[14*]c1nncn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
C[C@@H](O)C[C@H]1CCC[NH+]1C/C=C/c1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -6.655006199999999,
"LogP": 1.4262,
"Molecular Weight": 291.37100000000004,
"QED": 0.6151858765727413
} | C16H23N2O3+ | ['[8*]C[C@@H](C)O', '[5*][NH+]1CCC[C@@H]1[13*]', '[4*]CC=[7*]', '[7*]=Cc1ccccc1[N+](=O)[O-]'] | [['[4*]CC=[7*]', '[5*][NH+]1CCC[C@@H]1[13*]', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1[N+](=O)[O-]', ['7', '7']], ['[8*]C[C@@H](C)O', '[5*][NH+]1CCC[C@@H]1[13*]', ['8', '13']]] |
CC(C)CC1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1O | {
"ESOL (logS)": -7.892611200000002,
"LogP": 4.0294000000000025,
"Molecular Weight": 356.4660000000002,
"QED": 0.6970908388281399
} | C21H28N2O3 | ['[8*]CC(C)C', '[1*]C(=O)C1=C(O)C([13*])NC1=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C1=C(O)C([13*])NC1=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC(C)C', '[1*]C(=O)C1=C(O)C([13*])NC1=O', ['8', '13']], ['[15*]C1CCCCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1 | {
"ESOL (logS)": -4.162539600000001,
"LogP": 1.3836,
"Molecular Weight": 349.81800000000015,
"QED": 0.8101664126377845
} | C17H20ClN3O3 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
CN(C1CCCC1)S(=O)(=O)c1ccccc1Br | {
"ESOL (logS)": -5.798749200000001,
"LogP": 3.0122000000000018,
"Molecular Weight": 318.236,
"QED": 0.8589961034847885
} | C12H16BrNO2S | ['[5*]N([5*])C', '[15*]C1CCCC1', '[12*]S(=O)(=O)c1ccccc1Br'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1Br', ['5', '12']], ['[5*]N([5*])C', '[15*]C1CCCC1', ['5', '15']]] |
Cc1ccc(C(=O)Nc2nc(-c3cccc(N)c3)cs2)cc1C | {
"ESOL (logS)": -6.353917400000001,
"LogP": 4.261440000000002,
"Molecular Weight": 323.42100000000005,
"QED": 0.7076062062924694
} | C18H17N3OS | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccc(N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccc(N)c1', ['14', '16']]] |
NCCCN(Cc1ccccc1)Cc1ccc(Cl)cc1 | {
"ESOL (logS)": -8.938026400000002,
"LogP": 3.6910000000000025,
"Molecular Weight": 288.822,
"QED": 0.8417929153798768
} | C17H21ClN2 | ['[4*]CCCN', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CCCN', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1 | {
"ESOL (logS)": -11.402513200000001,
"LogP": 5.242140000000004,
"Molecular Weight": 462.5750000000001,
"QED": 0.37393144405529366
} | C25H26N4O3S | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[12... |
CC(C)Sc1nnc(-c2ccncc2)n1-c1ccccc1 | {
"ESOL (logS)": -6.720447800000001,
"LogP": 3.8298000000000023,
"Molecular Weight": 296.39900000000006,
"QED": 0.686298433061548
} | C16H16N4S | ['[4*]C(C)C', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
COCc1nnc(-n2nncc2-c2ccc(N)cc2)s1 | {
"ESOL (logS)": -4.9477552,
"LogP": 1.5144000000000002,
"Molecular Weight": 288.336,
"QED": 0.7316530366842089
} | C12H12N6OS | ['[3*]OC', '[4*]C[8*]', '[14*]c1nnc([14*])s1', '[9*]n1nncc1[14*]', '[16*]c1ccc(N)cc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[9*]n1nncc1[14*]', '[14*]c1nnc([14*])s1', ['9', '14']], ['[9*]n1nncc1[14*]', '[16*]c1ccc(N)cc1', ['14', '16']]] |
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2c(CC)nc3ccccc3c2=O)cc1 | {
"ESOL (logS)": -10.353437200000002,
"LogP": 2.3856,
"Molecular Weight": 485.5660000000003,
"QED": 0.3978022765576994
} | C23H27N5O5S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[8*]CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n... |
COc1ccc(CCNS(=O)(=O)N2CCCC(C)C2)cc1 | {
"ESOL (logS)": -7.089616999999999,
"LogP": 1.8039999999999996,
"Molecular Weight": 312.435,
"QED": 0.8712560003228231
} | C15H24N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]NS(=O)(=O)N1CCCC(C)C1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]NS(=O)(=O)N1CCCC(C)C1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCCN1C(=O)C2CCC1CN(c1cc(C#N)ccn1)C2 | {
"ESOL (logS)": -4.9791788,
"LogP": 1.0268799999999993,
"Molecular Weight": 300.362,
"QED": 0.8303463431036286
} | C16H20N4O2 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CC2CCC(C1)N([10*])C2=O', '[14*]c1cc(C#N)ccn1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N1CC2CCC(C1)N([10*])C2=O', '[14*]c1cc(C#N)ccn1', ['5', '14']], ['[4*]CC[8*]', '[5*]N1CC2CCC(C1)N([10*])C2=O', ['8', '10']]] |
Cc1ccc2c(cnn2CCC(=O)Nc2cc(C)nn2C)c1 | {
"ESOL (logS)": -5.7693716,
"LogP": 2.4154400000000003,
"Molecular Weight": 297.362,
"QED": 0.8040165960988237
} | C16H19N5O | ['[9*]n1ncc2cc(C)ccc21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1cc(C)nn1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc(C)ccc21', ['8', '9']]] |
C[S+](CC[C@H](NC(=O)CNCCN)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C([O-])C(F)(F)F | {
"ESOL (logS)": -8.663831600000004,
"LogP": -3.917799999999995,
"Molecular Weight": 612.5880000000003,
"QED": 0.08920751321839349
} | C21H31F3N8O8S | ['[4*][C@@H](CC[S+](C)C[8*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCN', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(N)ncnc21', 'O=C([O-])C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC[S+](C)C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CC[S+](C)C[8*])C(=O)O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][... |
CCCCCCCCCOC(=O)C[n+]1csc(CCO)c1C.[Cl-] | {
"ESOL (logS)": -10.7577668,
"LogP": 0.17662000000000205,
"Molecular Weight": 363.95100000000014,
"QED": 0.32720085098474916
} | C17H30ClNO3S | ['[4*]CCCCCCCCC', '[3*]O[3*]', '[1*]C(=O)C[n+]1csc([14*])c1C', '[8*]CCO', '[Cl-]'] | [['[1*]C(=O)C[n+]1csc([14*])c1C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCCCCC', ['3', '4']], ['[8*]CCO', '[1*]C(=O)C[n+]1csc([14*])c1C', ['8', '14']]] |
O=S(=O)(c1ccc(-c2nnc(C3CCC3)o2)s1)N1CCCC1 | {
"ESOL (logS)": -6.304103400000002,
"LogP": 2.850100000000001,
"Molecular Weight": 339.4420000000001,
"QED": 0.85588696921976
} | C14H17N3O3S2 | ['[12*]S(=O)(=O)c1ccc([14*])s1', '[14*]c1nnc([14*])o1', '[15*]C1CCC1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[12*]S(=O)(=O)c1ccc([14*])s1', '[14*]c1nnc([14*])o1', ['14', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CCC1', ['14', '15']]] |
O=S1(=O)C[C@H]2N=C(S)N(c3ccccc3)[C@H]2C1 | {
"ESOL (logS)": -2.5173906000000006,
"LogP": 0.958,
"Molecular Weight": 268.36300000000006,
"QED": 0.7718201791380874
} | C11H12N2O2S2 | ['[5*]N1C(S)=N[C@@H]2CS(=O)(=O)C[C@@H]21', '[16*]c1ccccc1'] | [['[5*]N1C(S)=N[C@@H]2CS(=O)(=O)C[C@@H]21', '[16*]c1ccccc1', ['5', '16']]] |
Cc1ccc(OCCNC(=O)NCc2cnc(C)s2)cc1 | {
"ESOL (logS)": -7.4395268,
"LogP": 2.638140000000001,
"Molecular Weight": 305.403,
"QED": 0.8064945361009149
} | C15H19N3O2S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)C(F)(F)F | {
"ESOL (logS)": -11.466724400000004,
"LogP": 2.1880000000000024,
"Molecular Weight": 544.5620000000004,
"QED": 0.3639463623182779
} | C23H37F5N4O5 | ['[4*]C(C)C(=O)C(F)(F)C(F)(F)F', '[5*]N[5*]', '[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(=O)C(F)(F)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*]... |
COc1ccc(CCNC(=O)c2ccccc2N)cc1OC | {
"ESOL (logS)": -7.1690746,
"LogP": 2.2585000000000006,
"Molecular Weight": 300.35800000000006,
"QED": 0.8025796449599373
} | C17H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1N', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1N', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCC(=O)Nc1cc(C(=O)N(C)c2ccccc2)ccc1OC | {
"ESOL (logS)": -7.3044768000000015,
"LogP": 3.3203000000000022,
"Molecular Weight": 312.3690000000001,
"QED": 0.921100414737464
} | C18H20N2O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC(Cn1ncc2ccccc2c1=O)Nc1nccnc1OC(C)C | {
"ESOL (logS)": -7.4150828,
"LogP": 2.4743000000000004,
"Molecular Weight": 339.3990000000001,
"QED": 0.7428314197864362
} | C18H21N5O2 | ['[4*]C(C)C[8*]', '[9*]n1ncc2ccccc2c1=O', '[5*]N[5*]', '[14*]c1nccnc1[14*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccnc1[14*]', ['5', '14']], ['[4*]C(C)C[8*]', '[9*]n1ncc2ccccc2c1=O', ['8', '9']]] |
CC(=O)Nc1cc(S(=O)(=O)N(CC(C)C)CC(C)C)ccc1F | {
"ESOL (logS)": -8.8362864,
"LogP": 3.086800000000002,
"Molecular Weight": 344.452,
"QED": 0.8264250256601212
} | C16H25FN2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '16']]] |
COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3cc(C)ncn3)ccc21 | {
"ESOL (logS)": -10.981970800000003,
"LogP": 5.723420000000004,
"Molecular Weight": 584.551,
"QED": 0.25616452664812256
} | C28H20F4N4O4S | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1cc(C)ncn1'] | [['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)ncn1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[16*]c1cc([16*])c(F)cc1[16*]', ['9', '16']], ... |
O=C(Nc1ccc(OCCN2CCCCC2)cc1)Nc1ccc(N(CCCl)CCCl)cc1 | {
"ESOL (logS)": -14.008561400000005,
"LogP": 5.479300000000006,
"Molecular Weight": 479.4520000000001,
"QED": 0.41941673181256695
} | C24H32Cl2N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[5... |
Cc1noc(C)c1S(=O)(=O)NC(CO)Cc1ccccc1 | {
"ESOL (logS)": -6.481529199999999,
"LogP": 1.1733399999999996,
"Molecular Weight": 310.375,
"QED": 0.8353941672066437
} | C14H18N2O4S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N[5*]', '[4*]C(C[8*])CO', '[16*]c1ccccc1'] | [['[4*]C(C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[4*]C(C[8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
COc1c2c(cc3oc(=O)c4c5ccc(O)cc5oc4c13)OC(C)(C)CC2 | {
"ESOL (logS)": -5.230913800000002,
"LogP": 4.510200000000002,
"Molecular Weight": 366.3690000000002,
"QED": 0.4992250671908872
} | C21H18O6 | ['[3*]OC', '[16*]c1c2c(cc3oc(=O)c4c5ccc(O)cc5oc4c13)OC(C)(C)CC2'] | [['[3*]OC', '[16*]c1c2c(cc3oc(=O)c4c5ccc(O)cc5oc4c13)OC(C)(C)CC2', ['3', '16']]] |
COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 | {
"ESOL (logS)": -6.404801,
"LogP": 2.1022,
"Molecular Weight": 312.325,
"QED": 0.7554159945539841
} | C17H16N2O4 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)cco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)cco1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']]] |
NC(=O)CCN1CCN(CCOC2Cc3cc(Cl)ccc3Sc3ccccc32)CC1 | {
"ESOL (logS)": -9.656039200000002,
"LogP": 3.5980000000000025,
"Molecular Weight": 446.01600000000013,
"QED": 0.7051928585926558
} | C23H28ClN3O2S | ['[4*]CCC(N)=O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]OC1Cc2cc(Cl)ccc2Sc2ccccc21'] | [['[3*]OC1Cc2cc(Cl)ccc2Sc2ccccc21', '[4*]CC[4*]', ['3', '4']], ['[4*]CCC(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
O=c1ccc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 | {
"ESOL (logS)": -8.326982600000004,
"LogP": 5.695800000000005,
"Molecular Weight": 506.5530000000003,
"QED": 0.31935330948904644
} | C27H21F3N4OS | ['[9*]n1c(=O)ccc2cnc3ccc([16*])cc3c21', '[16*]c1ccsc1', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCNCC1', '[8*]C(F)(F)F'] | [['[5*]N1CCNCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[9*]n1c(=O)ccc2cnc3ccc([16*])cc3c21', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[9*]n1c(=O)ccc2cnc3ccc([16*])cc3c21', '[16*]c1ccsc1', ['16', '16']]] |
Cc1ccc(F)cc1NC(=O)C(=O)N1CCC(O)CC1 | {
"ESOL (logS)": -2.6530834,
"LogP": 1.0559199999999997,
"Molecular Weight": 280.29900000000004,
"QED": 0.7556233651946995
} | C14H17FN2O3 | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N1CCC(O)CC1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N1CCC(O)CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']]] |
CN(C)C(=O)c1cccc(OC(=O)c2cc(C(N)=O)cs2)c1 | {
"ESOL (logS)": -5.4916348,
"LogP": 1.7680000000000002,
"Molecular Weight": 318.354,
"QED": 0.6869430927523508
} | C15H14N2O4S | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']]] |
COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCCC4)ccc3c2=O)c1 | {
"ESOL (logS)": -8.101956000000001,
"LogP": 1.5722999999999998,
"Molecular Weight": 422.48500000000035,
"QED": 0.6026307442038393
} | C23H26N4O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['8', '9']], ['[8*]C... |
Cc1c(OCCN2CCCC2)ccc2c(=O)cc(N3CCOCC3)oc12 | {
"ESOL (logS)": -6.8862662000000014,
"LogP": 2.4126200000000004,
"Molecular Weight": 358.4380000000002,
"QED": 0.8181745873620379
} | C20H26N2O4 | ['[14*]c1cc(=O)c2ccc([16*])c(C)c2o1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])c(C)c2o1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)c2ccc([16*])c(C)c2o1', ['5', '14']]] |
Cc1cc(C(O)CNC(=O)c2ccc(F)cc2)ccc1F | {
"ESOL (logS)": -6.066112,
"LogP": 2.736620000000001,
"Molecular Weight": 291.297,
"QED": 0.9097055114012238
} | C16H15F2NO2 | ['[16*]c1ccc(F)c(C)c1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
Cc1nn(-c2ccccc2)c(CN2CC[NH+](C(C)C)CC2)c1C#N | {
"ESOL (logS)": -5.2132214,
"LogP": 1.1612999999999998,
"Molecular Weight": 324.45200000000006,
"QED": 0.9181351562893983
} | C19H26N5+ | ['[9*]n1nc(C)c(C#N)c1[14*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', '[4*]C(C)C'] | [['[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C(C)C', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[9*]n1nc(C)c(C#N)c1[14*]', ['8', '14']], ['[9*]n1nc(C)c(C#N)c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
COCc1ccccc1NC(=O)Nc1ccccc1 | {
"ESOL (logS)": -6.315601,
"LogP": 3.477000000000001,
"Molecular Weight": 256.305,
"QED": 0.8795063985859759
} | C15H16N2O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cc(CN(C)C(=O)c2cn(C)nc2C(C)(C)C)no1 | {
"ESOL (logS)": -4.970594,
"LogP": 2.28622,
"Molecular Weight": 290.367,
"QED": 0.8696734711086471
} | C15H22N4O2 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
CC1CCC(CCC(=O)N(Cc2cccnc2)c2ccc(F)cc2)O1 | {
"ESOL (logS)": -8.788974800000002,
"LogP": 4.101600000000003,
"Molecular Weight": 342.41400000000004,
"QED": 0.793556266570177
} | C20H23FN2O2 | ['[13*]C1CCC(C)O1', '[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[13*]C1CCC(C)O1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(c1ccc(O)cc1F)N1CCc2ccsc2C1 | {
"ESOL (logS)": -3.793903000000001,
"LogP": 2.7913000000000014,
"Molecular Weight": 277.32,
"QED": 0.8704262731346134
} | C14H12FNO2S | ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1F', '[5*]N1CCc2ccsc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccsc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1F', ['6', '16']]] |
COc1cccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 | {
"ESOL (logS)": -7.770422800000002,
"LogP": 3.8460000000000027,
"Molecular Weight": 355.39400000000006,
"QED": 0.6504178361315955
} | C19H21N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']]] |
CCN(CC)CN(C)c1ccc(/C=N/NC(=O)c2ccncc2)cc1 | {
"ESOL (logS)": -9.094576600000002,
"LogP": 2.5810000000000013,
"Molecular Weight": 339.44300000000004,
"QED": 0.45613278536575325
} | C19H25N5O | ['[4*]CC', '[5*]N([5*])CN([5*])C', '[4*]CC', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccncc1'] | [['[4*]CC', '[5*]N([5*])CN([5*])C', ['4', '5']], ['[4*]CC', '[5*]N([5*])CN([5*])C', ['4', '5']], ['[5*]N([5*])CN([5*])C', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccncc1', ['6', '16']]] |
CC(C)NCC(O)COc1cccc2c1C[C@H](O)[C@@H](O)C2 | {
"ESOL (logS)": -5.671510799999999,
"LogP": 0.24469999999999936,
"Molecular Weight": 295.379,
"QED": 0.6045139096827645
} | C16H25NO4 | ['[4*]C(C)C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2c1C[C@H](O)[C@@H](O)C2'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1C[C@H](O)[C@@H](O)C2', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
CN(C)S(=O)(=O)c1ccc(C(=O)NCCO)o1 | {
"ESOL (logS)": -4.2329394,
"LogP": -0.7479999999999996,
"Molecular Weight": 262.287,
"QED": 0.7271211498229151
} | C9H14N2O5S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([14*])o1', ['6', '14']]] |
COc1cc(C(=O)NC2CCCCCC2)sc1S(N)(=O)=O | {
"ESOL (logS)": -5.5688924,
"LogP": 1.8567000000000002,
"Molecular Weight": 332.447,
"QED": 0.8221310071223212
} | C13H20N2O4S2 | ['[3*]OC', '[14*]c1cc([16*])c(S(N)(=O)=O)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])c(S(N)(=O)=O)s1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(S(N)(=O)=O)s1', ['6', '14']]] |
O=C1Nc2ccccc2/C1=N/c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -3.5366403999999996,
"LogP": 2.6358000000000006,
"Molecular Weight": 262.27199999999993,
"QED": 0.7073639696561805
} | C15H10N4O | ['O=C1Nc2ccccc2/C1=N/c1nc2ccccc2[nH]1'] | [] |
COc1ccc(CCN2CC(C#N)=C3c4cc(OC)c(OC)cc4CCN3C2)cc1OC | {
"ESOL (logS)": -9.355884200000002,
"LogP": 3.3295800000000018,
"Molecular Weight": 435.5240000000003,
"QED": 0.6608518488668117
} | C25H29N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N1CC(C#N)=C2c3cc([16*])c([16*])cc3CCN2C1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[5*]N1CC(C#N)=C2c3cc([16*])c([16*])cc3CCN2C1', ['3', '16']], ['[3*]OC', '[5*]N1CC(C#N)=C2c3cc([16*])c([16*])cc3CCN2C1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CC(C#N)=C2c3cc([16*])c([16*])cc3CCN2C1'... |
CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3[nH]c4ccccc4c3c2)cc1 | {
"ESOL (logS)": -8.191537000000002,
"LogP": 4.044700000000002,
"Molecular Weight": 392.4800000000001,
"QED": 0.5378446591976445
} | C22H20N2O3S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c3ccccc3c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c3ccccc3c2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['8', '16']]] |
O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CC3)n1 | {
"ESOL (logS)": -7.790777600000002,
"LogP": 4.818900000000002,
"Molecular Weight": 400.46300000000014,
"QED": 0.4797154526425742
} | C22H16N4O2S | ['[6*]C(=O)O', '[14*]c1cccc([14*])n1', '[16*]c1ccc2c(c1)/C(=N\\Nc1nc3ccccc3s1)CC2'] | [['[6*]C(=O)O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[14*]c1cccc([14*])n1', '[16*]c1ccc2c(c1)/C(=N\\Nc1nc3ccccc3s1)CC2', ['14', '16']]] |
O=CN[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl | {
"ESOL (logS)": -7.0536702,
"LogP": 3.568500000000001,
"Molecular Weight": 376.696,
"QED": 0.330405356506991
} | C14H12Cl3N3OS | ['[5*]NC=O', '[4*]C([4*])C(Cl)(Cl)Cl', '[5*]NC(=S)N[5*]', '[16*]c1cccc2ccccc12'] | [['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]NC=O', ['4', '5']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']]] |
O=C(Nc1nnc(C(F)(F)F)s1)c1csc2ccccc12 | {
"ESOL (logS)": -5.500890600000002,
"LogP": 4.023900000000002,
"Molecular Weight": 329.3280000000001,
"QED": 0.772305815421415
} | C12H6F3N3OS2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F', '[16*]c1csc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1csc2ccccc12', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2Cl)OC1(C)C | {
"ESOL (logS)": -11.668194000000002,
"LogP": 4.555620000000003,
"Molecular Weight": 639.057,
"QED": 0.12191846225906797
} | C32H31ClN2O10 | ['[3*]OC', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](O)[C@H]1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc(C)[nH]1', '[3*]O[3*]', '[16*]c1ccc2c(O)c([16*])c(=O)oc2c1Cl', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]OC', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](O)[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](O)[C@H]1[1... |
CC(NC(=O)NCc1ccccc1F)C(=O)N1CCCCC1C | {
"ESOL (logS)": -6.049727200000001,
"LogP": 2.4144000000000005,
"Molecular Weight": 321.39600000000013,
"QED": 0.8944688519475561
} | C17H24FN3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[5*]N1CCCCC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
NC(=O)NCCC(=O)NCCOc1ccc(F)cc1 | {
"ESOL (logS)": -6.532344199999999,
"LogP": 0.3791,
"Molecular Weight": 269.27599999999995,
"QED": 0.6245522512615092
} | C12H16FN3O3 | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
Cn1cc(-c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cn1 | {
"ESOL (logS)": -5.319880000000002,
"LogP": 3.634800000000002,
"Molecular Weight": 318.38000000000005,
"QED": 0.7841301462555612
} | C19H18N4O | ['[16*]c1cnn(C)c1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1cnn(C)c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
O=C1c2ccccc2C(=O)c2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 | {
"ESOL (logS)": -4.642500200000001,
"LogP": 2.760300000000001,
"Molecular Weight": 319.276,
"QED": 0.451467528679251
} | C17H9N3O4 | ['[14*]c1nc2c([nH]1)C(=O)c1ccccc1C2=O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[14*]c1nc2c([nH]1)C(=O)c1ccccc1C2=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
CC=Cc1ccc(OCCOC(C)=O)c(OC)c1 | {
"ESOL (logS)": -7.250048799999999,
"LogP": 2.6702000000000004,
"Molecular Weight": 250.29399999999995,
"QED": 0.5748799121136903
} | C14H18O4 | ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', ['7', '7']]] |
COc1ccc(Cc2nnc(N/N=C3\C(=O)Nc4ccccc43)n(N)c2=O)cc1 | {
"ESOL (logS)": -5.628098200000001,
"LogP": 0.7197999999999993,
"Molecular Weight": 391.39100000000013,
"QED": 0.4304608772976913
} | C19H17N7O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nnc(N/N=C2\\C(=O)Nc3ccccc32)n(N)c1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nnc(N/N=C2\\C(=O)Nc3ccccc32)n(N)c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@@H](NC(=O)OC(C)(C)C)c1nc(-c2nc(-c3nc(C(N)=S)cs3)cs2)cs1 | {
"ESOL (logS)": -8.530868000000002,
"LogP": 4.610000000000003,
"Molecular Weight": 453.64000000000004,
"QED": 0.5437589643237721
} | C17H19N5O2S4 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1csc([14*])n1', '[14*]c1csc([14*])n1', '[14*]c1nc(C(N)=S)cs1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1csc([14*])n1', ['14', '14']], ['[14*]c1csc([14*])... |
Cn1ccnc1SCCC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.757124000000001,
"LogP": 2.9243000000000015,
"Molecular Weight": 264.325,
"QED": 0.6149427153979317
} | C13H13FN2OS | ['[14*]c1nccn1C', '[11*]S[11*]', '[4*]CCC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[4*]CCC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CCC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']]] |
C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccccc1)O[C@@H]1C[C@@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H](O)[C@]1(O)[C@H]2O | {
"ESOL (logS)": -6.508637400000016,
"LogP": -6.142999999999983,
"Molecular Weight": 878.8270000000007,
"QED": 0.0973127351718179
} | C38H54O23 | ['[15*][C@H]1C[C@@H](O)[C@@]2(O)[C@@H](C1)O[C@@]1(C[C@H]([15*])[C@H](C)CO1)[C@@H]2O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[8*]CO', '[3*]O[3*]... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O', ['3'... |
O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1Cc1ccccn1 | {
"ESOL (logS)": -5.855915200000002,
"LogP": 4.184200000000003,
"Molecular Weight": 338.36600000000004,
"QED": 0.4067836651712115
} | C22H14N2O2 | ['[10*]N1C(=O)c2cccc3cc4ccccc4c(c23)C1=O', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2cccc3cc4ccccc4c(c23)C1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | {
"ESOL (logS)": -6.671721400000003,
"LogP": 4.138400000000003,
"Molecular Weight": 376.5370000000002,
"QED": 0.7521042174026623
} | C23H36O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', ['6', '15']]] |
CC(=O)c1ccc(OCC(=O)N(C)Cc2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -7.739289600000001,
"LogP": 2.6553000000000013,
"Molecular Weight": 341.36300000000006,
"QED": 0.7559482432412092
} | C19H19NO5 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[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*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5c4)ccc3c2)[nH]1)[C@@H](C)OC | {
"ESOL (logS)": -16.264538,
"LogP": 5.619200000000005,
"Molecular Weight": 794.9100000000001,
"QED": 0.12327123172957447
} | C42H50N8O8 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N1CCC[C@H]1[13*]', '[14*]c1cnc([14*])[nH]1', '[16*]c1ccc2cc([16*])ccc2c1', '[14*]c1nc2ccc([16*])cc2[nH]1', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']],... |
Cc1cc(C(=O)NCc2cccc(OCC(C)C)c2)no1 | {
"ESOL (logS)": -7.5948780000000005,
"LogP": 2.947820000000001,
"Molecular Weight": 288.34700000000004,
"QED": 0.8872581668157454
} | C16H20N2O3 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C[n+]1cccc2cc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)ccc21 | {
"ESOL (logS)": -6.767126000000001,
"LogP": 3.468600000000002,
"Molecular Weight": 319.34000000000003,
"QED": 0.24309555168394406
} | C19H15N2O3+ | ['[7*]=Cc1ccc2c(ccc[n+]2C)c1', '[6*]C(=O)C=[7*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[7*]=Cc1ccc2c(ccc[n+]2C)c1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CCOc1ccc(N2CC(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1 | {
"ESOL (logS)": -9.308765800000003,
"LogP": 2.7952000000000012,
"Molecular Weight": 471.5790000000004,
"QED": 0.6699930525534187
} | C24H29N3O5S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[1... |
C=CCN(Cc1nccn1Cc1ccccc1)C(C)=O | {
"ESOL (logS)": -7.3054746,
"LogP": 2.4659000000000004,
"Molecular Weight": 269.348,
"QED": 0.7555438941777831
} | C16H19N3O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=C(C)CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21 | {
"ESOL (logS)": -8.972520200000002,
"LogP": 4.115600000000003,
"Molecular Weight": 402.53100000000023,
"QED": 0.5344943712869138
} | C24H34O5 | ['[1*]C(=O)CC(=C)C', '[3*]O[3*]', '[15*][C@@H]1C2C(=C[C@H](C)C[C@@H]2[15*])C=C[C@@H]1C', '[8*]CC[8*]', '[13*][C@@H]1C[C@@H](O)CC(=O)O1'] | [['[1*]C(=O)CC(=C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C2C(=C[C@H](C)C[C@@H]2[15*])C=C[C@@H]1C', ['3', '15']], ['[8*]CC[8*]', '[13*][C@@H]1C[C@@H](O)CC(=O)O1', ['8', '13']], ['[8*]CC[8*]', '[15*][C@@H]1C2C(=C[C@H](C)C[C@@H]2[15*])C=C[C@@H]1C', ['8', '15']]] |
O=C1CC(c2ccccc2)N(c2nccc(C(F)(F)F)n2)CCN1 | {
"ESOL (logS)": -4.689855400000001,
"LogP": 2.5629999999999997,
"Molecular Weight": 336.31700000000006,
"QED": 0.915701480425013
} | C16H15F3N4O | ['[5*]N1CCNC(=O)CC1[13*]', '[16*]c1ccccc1', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F'] | [['[5*]N1CCNC(=O)CC1[13*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[5*]N1CCNC(=O)CC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
COC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O | {
"ESOL (logS)": -4.973841800000001,
"LogP": 2.298,
"Molecular Weight": 300.3390000000001,
"QED": 0.6963447250856285
} | C15H12N2O3S | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1cnc2scc([16*])c2c1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2scc([16*])c2c1=O', ['8', '9']], ['[9*]n1cnc2scc([16*])c2c1=O', '[16*]c1ccccc1', ['16', '16']]] |
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3CNCCO3)cc2)cc1 | {
"ESOL (logS)": -6.4242582,
"LogP": 1.7645599999999992,
"Molecular Weight": 360.4170000000001,
"QED": 0.846690056073136
} | C21H20N4O2 | ['[16*]c1ccc(C#N)cc1', '[16*]c1ccc([16*])cc1', '[4*][C@H](C#N)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1CNCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C#N)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1CNCCO1', ['6', '13']], ['[4*][C@H](C#N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc(C#N)cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCOc3cccc4ccccc34)cc21 | {
"ESOL (logS)": -14.517148200000008,
"LogP": 6.865400000000008,
"Molecular Weight": 518.7010000000004,
"QED": 0.16904068595021046
} | C35H38N2O2 | ['[5*]N(C)C', '[4*]CCC[4*]', '[4*]CC#Cc1ccc2c(c1)N([5*])c1ccccc1CC2', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccc2ccccc12'] | [['[3*]O[3*]', '[4*]CC#Cc1ccc2c(c1)N([5*])c1ccccc1CC2', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[4*]CC#Cc1ccc2c(c1)N([5*])c1ccccc1CC2', ['4', '5']]] |
Cc1nc(CCNC(=O)c2oc3c(c2C)C(=O)CCC3)cs1 | {
"ESOL (logS)": -6.170064800000001,
"LogP": 2.8444400000000014,
"Molecular Weight": 318.398,
"QED": 0.9406204254400263
} | C16H18N2O3S | ['[14*]c1csc(C)n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1oc2c(c1C)C(=O)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2c(c1C)C(=O)CCC2', ['6', '14']], ['[4*]CC[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
COc1ccc2cc([C@H](O)[C@H](C)N3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl | {
"ESOL (logS)": -9.757673600000004,
"LogP": 4.993300000000005,
"Molecular Weight": 439.9830000000002,
"QED": 0.5675215088603193
} | C26H30ClNO3 | ['[3*]OC', '[16*]c1ccc2c(Cl)c([16*])ccc2c1', '[4*][C@@H](C)[C@H]([8*])O', '[5*]N1CCC([15*])(O)CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc2c(Cl)c([16*])ccc2c1', ['3', '16']], ['[4*][C@@H](C)[C@H]([8*])O', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['8', '15']], ['[4*][C@@H](C)[C@H]([8*])O', '[16*]c1ccc2c(Cl)c([16*])ccc2c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)cc(NC(=O)Cc2nnc(-c3ccsc3)o2)c1 | {
"ESOL (logS)": -6.612536600000001,
"LogP": 3.596140000000002,
"Molecular Weight": 313.382,
"QED": 0.7988764671717614
} | C16H15N3O2S | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccsc1', ['14', '16']]] |
CC1CN(c2ncnc3c(Br)cccc23)CC(C)O1 | {
"ESOL (logS)": -4.207394200000001,
"LogP": 3.0059000000000013,
"Molecular Weight": 322.20600000000013,
"QED": 0.8089156604160292
} | C14H16BrN3O | ['[5*]N1CC(C)OC(C)C1', '[14*]c1ncnc2c(Br)cccc12'] | [['[5*]N1CC(C)OC(C)C1', '[14*]c1ncnc2c(Br)cccc12', ['5', '14']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.