smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCC1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 | {
"ESOL (logS)": -9.184300000000002,
"LogP": 4.626300000000004,
"Molecular Weight": 363.5050000000001,
"QED": 0.7491513373690636
} | C23H29N3O | ['[13*]C1CC(CCC)=NO1', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[13*]C1CC(CCC)=NO1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
NC(=O)c1c(NC(=O)CCC2CCCCC2)sc2c1CCC2 | {
"ESOL (logS)": -7.486700600000002,
"LogP": 3.6347000000000023,
"Molecular Weight": 320.4580000000001,
"QED": 0.8691781562061343
} | C17H24N2O2S | ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCC2', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1ncc(CNC(=O)c2cccc(F)c2F)s1 | {
"ESOL (logS)": -5.135009199999999,
"LogP": 2.65972,
"Molecular Weight": 268.28799999999995,
"QED": 0.929495242016978
} | C12H10F2N2OS | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
O=C(Cn1cnc2ccccc21)N1CC(c2nc3ccccc3[nH]2)C1 | {
"ESOL (logS)": -5.383867800000001,
"LogP": 2.5386000000000006,
"Molecular Weight": 331.379,
"QED": 0.6272138095766904
} | C19H17N5O | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', '[5*]N1CC([15*])C1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[14*]c1nc2ccccc2[nH]1', '[5*]N1CC([15*])C1', ['14', '15']]] |
Cc1nn2c(CO)c(-c3ccc4c(c3)CCC4)nc2s1 | {
"ESOL (logS)": -4.424055000000001,
"LogP": 2.7472200000000013,
"Molecular Weight": 285.37199999999996,
"QED": 0.787390516526117
} | C15H15N3OS | ['[14*]c1nc2sc(C)nn2c1[14*]', '[8*]CO', '[16*]c1ccc2c(c1)CCC2'] | [['[8*]CO', '[14*]c1nc2sc(C)nn2c1[14*]', ['8', '14']], ['[14*]c1nc2sc(C)nn2c1[14*]', '[16*]c1ccc2c(c1)CCC2', ['14', '16']]] |
CC(C)c1nc2cc(O)ccc2c(=O)n1-c1ccc(C#N)cc1 | {
"ESOL (logS)": -4.7615088000000005,
"LogP": 3.086380000000001,
"Molecular Weight": 305.337,
"QED": 0.7887717400317711
} | C18H15N3O2 | ['[8*]C(C)C', '[9*]n1c([14*])nc2cc(O)ccc2c1=O', '[16*]c1ccc(C#N)cc1'] | [['[8*]C(C)C', '[9*]n1c([14*])nc2cc(O)ccc2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2cc(O)ccc2c1=O', '[16*]c1ccc(C#N)cc1', ['9', '16']]] |
CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)Nc2cc(C)cc(C)c2)c1C | {
"ESOL (logS)": -9.736595400000002,
"LogP": 5.2041800000000045,
"Molecular Weight": 404.51000000000016,
"QED": 0.5742703897084364
} | C25H28N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])c(C)c([16*])c1C', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])c(C)c([16*])c1C', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])c(C)c([16*])c1C', ['8', '9']], ['[9*]n1c([1... |
Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -6.132248600000001,
"LogP": 2.9619000000000018,
"Molecular Weight": 289.718,
"QED": 0.5335837614186741
} | C15H12ClNO3 | ['[16*]c1ccc(N)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CC(C)=CC1C(C(=O)N(C)Cc2cc(C)on2)C1(C)C | {
"ESOL (logS)": -6.318842600000002,
"LogP": 3.179820000000002,
"Molecular Weight": 276.38,
"QED": 0.7934428287087499
} | C16H24N2O2 | ['[7*]=C(C)C', '[7*]=CC1C([15*])C1(C)C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[7*]=CC1C([15*])C1(C)C', ['6', '15']], ['[7*]=C(C)C', '[7*]=CC1C([15*])C1(C)C', ['7', '7']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O)C=C(Cl)C(=O)[C@@H](Cl)[C@H]2O[C@@H]1OC | {
"ESOL (logS)": -12.569267400000003,
"LogP": 4.385500000000003,
"Molecular Weight": 488.45200000000017,
"QED": 0.20635260735362437
} | C24H35Cl2NO5 | ['[7*]=C[C@H](C)CCCCCC', '[7*]=CC(=[7*])C', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[13*][C@H]1O[C@@H]2[C@H](Cl)C(=O)C(Cl)=C[C@]2(O)C[C@@H]1[15*]', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1O[C@@H]2[C@H](Cl)C(=O)C(Cl)=C[C@]2(O)C[C@@H]1[15*]', ['3', '13']], ['[5*]N[5*]', '[13*][C@H]1O[C@@H]2[C@H](Cl)C(=O)C(Cl)=C[C@]2(O)C[C@@H]1[15*]', ['5', '15']], ['[7*]=C[C@H](C)CCCCCC', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[1*]C(=O)C=[... |
CCOc1ccc(CN(C)C(=O)Nc2cn[nH]c2)cc1 | {
"ESOL (logS)": -6.468357800000001,
"LogP": 2.4723000000000006,
"Molecular Weight": 274.324,
"QED": 0.8795571681120156
} | C14H18N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCC(=O)OC(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC | {
"ESOL (logS)": -40.10725239999999,
"LogP": 11.196699999999991,
"Molecular Weight": 819.2469999999994,
"QED": 0.026894761697857737
} | C47H82N2O7S | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[11*]S[11*]', '[1*]C(=O)[C@@H](N)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CCCCCCCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCCCCC'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](N)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*]... |
Cn1cnc2ccc(CNc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc21 | {
"ESOL (logS)": -7.945920000000001,
"LogP": 3.3195000000000006,
"Molecular Weight": 360.4250000000001,
"QED": 0.4880515203711052
} | C19H20N8 | ['[16*]c1ccc2ncn(C)c2c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc2ncn(C)c2c1', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCCCCSCc5ccc(C(=O)ON6C(=O)CCC6=O)cc5)CCC4(C)C3CCC12C | {
"ESOL (logS)": -23.585807999999993,
"LogP": 11.12759999999999,
"Molecular Weight": 734.0999999999999,
"QED": 0.09015422318524151
} | C45H67NO5S | ['[8*]C(C)CCCC(C)C', '[15*]C1CCC2(C)C(=CCC3C2CCC2(C)C([15*])CCC32)C1', '[3*]O[3*]', '[4*]CCCCCC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]ON1C(=O)CCC1=O'] | [['[1*]C([6*])=O', '[3*]ON1C(=O)CCC1=O', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCC2(C)C(=CCC3C2CCC2(C)C([15*])CCC32)C1', ['3', '15']], ['[4*]CCCCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16'... |
COc1ncc(C)cc1NC(=O)C(=O)N1C[C@H]2CCCC[C@@H]2C1 | {
"ESOL (logS)": -4.208815400000001,
"LogP": 1.9857199999999995,
"Molecular Weight": 317.3890000000001,
"QED": 0.8468111253464042
} | C17H23N3O3 | ['[3*]OC', '[14*]c1ncc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N1C[C@H]2CCCC[C@@H]2C1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N1C[C@H]2CCCC[C@@H]2C1', ['1', '5']], ['[3*]OC', '[14*]c1ncc(C)cc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncc(C)cc1[16*]', ['5', '16']]] |
c1cncc(-c2ccc(N3CCCCC3)cc2)c1 | {
"ESOL (logS)": -5.0211778,
"LogP": 3.7389000000000028,
"Molecular Weight": 238.33399999999992,
"QED": 0.7919986607117906
} | C16H18N2 | ['[16*]c1cccnc1', '[16*]c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1cccnc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
O=C(Nc1nc(-c2ccncc2)ns1)C1CC=CCC1 | {
"ESOL (logS)": -5.263219000000001,
"LogP": 2.8949000000000016,
"Molecular Weight": 286.36000000000007,
"QED": 0.8809046587042738
} | C14H14N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nsc([14*])n1', '[16*]c1ccncc1', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[14*]c1nsc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
COC(=O)C(C)Sc1nnc(-c2cccnc2)o1 | {
"ESOL (logS)": -5.1074988,
"LogP": 1.7851999999999997,
"Molecular Weight": 265.29400000000004,
"QED": 0.6155277415735545
} | C11H11N3O3S | ['[3*]OC', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1cccnc1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccnc1', ['14', '16']]] |
CCC(C)N(C(=O)CSc1nnc(COc2ccccc2F)n1N)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -9.782065000000001,
"LogP": 1.6162999999999998,
"Molecular Weight": 471.5800000000002,
"QED": 0.43264809955306255
} | C19H26FN5O4S2 | ['[4*]C(C)CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C(C)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nnc([14... |
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | {
"ESOL (logS)": -23.415868100000004,
"LogP": -5.391529999999987,
"Molecular Weight": 1606.8599999999997,
"QED": 0.011467276025069334
} | C69H103N23O18S2 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](C(N)... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C(N)=O)[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[5*]... |
Cc1nc2nc(C)c3c(=O)n(-c4ccc5c(c4)OCO5)ccc3n2n1 | {
"ESOL (logS)": -3.2485848000000006,
"LogP": 1.7739399999999999,
"Molecular Weight": 335.32300000000004,
"QED": 0.5271039012202698
} | C17H13N5O3 | ['[9*]n1ccc2c(c(C)nc3nc(C)nn32)c1=O', '[16*]c1ccc2c(c1)OCO2'] | [['[9*]n1ccc2c(c(C)nc3nc(C)nn32)c1=O', '[16*]c1ccc2c(c1)OCO2', ['9', '16']]] |
CN(C)c1ncc2c(n1)CCCC2N | {
"ESOL (logS)": -1.9956301999999997,
"LogP": 0.8787,
"Molecular Weight": 192.26599999999996,
"QED": 0.7172870063715989
} | C10H16N4 | ['[5*]N(C)C', '[14*]c1ncc2c(n1)CCCC2N'] | [['[5*]N(C)C', '[14*]c1ncc2c(n1)CCCC2N', ['5', '14']]] |
O=C(NCc1ccc(N2CCCC2=O)cc1)[C@@H]1Cc2ccccc2O1 | {
"ESOL (logS)": -6.1546032,
"LogP": 2.4333,
"Molecular Weight": 336.391,
"QED": 0.9328321567256507
} | C20H20N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O', '[13*][C@@H]1Cc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1Cc2ccccc2O1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC(C)N(C)C(=O)CSc1nnc(-c2ccco2)n1N | {
"ESOL (logS)": -5.606085600000001,
"LogP": 1.2107999999999999,
"Molecular Weight": 295.36800000000005,
"QED": 0.6584336382029474
} | C12H17N5O2S | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[14*]c1ccco1', ['14', '14']]] |
COCCN(Cc1ccsc1)C(=O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -8.765985,
"LogP": 4.055700000000003,
"Molecular Weight": 343.36999999999995,
"QED": 0.7916835770162581
} | C16H16F3NO2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1... |
CC1(C)C(C(=O)Nc2ccccc2C(N)=O)C1(C)C | {
"ESOL (logS)": -4.9259954,
"LogP": 2.4062,
"Molecular Weight": 260.337,
"QED": 0.875556787657938
} | C15H20N2O2 | ['[15*]C1C(C)(C)C1(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1C(C)(C)C1(C)C', ['6', '15']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(Nc1ccc2nnnn2n1)c1ccc(NC(=O)C2CC2)cc1 | {
"ESOL (logS)": -6.236599000000001,
"LogP": 2.0408999999999997,
"Molecular Weight": 323.3600000000001,
"QED": 0.745576270913296
} | C16H17N7O | ['[4*]C([8*])C', '[5*]N[5*]', '[14*]c1ccc2nnnn2n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(N2CC(CNC(=O)C3CCCCC3)CC2=O)cc1 | {
"ESOL (logS)": -7.053751600000002,
"LogP": 2.744600000000001,
"Molecular Weight": 330.42800000000005,
"QED": 0.9029529423674911
} | C19H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
O=C(COCC(F)(F)F)N1CC=C(c2ccccc2Cl)CC1 | {
"ESOL (logS)": -6.963967400000002,
"LogP": 3.534600000000003,
"Molecular Weight": 333.7370000000001,
"QED": 0.8432579341366189
} | C15H15ClF3NO2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F', '[5*]N1CC=C(c2ccccc2Cl)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC=C(c2ccccc2Cl)CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']]] |
Cn1nccc1NC(=O)c1cc(Br)cnc1N | {
"ESOL (logS)": -3.5836166,
"LogP": 1.4121,
"Molecular Weight": 296.12800000000004,
"QED": 0.8770786886257022
} | C10H10BrN5O | ['[14*]c1ccnn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)cnc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnn1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(Br)cnc1N', ['6', '16']]] |
CC(C)Cc1cc(C(=O)NCC2CCCN(C)C2)[nH]n1 | {
"ESOL (logS)": -5.9943539999999995,
"LogP": 1.6797999999999997,
"Molecular Weight": 278.3999999999999,
"QED": 0.8612162819094924
} | C15H26N4O | ['[8*]CC(C)C', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCN(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCCN(C)C1', ['8', '15']]] |
CC(C)C(C)(C#N)NC(=O)CN1CCOc2ccc(F)cc21 | {
"ESOL (logS)": -5.672946,
"LogP": 2.0789799999999996,
"Molecular Weight": 305.353,
"QED": 0.9247067089981716
} | C16H20FN3O2 | ['[4*]C(C)(C#N)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOc2ccc(F)cc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C#N)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOc2ccc(F)cc21', ['4', '5']]] |
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ncccn4)nc31)[C@H](O)[C@@H]2O | {
"ESOL (logS)": -3.1672426,
"LogP": -0.9134000000000002,
"Molecular Weight": 420.4330000000001,
"QED": 0.39463615442876776
} | C20H20N8O3 | ['[5*]NC', '[1*]C([6*])=O', '[15*][C@H]1[C@H](O)[C@H](O)[C@]2([15*])C[C@H]12', '[9*]n1cnc2c([14*])nc(C#Cc3ncccn3)nc21', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]NC', '[9*]n1cnc2c([14*])nc(C#Cc3ncccn3)nc21', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H](O)[C@H](O)[C@]2([15*])C[C@H]12', ['6', '15']], ['[9*]n1cnc2c([14*])nc(C#Cc3ncccn3)nc21', '[15*][C@H]1[C@H](O)[C@H](O)[C@]2([15*])C[C@H]12', ['9', '15']]] |
O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccsc2)CC1 | {
"ESOL (logS)": -6.154790000000001,
"LogP": 2.393700000000001,
"Molecular Weight": 340.44500000000005,
"QED": 0.8580522638846777
} | C15H17FN2O2S2 | ['[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
COc1cccc2c1OCC(NC(=O)Nc1ccnn1C(C)C)C2 | {
"ESOL (logS)": -6.023019600000001,
"LogP": 2.5978000000000003,
"Molecular Weight": 330.3880000000001,
"QED": 0.9031805143272316
} | C17H22N4O3 | ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1COc2c([16*])cccc2C1', ['5', '15']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
C1=C(c2ccc(-c3ccccc3)cc2)CCN(C2CC2)C1 | {
"ESOL (logS)": -6.602662000000003,
"LogP": 4.605100000000005,
"Molecular Weight": 275.39500000000004,
"QED": 0.7906705763543139
} | C20H21N | ['[5*]N1CC=C(c2ccc([16*])cc2)CC1', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[5*]N1CC=C(c2ccc([16*])cc2)CC1', '[15*]C1CC1', ['5', '15']], ['[5*]N1CC=C(c2ccc([16*])cc2)CC1', '[16*]c1ccccc1', ['16', '16']]] |
CCC(CO)N(Cc1cccnc1)C(=O)c1csnn1 | {
"ESOL (logS)": -6.4788888,
"LogP": 1.3464,
"Molecular Weight": 292.36400000000003,
"QED": 0.8690144820518213
} | C13H16N4O2S | ['[4*]C(CC)CO', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C([6*])=O', '[14*]c1csnn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(CC)CO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCCNC(=O)C(CC)N(c1ccc(Cl)cc1)S(C)(=O)=O | {
"ESOL (logS)": -8.3384926,
"LogP": 2.410800000000001,
"Molecular Weight": 332.85300000000007,
"QED": 0.8334396427806955
} | C14H21ClN2O3S | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C([4*])CC', '[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CCNC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C | {
"ESOL (logS)": -5.988820600000001,
"LogP": 2.8853000000000018,
"Molecular Weight": 274.368,
"QED": 0.9322096287724617
} | C15H22N4O | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', '[8*]C(C)C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '9']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '14']]] |
Cc1cc(C(=O)NC(C)c2ccc3ccccc3c2)[nH]n1 | {
"ESOL (logS)": -5.6461882,
"LogP": 3.3623200000000013,
"Molecular Weight": 279.343,
"QED": 0.7720102959722814
} | C17H17N3O | ['[14*]c1cc(C)n[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)n[nH]1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
Cc1noc(C)c1[C@@H](C)NC(=O)N[C@@H]1CCc2ccc(F)cc21 | {
"ESOL (logS)": -5.888948,
"LogP": 3.4782400000000013,
"Molecular Weight": 317.36400000000003,
"QED": 0.9105172357733345
} | C17H20FN3O2 | ['[16*]c1c(C)noc1C', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[C@@H]1CCc2ccc(F)cc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[C@@H]1CCc2ccc(F)cc21', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCC(C)NC(=O)C(C)S(=O)(=O)c1cccc(OC)c1 | {
"ESOL (logS)": -6.9226534,
"LogP": 1.7721,
"Molecular Weight": 299.392,
"QED": 0.8686688638666774
} | C14H21NO4S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C(C)S(=O)(=O)c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C(C)S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C(C)S(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']]] |
CC1(C)CCc2cc(/C=N/NC(=O)c3ccc(Cl)cc3)ccc2O1 | {
"ESOL (logS)": -6.572246200000002,
"LogP": 4.207500000000003,
"Molecular Weight": 342.8260000000001,
"QED": 0.670735930151803
} | C19H19ClN2O2 | ['[6*]C(=O)N/N=C/c1ccc2c(c1)CCC(C)(C)O2', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)N/N=C/c1ccc2c(c1)CCC(C)(C)O2', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
COc1ccc(F)cc1CCCC(=O)N1CCC(=O)CC1 | {
"ESOL (logS)": -6.640250600000001,
"LogP": 2.3485000000000005,
"Molecular Weight": 293.338,
"QED": 0.8369294913539305
} | C16H20FNO3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[1*]C(=O)CCC[8*]', '[5*]N1CCC(=O)CC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCC(=O)CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
O=C(c1ccccc1F)N1CCCC1Cn1c(=O)oc2ccccc21 | {
"ESOL (logS)": -5.8203868000000005,
"LogP": 3.038400000000002,
"Molecular Weight": 340.354,
"QED": 0.7363197520732776
} | C19H17FN2O3 | ['[1*]C([6*])=O', '[16*]c1ccccc1F', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C | {
"ESOL (logS)": -13.826843800000002,
"LogP": 4.8373000000000035,
"Molecular Weight": 568.604,
"QED": 0.24821484243638506
} | C28H31F3N8O2 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[14*]c1nc([14*])c([16*])cc1[16*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1cn(C)c2ccccc12', '[3*]O[3*]', '[4*]CC(F)(F)F', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c([16*])cc1[16*]', ['3', '14']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N([5*])C', '[14*]c1nc([14... |
COCCCNC(=O)Nc1ccccc1OC(F)(F)F | {
"ESOL (logS)": -7.4902093999999995,
"LogP": 2.7432000000000007,
"Molecular Weight": 292.257,
"QED": 0.7925705955345256
} | C12H15F3N2O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CN(C)c1nccc(N2CCN(Cc3cc(C#N)cs3)CC2)n1 | {
"ESOL (logS)": -5.5070864,
"LogP": 1.79798,
"Molecular Weight": 328.44500000000005,
"QED": 0.852833134491106
} | C16H20N6S | ['[5*]N(C)C', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc(C#N)cs1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N(C)C', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc(C#N)cs1', ['8', '14']]] |
CC(=O)NC1(c2noc(Cc3c(C)noc3C)n2)CCCCCC1 | {
"ESOL (logS)": -6.257934000000002,
"LogP": 2.9508400000000012,
"Molecular Weight": 332.4040000000002,
"QED": 0.8651224295539023
} | C17H24N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*]C1([15*])CCCCCC1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCCC1', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[14*]c1noc([14*])n1', '[15*]C1([15*])CCCCCC1', ['14', '15']]] |
CCN(CCO)C(=O)c1ccc2ccc(Cl)cc2n1 | {
"ESOL (logS)": -5.740019800000001,
"LogP": 2.3426,
"Molecular Weight": 278.73900000000003,
"QED": 0.9339092886357312
} | C14H15ClN2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[14*]c1ccc2ccc(Cl)cc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccc(Cl)cc2n1', ['6', '14']]] |
CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccc(F)cc1 | {
"ESOL (logS)": -8.162030000000001,
"LogP": 3.3850000000000016,
"Molecular Weight": 335.40000000000003,
"QED": 0.8234730871186995
} | C17H18FNO3S | ['[1*]C(=O)C([4*])C(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(NC(=O)NCCc1c(Cl)cccc1Cl)c1nncn1C | {
"ESOL (logS)": -6.982450000000001,
"LogP": 2.724800000000001,
"Molecular Weight": 342.2300000000001,
"QED": 0.8776384460116535
} | C14H17Cl2N5O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(Cl)cccc1Cl', '[14*]c1nncn1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nncn1C', ['8', '14']], ['[4*]CC[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
NCCCCN(CCCN)C(=O)c1ccccc1 | {
"ESOL (logS)": -7.7424146,
"LogP": 1.216500000000001,
"Molecular Weight": 249.358,
"QED": 0.6803151968564792
} | C14H23N3O | ['[4*]CCCCN', '[5*]N([5*])[5*]', '[4*]CCCN', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCCN', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCN', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC1=NN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)C(=O)/C1=N/Nc1ccc(C)cc1C | {
"ESOL (logS)": -7.799282400000002,
"LogP": 3.3098600000000014,
"Molecular Weight": 446.4630000000002,
"QED": 0.47517108876399483
} | C24H22N4O5 | ['[10*]N1N=C(C)/C(=N\\Nc2ccc(C)cc2C)C1=O', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1'] | [['[1*]C(=O)C[4*]', '[10*]N1N=C(C)/C(=N\\Nc2ccc(C)cc2C)C1=O', ['1', '10']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']]] |
CN1Cc2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cc2C1 | {
"ESOL (logS)": -7.145863600000003,
"LogP": 3.6474800000000025,
"Molecular Weight": 415.47600000000017,
"QED": 0.6965860931558426
} | C23H22FN7 | ['[16*]c1ccc2c(c1)CN(C)C2', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1ncc([16*])cc1C#N', '[5*]N1CC[C@H](F)C1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CC[C@H](F)C1', '[14*]c1ncc([16*])cc1C#N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CN(C)C2', ['5', '16']], ['[14*]c1ccnc([14*])n1', '[14*]c1ncc([16*])cc1C#N', ['14', '16']]] |
CCC(C)C(NC(=O)N1CCCC1)C(=O)Nc1ccccc1C(C)=O | {
"ESOL (logS)": -8.0118606,
"LogP": 3.0478000000000014,
"Molecular Weight": 345.44300000000004,
"QED": 0.7779279032320271
} | C19H27N3O3 | ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COC(=O)C(C)CNC(=O)Nc1cc(Br)ccc1F | {
"ESOL (logS)": -6.122417400000001,
"LogP": 2.5188000000000006,
"Molecular Weight": 333.15700000000004,
"QED": 0.8323093575284385
} | C12H14BrFN2O3 | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Br)ccc1F'] | [['[1*]C(=O)C(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)ccc1F', ['5', '16']]] |
CC(C)c1nc(COc2ccc3c(c2)CCCC3=O)no1 | {
"ESOL (logS)": -6.318582200000002,
"LogP": 3.291000000000002,
"Molecular Weight": 286.331,
"QED": 0.8624743296557447
} | C16H18N2O3 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2=O', ['3', '16']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3cnn(C)c3)cc12 | {
"ESOL (logS)": -8.993863800000002,
"LogP": 3.582300000000002,
"Molecular Weight": 351.45400000000006,
"QED": 0.6810647819199649
} | C20H25N5O | ['[4*]CC(CC)CC', '[5*]N[5*]', '[16*]c1ccc2ncc([16*])c([16*])c2c1', '[6*]C(N)=O', '[16*]c1cnn(C)c1'] | [['[4*]CC(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['6', '16']], ['[16*]c1ccc2ncc([16*])c([16*])c2c1', '[16*]c1cnn(C)c1', ['16', '16']]] |
O=C(Nc1n[nH]c(-c2ccco2)n1)C1CC1c1cccc(F)c1 | {
"ESOL (logS)": -6.196264800000001,
"LogP": 2.9460000000000015,
"Molecular Weight": 312.30400000000003,
"QED": 0.7755301778139682
} | C16H13FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1', '[15*]C1CC1[15*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1', ['14', '14']], ['[15*]C1CC1[15*]', '[16*]c1cccc(F)c1', ['15', '16']]] |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(Cl)c2C#N)C1 | {
"ESOL (logS)": -7.742502000000003,
"LogP": 2.959480000000001,
"Molecular Weight": 472.9080000000002,
"QED": 0.6075571964932176
} | C22H22ClFN6O3 | ['[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCOCC1', '[5*]N1CC([15*])C1', '[3*]O[3*]', '[16*]c1ccc(F)c(Cl)c1C#N'] | [['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)c(Cl)c1C#N', ['3', '16']], ['[4*]C([8*])C', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', ['8', '14']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCOCC1', ['9', '15']]] |
CN(CCOCC1CC1)C(=O)c1c(F)cc(F)cc1F | {
"ESOL (logS)": -7.5687172,
"LogP": 2.602500000000001,
"Molecular Weight": 287.28099999999995,
"QED": 0.752693680240267
} | C14H16F3NO2 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[16*]c1c(F)cc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cc(F)cc1F', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1ccsc1/C=C1\Oc2cc(OCC(N)=O)ccc2C1=O | {
"ESOL (logS)": -5.9573666,
"LogP": 2.5368200000000005,
"Molecular Weight": 315.35,
"QED": 0.8794389284973669
} | C16H13NO4S | ['[7*]=Cc1sccc1C', '[7*]=C1Oc2cc([16*])ccc2C1=O', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[7*]=C1Oc2cc([16*])ccc2C1=O', ['3', '16']], ['[7*]=Cc1sccc1C', '[7*]=C1Oc2cc([16*])ccc2C1=O', ['7', '7']]] |
Cc1csc(Sc2ccc(NC(=O)NC(C)CO)c(C)c2)n1 | {
"ESOL (logS)": -7.254781200000002,
"LogP": 3.4134400000000014,
"Molecular Weight": 337.47000000000014,
"QED": 0.7814638343931042
} | C15H19N3O2S2 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])c(C)c1', ['11', '16']]] |
O=C(Nc1ccc(F)cc1)c1cc(-c2cccs2)nc2ccccc12 | {
"ESOL (logS)": -7.329553400000002,
"LogP": 5.354700000000003,
"Molecular Weight": 348.40200000000004,
"QED": 0.5417956626058543
} | C20H13FN2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[14*]c1cc([16*])c2ccccc2n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[14*]c1cccs1', ['14', '14']]] |
CN(CCCC(=O)O)CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -13.7894286,
"LogP": 3.5359000000000016,
"Molecular Weight": 413.5180000000001,
"QED": 0.5227621607889811
} | C23H31N3O4 | ['[5*]N([5*])C', '[4*]CCCC(=O)O', '[4*]CCC[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCCC(=O)O', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4',... |
O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(CC(O)CO)cc2Cl)CC1 | {
"ESOL (logS)": -7.964873400000002,
"LogP": 3.3657000000000012,
"Molecular Weight": 456.8520000000002,
"QED": 0.6404889611338751
} | C20H20ClF3N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F', '[5*]N1CC=C(c2ncc([16*])cc2Cl)CC1', '[8*]CC(O)CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC=C(c2ncc([16*])cc2Cl)CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[8*]CC(O)CO', '[5*]N1CC=C(c2ncc([16*])cc2Cl)CC1', ['8', '16']]] |
C=CCn1ccn(-c2ccc(OC)c(Cl)c2)c(=O)c1=O | {
"ESOL (logS)": -5.4486124,
"LogP": 1.8471999999999997,
"Molecular Weight": 292.72200000000004,
"QED": 0.6381934410423423
} | C14H13ClN2O3 | ['[8*]CC=C', '[9*]n1ccn([9*])c(=O)c1=O', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[8*]CC=C', '[9*]n1ccn([9*])c(=O)c1=O', ['8', '9']], ['[9*]n1ccn([9*])c(=O)c1=O', '[16*]c1ccc([16*])c(Cl)c1', ['9', '16']]] |
S=C1SC(=N\c2ccccc2)/C(=N/c2ccccc2)N1c1ccc2ccccc2c1 | {
"ESOL (logS)": -8.919238200000002,
"LogP": 7.1383000000000045,
"Molecular Weight": 423.56600000000014,
"QED": 0.32787187599002493
} | C25H17N3S2 | ['[5*]N1C(=S)SC(=N\\c2ccccc2)/C1=N/c1ccccc1', '[16*]c1ccc2ccccc2c1'] | [['[5*]N1C(=S)SC(=N\\c2ccccc2)/C1=N/c1ccccc1', '[16*]c1ccc2ccccc2c1', ['5', '16']]] |
CCOc1nc(C2CCCO2)nc(NCCOC)c1N | {
"ESOL (logS)": -7.037931799999999,
"LogP": 1.3672999999999997,
"Molecular Weight": 282.344,
"QED": 0.729557594492734
} | C13H22N4O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc([14*])c(N)c([14*])n1', '[13*]C1CCCO1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c(N)c([14*])n1', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(N)c([14*])n1', ['5', '14']], ['[13*]C1CCCO1', '[14*]c1nc([14*])c(N)c([14*])n1', ['13', '14']]] |
COc1cc(Cc2ccc3c(ccn3C)c2)cc(OC)c1OC | {
"ESOL (logS)": -7.597349200000002,
"LogP": 3.794900000000002,
"Molecular Weight": 311.3810000000001,
"QED": 0.7183580069357951
} | C19H21NO3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[16*]c1ccc2c(ccn2C)c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc2c(ccn2C)c1', ['8', '16']]] |
[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cncc(-n5cnnn5)c4)C[C@H]3CO2)c1C | {
"ESOL (logS)": -6.3253501000000005,
"LogP": 1.8824099999999995,
"Molecular Weight": 462.48900000000015,
"QED": 0.5467719658427443
} | C23H23FN8O2 | ['[5*][N+]#[C-]', '[16*]c1ccc(F)c([16*])c1C', '[5*]N1CCN2C[C@H]([13*])OC[C@@H]2C1', '[1*]C(=O)C[8*]', '[16*]c1cncc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN2C[C@H]([13*])OC[C@@H]2C1', ['1', '5']], ['[5*][N+]#[C-]', '[16*]c1ccc(F)c([16*])c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cncc([16*])c1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1cncc([16*])c1', ['9', '16']], ['[5*]N1CCN2C[C@H]([13*])OC[C@@H]2C1', '[16*]c1ccc(F)c([16*])c1C', ['13', '16'... |
Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)NC5CC5c5ccccc5)cc4)cc3)[nH]c12 | {
"ESOL (logS)": -10.389342600000003,
"LogP": 6.882920000000006,
"Molecular Weight": 458.5650000000001,
"QED": 0.26854947227174775
} | C30H26N4O | ['[14*]c1nc2cccc(C)c2[nH]1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[14*]c1nc2cccc(C)c2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']], ['[16*]c1ccc... |
C=CCN(N=O)C(=O)N(CCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | {
"ESOL (logS)": -14.013393800000003,
"LogP": 3.3793000000000024,
"Molecular Weight": 465.55400000000014,
"QED": 0.2683185856498186
} | C25H31N5O4 | ['[1*]C(=O)N(CC=C)N=O', '[5*]N([5*])[5*]', '[1*]C(=O)C([4*])CCC[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)N(CC=C)N=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', ... |
C[C@@H](c1nc(-c2ccccc2)no1)[S@](=O)Cc1nccn1C(F)F | {
"ESOL (logS)": -8.1716722,
"LogP": 3.3381000000000016,
"Molecular Weight": 352.366,
"QED": 0.6801610300492585
} | C15H14F2N4O2S | ['[8*]C[S@@](=O)[C@H]([8*])C', '[14*]c1noc([14*])n1', '[16*]c1ccccc1', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[S@@](=O)[C@H]([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[S@@](=O)[C@H]([8*])C', '[9*]n1ccnc1[14*]', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CN1CCOCC12CCN(C(=O)c1cccc(F)c1)CC2 | {
"ESOL (logS)": -3.3049698000000003,
"LogP": 1.7624999999999993,
"Molecular Weight": 292.35400000000004,
"QED": 0.7905617640189195
} | C16H21FN2O2 | ['[5*]N1CCC2(CC1)COCCN2C', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)COCCN2C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
CCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1 | {
"ESOL (logS)": -12.311785600000007,
"LogP": 5.5106000000000055,
"Molecular Weight": 462.59800000000035,
"QED": 0.4091312797341288
} | C26H34N6O2 | ['[1*]C(=O)CCCCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[9*]n1c([14*])cc2cnc([14*])nc21', '[1*]C([6*])=O', '[5*]N(C)C', '[15*]C1CCCC1'] | [['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])cc2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2cnc([14*])nc21', ['6', '14'... |
CNS(=O)(=O)c1ccc(CNC(=O)NCC(C)C)cc1 | {
"ESOL (logS)": -6.401692199999999,
"LogP": 1.0498999999999992,
"Molecular Weight": 299.396,
"QED": 0.7334876142926269
} | C13H21N3O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
COC(=O)c1ccncc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1 | {
"ESOL (logS)": -7.5597742,
"LogP": 2.4839,
"Molecular Weight": 372.4060000000001,
"QED": 0.5056046277604566
} | C17H16N4O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2cc([16*])ccc2[nH]1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1... |
CC[n+]1ccccc1/C=C/Nc1ccccc1 | {
"ESOL (logS)": -6.003337000000001,
"LogP": 3.0768000000000013,
"Molecular Weight": 225.31500000000003,
"QED": 0.7906660509301162
} | C15H17N2+ | ['[5*]N/C=C/c1cccc[n+]1CC', '[16*]c1ccccc1'] | [['[5*]N/C=C/c1cccc[n+]1CC', '[16*]c1ccccc1', ['5', '16']]] |
Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)s1 | {
"ESOL (logS)": -4.350880400000001,
"LogP": -1.206879999999999,
"Molecular Weight": 402.4540000000001,
"QED": 0.4853240566857536
} | C14H18N4O6S2 | ['[12*]S(=O)(=O)c1ccc(C)s1', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1ccc(N)nc1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)s1', ['5', '12']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1 | {
"ESOL (logS)": -18.220030000000005,
"LogP": 7.412620000000007,
"Molecular Weight": 646.7870000000004,
"QED": 0.13596809633060528
} | C34H34N2O7S2 | ['[8*]CCC', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[13*]C1SC(=O)NC1=O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]',... |
CCOC(=O)[C@@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(c(C)[nH]2)-c2ccc(NC(=O)OC)cc2N1 | {
"ESOL (logS)": -11.186285400000003,
"LogP": 4.980820000000003,
"Molecular Weight": 648.1240000000001,
"QED": 0.1578875876738227
} | C31H34ClN9O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N[C@H]1CCCC[C@@H]([13*])Nc2cc([16*])ccc2-c2nc1[nH]c2C', '[1*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)ccc1[16*]', '[9*]n1cnnn1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[C@H]1CCCC[C@@H]([13*])Nc2cc([16*])ccc2-c2nc1[nH]c2C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[5*]N[C@H]1CCCC[C@@H]([13*])Nc2cc([16*])ccc2... |
CC(C)C[C@H](NC(=O)[C@@H](N)CC(C(=O)O)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)c(N)c1)C(=O)N[C@@](C)(CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O | {
"ESOL (logS)": -16.987240399999997,
"LogP": -3.379400000000003,
"Molecular Weight": 738.7519999999998,
"QED": 0.0313600362494934
} | C31H46N8O13 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CC(C(=O)O)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)c(N)c1', '[5*]N[5*]', '[1*]C(=O)[C@]([4*])(C)CCC(=O)O', '[5*]N[5*]', '[4*][C@@H](CC(N)=O)C(N)=O'] | [['[1*]C(=O)[C@@H](N)CC(C(=O)O)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@]([4*])(C)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4... |
CC(C)CC(C(=O)NCC(F)(F)F)N1CCCCC1=O | {
"ESOL (logS)": -6.4847884,
"LogP": 2.0921,
"Molecular Weight": 294.317,
"QED": 0.8438409148576016
} | C13H21F3N2O2 | ['[1*]C(=O)C([8*])CC(C)C', '[5*]N[5*]', '[4*]CC(F)(F)F', '[10*]N1CCCCC1=O'] | [['[1*]C(=O)C([8*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])CC(C)C', '[10*]N1CCCCC1=O', ['8', '10']]] |
N#CCC(=O)Nc1ncc(Cc2ccccc2F)s1 | {
"ESOL (logS)": -5.893773,
"LogP": 2.725180000000001,
"Molecular Weight": 275.308,
"QED": 0.9325711153824726
} | C13H10FN3OS | ['[1*]C(=O)CC#N', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)N1CCCC1 | {
"ESOL (logS)": -6.335110600000003,
"LogP": 3.999800000000003,
"Molecular Weight": 304.3930000000002,
"QED": 0.7798017386969294
} | C20H20N2O | ['[1*]C(=O)C[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccccc1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '16']], ['[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N(CC[C@@]3(O)C(=O)Nc4ccccc43)[C@H](O)C[C@H]21 | {
"ESOL (logS)": -6.1255650000000035,
"LogP": -1.7577999999999974,
"Molecular Weight": 548.5450000000003,
"QED": 0.1906033038166045
} | C26H32N2O11 | ['[10*]N1C(=O)C2=CO[C@@H]([13*])[C@H](C=C)[C@@H]2C[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[8*]CC[C@@]1(O)C(=O)Nc2ccccc21'] | [['[3*]O[3*]', '[10*]N1C(=O)C2=CO[C@@H]([13*])[C@H](C=C)[C@@H]2C[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[8*]CC[C@@]1(O)C(=O)Nc2ccccc21', '[10*]N1C(=O)C2=CO[C@@H]([13*])[C@H](C=C)[C@@H]2C[C@H]1O', ['8', '10']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H]... |
CC[C@@]1(OC(=O)Cn2cc(I)c(=O)[nH]c2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | {
"ESOL (logS)": -7.0821896,
"LogP": 1.785299999999999,
"Molecular Weight": 626.3630000000003,
"QED": 0.235242925720554
} | C26H19IN4O7 | ['[4*][C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cc(I)c(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1cc(I)c(=O)[nH]c1=O', ['8', '9']]] |
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 | {
"ESOL (logS)": -8.576222400000002,
"LogP": 3.368500000000002,
"Molecular Weight": 414.52700000000016,
"QED": 0.6757916364888925
} | C22H26N2O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CCN1C(=O)[C@H]([15*])[C@H]([13*])Sc2ccccc21', '[5*]N(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCN1C(=O)[C@H]([15*])[C@H]([13*])Sc2ccccc21', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCN1C(=O)[C@H]([15*])[C@H]([13*])Sc2ccccc21', '[5*]N(C)C', ['4', '5']], ['[4*]CCN1C(=O)[C@H]([15*])[C@H]([13*])Sc2ccccc21', '[16*]c1ccc([16*])cc... |
CCc1ccc(C(=O)NCCc2ccc(C)nc2)cc1 | {
"ESOL (logS)": -6.848531600000001,
"LogP": 2.924920000000001,
"Molecular Weight": 268.35999999999996,
"QED": 0.9055957255442156
} | C17H20N2O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(C)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
C/C(=C\c1cccc(Br)c1)C(=O)c1c(C)cc(C)nc1O | {
"ESOL (logS)": -6.747815000000002,
"LogP": 4.452740000000003,
"Molecular Weight": 346.22400000000005,
"QED": 0.6597331537714736
} | C17H16BrNO2 | ['[6*]C(=O)C(=[7*])C', '[7*]=Cc1cccc(Br)c1', '[16*]c1c(C)cc(C)nc1O'] | [['[6*]C(=O)C(=[7*])C', '[16*]c1c(C)cc(C)nc1O', ['6', '16']], ['[6*]C(=O)C(=[7*])C', '[7*]=Cc1cccc(Br)c1', ['7', '7']]] |
CC(C)(C)c1ccc(CCNC(=O)Cn2ccnc2)cc1 | {
"ESOL (logS)": -6.6453092,
"LogP": 2.5395000000000003,
"Molecular Weight": 285.39099999999996,
"QED": 0.9173935845276034
} | C17H23N3O | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(c1nc2ccccc2[nH]1)N1CC[C@@H](Oc2nccnc2C2=CCOCC2)C1 | {
"ESOL (logS)": -6.308435200000002,
"LogP": 2.450100000000001,
"Molecular Weight": 391.4310000000002,
"QED": 0.7343324602522114
} | C21H21N5O3 | ['[1*]C([6*])=O', '[14*]c1nc2ccccc2[nH]1', '[5*]N1CC[C@@H]([15*])C1', '[3*]O[3*]', '[14*]c1nccnc1C1=CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[14*]c1nccnc1C1=CCOCC1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2[nH]1', ['6', '14']]] |
O=C(Cc1cnn(-c2ccccc2)c1)N1CCC[C@H]1c1cccc(Br)c1 | {
"ESOL (logS)": -8.006783000000002,
"LogP": 4.541000000000004,
"Molecular Weight": 410.31500000000005,
"QED": 0.6335581463596249
} | C21H20BrN3O | ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1', '[5*]N1CCC[C@H]1[13*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']], ['[5*]N1CCC[C@H]1[13*]', '[16*]c1cccc(Br)c1', ['13', '16']]] |
Cc1ncccc1C(=O)N1CCCC(C2(C)OCCO2)C1 | {
"ESOL (logS)": -4.1195392,
"LogP": 2.00522,
"Molecular Weight": 290.363,
"QED": 0.8357822714249492
} | C16H22N2O3 | ['[16*]c1cccnc1C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[13*]C1(C)OCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1C', ['6', '16']], ['[13*]C1(C)OCCO1', '[5*]N1CCCC([15*])C1', ['13', '15']]] |
CCOc1ccc2c(NNC(=O)c3ccccc3)cc(C)nc2c1 | {
"ESOL (logS)": -7.466812600000001,
"LogP": 3.6988200000000013,
"Molecular Weight": 321.38000000000005,
"QED": 0.703432028872013
} | C19H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[6*]C(=O)NNc1cc(C)nc2cc([16*])ccc12', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[6*]C(=O)NNc1cc(C)nc2cc([16*])ccc12', ['3', '16']], ['[6*]C(=O)NNc1cc(C)nc2cc([16*])ccc12', '[16*]c1ccccc1', ['6', '16']]] |
Cc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1 | {
"ESOL (logS)": -7.564367400000001,
"LogP": 3.689820000000002,
"Molecular Weight": 327.38400000000007,
"QED": 0.5295679804512704
} | C17H14FN3OS | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
COCCOc1cccc(CNC(=O)c2ccc[nH]2)c1 | {
"ESOL (logS)": -7.6318209999999995,
"LogP": 1.9699,
"Molecular Weight": 274.31999999999994,
"QED": 0.7587207065362271
} | C15H18N2O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1 | {
"ESOL (logS)": -13.310086400000005,
"LogP": 6.685260000000006,
"Molecular Weight": 591.6730000000002,
"QED": 0.2281417348668422
} | C29H28F3NO5S2 | ['[12*]S(=O)(=O)c1c(C)cc(C)cc1C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(S(C)(=O)=O)c1', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[... |
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