smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(CCC(=O)c1ccc(F)c(F)c1)Nc1ccc2[nH]ccc2c1 | {
"ESOL (logS)": -7.861622600000003,
"LogP": 4.0477000000000025,
"Molecular Weight": 328.31800000000004,
"QED": 0.6942187367665481
} | C18H14F2N2O2 | ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
COc1ccc(CNC(=O)Nc2ccc(NC(=O)C3CC3)cc2)cc1 | {
"ESOL (logS)": -8.108451000000002,
"LogP": 3.365400000000002,
"Molecular Weight": 339.3950000000001,
"QED": 0.7548145878234601
} | C19H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '1... |
COCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1 | {
"ESOL (logS)": -10.293094000000004,
"LogP": 3.800500000000003,
"Molecular Weight": 387.54500000000013,
"QED": 0.691167528193424
} | C22H29NO3S | ['[3*]OC', '[4*]CCS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCC[C@H]1C'] | [['[3*]OC', '[4*]CCS(=O)(=O)c1ccc([16*])cc1', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCC[C@H]1C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CCS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cn1cc(NC(=O)N(Cc2ccncc2)C2CC2)cn1 | {
"ESOL (logS)": -5.419516799999999,
"LogP": 2.0115999999999996,
"Molecular Weight": 271.324,
"QED": 0.9248652344343812
} | C14H17N5O | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
NCCCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1 | {
"ESOL (logS)": -11.135257200000002,
"LogP": 3.278000000000003,
"Molecular Weight": 478.4060000000002,
"QED": 0.3764297515402065
} | C23H29BrFN3O2 | ['[4*]CCCCCN', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])[C@@H]2C=C[C@H]1C21CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCN', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])[C@@H]2C=C[C@H]1C21CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])[C@@H]2C=C[C@H]1C21CC1', ['... |
Oc1cc(Cc2ccccc2)cnc1CN1CCCCC1 | {
"ESOL (logS)": -6.406056400000001,
"LogP": 3.363900000000002,
"Molecular Weight": 282.387,
"QED": 0.9338049811567748
} | C18H22N2O | ['[14*]c1ncc([16*])cc1O', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncc([16*])cc1O', ['8', '14']], ['[8*]C[8*]', '[14*]c1ncc([16*])cc1O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCOc1c(Cl)cc(C(=O)N2CCCCC2C)cc1OC | {
"ESOL (logS)": -7.977943200000002,
"LogP": 4.152000000000004,
"Molecular Weight": 325.836,
"QED": 0.8158821624569171
} | C17H24ClNO3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCCCC1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1C', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['6', '16']]] |
CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c(F)c1 | {
"ESOL (logS)": -11.017400600000002,
"LogP": 2.7967000000000013,
"Molecular Weight": 497.6580000000003,
"QED": 0.5324959370974358
} | C23H32FN3O4S2 | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', '[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O'] | [['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc... |
C=CCOc1ccc(/C=C(\C)C(=O)N[C@H]2C(O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1 | {
"ESOL (logS)": -9.5247024,
"LogP": 1.2959999999999994,
"Molecular Weight": 494.55200000000025,
"QED": 0.29707552264765963
} | C25H30N6O5 | ['[4*]CC=C', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C(=[7*])C', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])C1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N(C)C', '[8*]CO'] | [['[1*]C(=O)C(=[7*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])C1O', ['5', '15']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C(=[7*])C', [... |
c1ccn2c(CN[C@@H]3CC[NH2+]C3)nnc2c1 | {
"ESOL (logS)": -2.4847588,
"LogP": -0.8453999999999993,
"Molecular Weight": 218.28399999999996,
"QED": 0.705647648599061
} | C11H16N5+ | ['[14*]c1nnc2ccccn12', '[4*]C[8*]', '[5*]N[5*]', '[15*][C@@H]1CC[NH2+]C1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CC[NH2+]C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
Cc1ccsc1C[NH+]1CCC2(CC1)C[C@@]1(CO2)NC(=O)c2cc(Cl)ccc2N1 | {
"ESOL (logS)": -5.0933116,
"LogP": 2.59952,
"Molecular Weight": 418.96999999999997,
"QED": 0.7022790495142294
} | C21H25ClN3O2S+ | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*][NH+]1CCC2(CC1)C[C@@]1(CO2)NC(=O)c2cc(Cl)ccc2N1'] | [['[4*]C[8*]', '[5*][NH+]1CCC2(CC1)C[C@@]1(CO2)NC(=O)c2cc(Cl)ccc2N1', ['4', '5']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']]] |
CC(NC(=O)COC(=O)c1cccc(N)c1)c1ccccc1 | {
"ESOL (logS)": -6.4446104,
"LogP": 2.303,
"Molecular Weight": 298.342,
"QED": 0.6553133204665885
} | C17H18N2O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(N)c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(N)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(S(=O)(=O)N(C)C)c3)cc2C1 | {
"ESOL (logS)": -8.081253400000001,
"LogP": 2.3989000000000003,
"Molecular Weight": 422.57200000000023,
"QED": 0.7748357552180376
} | C20H26N2O4S2 | ['[12*]S(=O)(=O)C(C)C', '[5*]N[5*]', '[15*]C1Cc2ccc([16*])cc2C1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N(C)C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1Cc2ccc([16*])cc2C1', ['5', '15']], ['[15*]C1Cc2ccc([16*])cc2C1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['16', '16']]] |
CCN(CC)C(=O)CCC(=O)Nc1scnc1-c1ccc(F)cc1 | {
"ESOL (logS)": -9.0843412,
"LogP": 3.5363000000000016,
"Molecular Weight": 349.43100000000004,
"QED": 0.8315695929066742
} | C17H20FN3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1ncsc1[14*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncsc1[14*]', ['5', '14']], ['[14*]c1ncsc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccc(OC)c(NC(=O)C(C)CC(N)=O)c1 | {
"ESOL (logS)": -6.261935399999999,
"LogP": 1.1537999999999997,
"Molecular Weight": 266.29699999999997,
"QED": 0.8077958540424257
} | C13H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C(C)CC(N)=O'] | [['[1*]C(=O)C(C)CC(N)=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']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
CN(C)c1ccc(C(=O)Nc2ccc(F)cc2)c(F)c1 | {
"ESOL (logS)": -5.643326200000001,
"LogP": 3.283100000000001,
"Molecular Weight": 276.286,
"QED": 0.9326660700777961
} | C15H14F2N2O | ['[5*]N(C)C', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
CC(NC(=O)NCCNC(=O)c1ccccc1F)c1ccc(F)cc1 | {
"ESOL (logS)": -7.839313000000001,
"LogP": 2.755000000000001,
"Molecular Weight": 347.36500000000007,
"QED": 0.7034277564055207
} | C18H19F2N3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C([8*]... |
Cc1cccc(Nc2ccc(Oc3ncccc3C(F)(F)F)cc2)n1 | {
"ESOL (logS)": -7.975032400000001,
"LogP": 5.3397200000000025,
"Molecular Weight": 345.324,
"QED": 0.6932538961776058
} | C18H14F3N3O | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '16']]] |
Cc1ncc(CNC(=O)NC(C)c2ccc(-n3ccnc3)cc2)s1 | {
"ESOL (logS)": -7.209428600000001,
"LogP": 3.1976200000000015,
"Molecular Weight": 341.44000000000005,
"QED": 0.748444952818168
} | C17H19N5OS | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', ... |
COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccnc4)cc23)CC1 | {
"ESOL (logS)": -8.706897200000002,
"LogP": 2.7131000000000007,
"Molecular Weight": 393.4910000000002,
"QED": 0.6448982129490664
} | C22H27N5O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc([16*])cc12', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1n[nH]c2ccc([16*])cc12'... |
O=C(CCS(=O)(=O)c1ccccc1)NCC1(O)CCOCC1 | {
"ESOL (logS)": -6.167995400000001,
"LogP": 0.5081000000000001,
"Molecular Weight": 327.4020000000002,
"QED": 0.7939618495073894
} | C15H21NO5S | ['[1*]C(=O)CCS(=O)(=O)c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCOCC1'] | [['[1*]C(=O)CCS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1(O)CCOCC1', ['8', '15']]] |
COc1ccc(-c2nc(C3CC3)c(C#N)s2)cc1OC | {
"ESOL (logS)": -6.498526600000001,
"LogP": 3.576380000000002,
"Molecular Weight": 286.356,
"QED": 0.8617383731403215
} | C15H14N2O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc([14*])c(C#N)s1', '[15*]C1CC1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1nc([14*])c(C#N)s1', '[15*]C1CC1', ['14', '15']], ['[14*]c1nc([14*])c(C#N)s1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCCc1csc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21 | {
"ESOL (logS)": -5.120586600000001,
"LogP": 3.6617000000000033,
"Molecular Weight": 315.438,
"QED": 0.7413602012748562
} | C18H21NO2S | ['[8*]CCC', '[16*]c1csc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21'] | [['[8*]CCC', '[16*]c1csc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21', ['8', '16']]] |
COc1cccc(-n2ccnc2SCC(=O)Nc2ccccc2F)c1 | {
"ESOL (logS)": -8.462946,
"LogP": 3.7508000000000017,
"Molecular Weight": 357.41,
"QED": 0.6828294665588361
} | C18H16FN3O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C[C@@H]5CCCC[C@@]54C(C)=O)[C@H]3C[C@H](O)[C@@]2(O)C1 | {
"ESOL (logS)": -6.412953600000005,
"LogP": 4.422000000000006,
"Molecular Weight": 446.6280000000003,
"QED": 0.6135508991913066
} | C27H42O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C[C@@H]5CCCC[C@@]54[15*])[C@H]3C[C@H](O)[C@@]2(O)C1', '[6*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C[C@@H]5CCCC[C@@]54[15*])[C@H]3C[C@H](O)[C@@]2(O)C1', ['3', '15']], ['[6*]C(C)=O', '[15*][C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C[C@@H]5CCCC[C@@]54[15*])[C@H]3C[C@H](O)[C@@]2(O)C1', ['6', '15']]] |
O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 | {
"ESOL (logS)": -7.479852800000003,
"LogP": 2.658200000000001,
"Molecular Weight": 450.5140000000003,
"QED": 0.6447910855700755
} | C25H27FN4O3 | ['[4*]CC1Cn2c(=O)ccc3ccc(F)c1c32', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2c(cn1)OCCO2'] | [['[4*]CC1Cn2c(=O)ccc3ccc(F)c1c32', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc2c(cn1)OCCO2', ['8', '14']]] |
Cc1cc(C)cc(N2CCC(C(=O)Nc3cnn(C)c3)C2=O)c1 | {
"ESOL (logS)": -4.944692799999999,
"LogP": 2.0285399999999996,
"Molecular Weight": 312.37300000000005,
"QED": 0.8818746879146092
} | C17H20N4O2 | ['[16*]c1cc(C)cc(C)c1', '[10*]N1CCC([15*])C1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1cc(C)cc(C)c1', ['10', '16']]] |
O=C(Cc1ccc2c(c1)CCCC2)N1CCC(O)C1 | {
"ESOL (logS)": -3.8016567999999995,
"LogP": 1.7011,
"Molecular Weight": 259.34899999999993,
"QED": 0.8779513607314976
} | C16H21NO2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCCC2', '[5*]N1CCC(O)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(O)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCCC2', ['8', '16']]] |
CC(C)c1nc(CN(C)C(=O)c2sccc2S(N)(=O)=O)no1 | {
"ESOL (logS)": -5.887074600000001,
"LogP": 1.1741000000000004,
"Molecular Weight": 344.4180000000001,
"QED": 0.8693157352991494
} | C12H16N4O4S2 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1sccc1S(N)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1S(N)(=O)=O', ['6', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cn1cnc(S(=O)(=O)Nc2cccc3cccnc23)c1 | {
"ESOL (logS)": -4.566191399999999,
"LogP": 1.7690999999999995,
"Molecular Weight": 288.33200000000005,
"QED": 0.7965079723548681
} | C13H12N4O2S | ['[12*]S(=O)(=O)c1cn(C)cn1', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']]] |
CCOc1ccc(C(=O)NCC(=O)NNC(=O)C2COc3ccccc3O2)cc1OCC | {
"ESOL (logS)": -8.606183200000002,
"LogP": 1.2012000000000007,
"Molecular Weight": 443.45600000000024,
"QED": 0.5238874838693257
} | C22H25N3O7 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(=O)NNC([6*])=O', '[13*]C1COc2ccccc2O1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC(=O)NNC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)NNC([6*])=O', '[13*... |
CCCCCc1ccc(OCCCC[n+]2cccc(C)c2)c(CCCCC)c1.[Cl-] | {
"ESOL (logS)": -15.001008600000002,
"LogP": 3.6111200000000023,
"Molecular Weight": 418.06500000000017,
"QED": 0.3377859747714188
} | C26H40ClNO | ['[8*]CCCCC', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CCCC[n+]1cccc(C)c1', '[8*]CCCCC', '[Cl-]'] | [['[3*]O[3*]', '[4*]CCCC[n+]1cccc(C)c1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CCCCC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CCCCC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(NC1(c2ccccc2)CCC1)c1ccc(-n2ccnc2)nn1 | {
"ESOL (logS)": -5.9411266000000005,
"LogP": 2.4715000000000007,
"Molecular Weight": 319.36799999999994,
"QED": 0.8016023716951437
} | C18H17N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[16*]c1ccccc1', '[14*]c1ccc([14*])nn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[9*]n1ccnc1', '[14*]c1ccc([14*])nn1', ['9', '14']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['15', '16']]] |
CC(C)c1cnc(CN2CCCC2c2noc(C3CC3)n2)o1 | {
"ESOL (logS)": -7.157908600000002,
"LogP": 3.395500000000002,
"Molecular Weight": 302.37800000000004,
"QED": 0.8429253045521898
} | C16H22N4O2 | ['[8*]C(C)C', '[14*]c1cnc([14*])o1', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1cnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
Cn1c(-c2nnc(SCC(=O)Nc3cccc(F)c3)o2)cc2ccccc21 | {
"ESOL (logS)": -8.030870000000002,
"LogP": 4.098200000000002,
"Molecular Weight": 382.42000000000013,
"QED": 0.5262909675701515
} | C19H15FN4O2S | ['[14*]c1cc2ccccc2n1C', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1cc2ccccc2n1C', '[14*]c1nnc([14*])o1', ['14', '14']]] |
CC1CN(S(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC(C)O1 | {
"ESOL (logS)": -4.5886178000000015,
"LogP": 2.373500000000001,
"Molecular Weight": 339.2440000000001,
"QED": 0.8399153652910332
} | C12H16Cl2N2O3S | ['[5*]N1CC(C)OC(C)C1', '[12*]S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1'] | [['[5*]N1CC(C)OC(C)C1', '[12*]S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1', ['5', '12']]] |
Cl.Cl.Clc1cccc2c1CCN(CC1=NCCN1)C2 | {
"ESOL (logS)": -4.6588774000000015,
"LogP": 2.543400000000001,
"Molecular Weight": 322.6670000000001,
"QED": 0.9059508332469413
} | C13H18Cl3N3 | ['Cl', 'Cl', '[5*]N1CCc2c(Cl)cccc2C1', '[4*]CC1=NCCN1'] | [['[4*]CC1=NCCN1', '[5*]N1CCc2c(Cl)cccc2C1', ['4', '5']]] |
O=C(Nc1ccc2ccccc2n1)c1ccc(-c2cnco2)cc1 | {
"ESOL (logS)": -6.294581400000001,
"LogP": 4.142100000000003,
"Molecular Weight": 315.332,
"QED": 0.6166553760599242
} | C19H13N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc2ccccc2n1', '[16*]c1ccc([16*])cc1', '[14*]c1cnco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C1CC2c3ccccc3C1C1C(=O)N(Cc3ccccc3)C(=O)C21 | {
"ESOL (logS)": -4.840708200000001,
"LogP": 2.6416000000000013,
"Molecular Weight": 331.37100000000004,
"QED": 0.7951119709985852
} | C21H17NO3 | ['[10*]N1C(=O)C2C3CC(=O)C(c4ccccc43)C2C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)C2C3CC(=O)C(c4ccccc43)C2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)cc1OCc1nccn1C.Cl | {
"ESOL (logS)": -16.932818800000003,
"LogP": 7.333040000000008,
"Molecular Weight": 664.678,
"QED": 0.15497134121267075
} | C36H43Cl2N5O3 | ['[16*]c1cc(C)c([16*])cc1C', '[5*]N1CCC([15*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nccn1C', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])cc1C', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', [... |
CC(C)N(C)C(=O)NCCCC(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -6.7387082,
"LogP": 2.4057000000000004,
"Molecular Weight": 303.40599999999995,
"QED": 0.8493113759684298
} | C17H25N3O2 | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N1CCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
COc1ccccc1C(=O)NCCC(=O)NC1CCC(C)CC1 | {
"ESOL (logS)": -7.5054854,
"LogP": 2.5100000000000007,
"Molecular Weight": 318.4170000000001,
"QED": 0.8466852944942551
} | C18H26N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
C=CCN1C(=O)CCC2C1CCN2C(=O)Cc1ccsc1 | {
"ESOL (logS)": -5.792527999999999,
"LogP": 2.0684999999999993,
"Molecular Weight": 304.41499999999996,
"QED": 0.7990721889572402
} | C16H20N2O2S | ['[8*]CC=C', '[5*]N1CCC2C1CCC(=O)N2[10*]', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2C1CCC(=O)N2[10*]', ['1', '5']], ['[8*]CC=C', '[5*]N1CCC2C1CCC(=O)N2[10*]', ['8', '10']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=C(Nc1cc(-n2cccc2)ccc1F)c1scnc1C1CC1 | {
"ESOL (logS)": -7.147418800000001,
"LogP": 4.202600000000002,
"Molecular Weight": 327.3840000000001,
"QED": 0.7803634005166338
} | C17H14FN3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1cccc1', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[9*]n1cccc1', '[16*]c1ccc(F)c([16*])c1', ['9', '16']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Cc1cccc(-c2nc(C#N)c(NCc3ccco3)o2)c1 | {
"ESOL (logS)": -6.483537800000001,
"LogP": 3.7268000000000017,
"Molecular Weight": 279.29900000000004,
"QED": 0.7871985704331768
} | C16H13N3O2 | ['[16*]c1cccc(C)c1', '[14*]c1nc(C#N)c([14*])o1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1nc(C#N)c([14*])o1', '[16*]c1cccc(C)c1', ['14', '16']]] |
Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)c1=O | {
"ESOL (logS)": -11.417234200000003,
"LogP": 2.3240000000000007,
"Molecular Weight": 565.3410000000003,
"QED": 0.31228352677421733
} | C24H19Cl2FN4O7 | ['[9*]n1c([14*])ncc(N)c1=O', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', ['3', '4']], ['[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])ncc(N)c1=O', ['8', '9... |
Cc1c(C(O)c2ccco2)cc2c(c1C)NC(=O)C2C | {
"ESOL (logS)": -4.5834154,
"LogP": 3.0337400000000008,
"Molecular Weight": 271.316,
"QED": 0.8821151228387394
} | C16H17NO3 | ['[16*]c1cc2c(c(C)c1C)NC(=O)C2C', '[8*]C([8*])O', '[14*]c1ccco1'] | [['[8*]C([8*])O', '[14*]c1ccco1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1cc2c(c(C)c1C)NC(=O)C2C', ['8', '16']]] |
Cc1cccc(NC(=O)C(C)OC(=O)c2ccc(N)cc2)n1 | {
"ESOL (logS)": -5.552264600000001,
"LogP": 2.1562200000000002,
"Molecular Weight": 299.33000000000004,
"QED": 0.6661186243820467
} | C16H17N3O3 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(N)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']]] |
CCN(CC)C(=O)c1ccc(C(=O)NC(C)C2CCCCC2)cc1 | {
"ESOL (logS)": -8.567262400000004,
"LogP": 3.867200000000003,
"Molecular Weight": 330.47200000000015,
"QED": 0.8606342656791315
} | C20H30N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1'... |
CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O | {
"ESOL (logS)": -15.756363400000001,
"LogP": 1.8656000000000073,
"Molecular Weight": 930.1669999999998,
"QED": 0.06440040990783948
} | C46H59N9O8S2 | ['[8*]C(C)C', '[13*][C@@H]1CSSCCC(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]CCCCN', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CSSCCC(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['6', '13']], ['[8*]C(C)C', '[13*][C@@H]1CSSCCC(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*... |
COc1ccc(-c2cc([C@@H]3CCC[C@H]3C(=O)NC3(c4ccccc4)CCC3)no2)cc1 | {
"ESOL (logS)": -9.953015200000003,
"LogP": 5.429500000000004,
"Molecular Weight": 416.52100000000013,
"QED": 0.5819375916531133
} | C26H28N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])on1', '[15*][C@@H]1CCC[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CCC[C@H]1[15*]', ['6', '15']], ['[14*]c1cc([14*])on1', '[15*][C@@H]1CCC[C@H]1[15*]', ['14', '15']], ['[14*]c1cc([14*])on1', '[16*]c1ccc([16*])cc1'... |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(... | {
"ESOL (logS)": -101.92359539999981,
"LogP": -15.965160000000171,
"Molecular Weight": 3742.200999999986,
"QED": 0.016609669287067624
} | C164H270N42O57 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[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*])CCC(=O)O', '[5*]... |
O=C(OCc1ccccc1)C(=Cc1cn[nH]c(=O)c1)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -8.641712000000002,
"LogP": 2.6401000000000003,
"Molecular Weight": 390.39500000000015,
"QED": 0.2882221222888081
} | C22H18N2O5 | ['[1*]C(=O)C(=[7*])C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[7*]=Cc1cn[nH]c(=O)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=[7*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C(=[7*])C([1*])=O', '[7*]=Cc1cn[nH]c(=O)c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]... |
Cc1c(C(=O)N/N=C/c2cccc(O)c2)no[n+]1[O-] | {
"ESOL (logS)": -3.2119245999999997,
"LogP": 0.08591999999999977,
"Molecular Weight": 262.225,
"QED": 0.4617068309994879
} | C11H10N4O4 | ['[14*]c1no[n+]([O-])c1C', '[6*]C(=O)N/N=C/c1cccc(O)c1'] | [['[6*]C(=O)N/N=C/c1cccc(O)c1', '[14*]c1no[n+]([O-])c1C', ['6', '14']]] |
N#CCCN(CCC#N)C(=O)COc1ccccc1Br | {
"ESOL (logS)": -8.4052036,
"LogP": 2.483860000000001,
"Molecular Weight": 336.189,
"QED": 0.7663894168382128
} | C14H14BrN3O2 | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']]] |
O=C(Cc1ccccc1)NCc1noc(Cc2ccccc2)n1 | {
"ESOL (logS)": -7.4427476,
"LogP": 2.5193000000000003,
"Molecular Weight": 307.35299999999995,
"QED": 0.7595806181042258
} | C18H17N3O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)COc1cccc(NC(=O)c2cc3c(s2)CCCCC3)c1 | {
"ESOL (logS)": -7.253545200000003,
"LogP": 3.1334000000000017,
"Molecular Weight": 344.4360000000002,
"QED": 0.8177175721058149
} | C18H20N2O3S | ['[4*]CC(N)=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCCC2', ['6', '14']]] |
C=C(C)C(C)N(O)c1cc(C)on1 | {
"ESOL (logS)": -4.2100112,
"LogP": 2.1432200000000003,
"Molecular Weight": 182.22299999999998,
"QED": 0.5744051877476729
} | C9H14N2O2 | ['C=C(C)C(C)N(O)c1cc(C)on1'] | [] |
CCCn1cc(S(=O)(=O)NC2CCOCC2)c(N)n1 | {
"ESOL (logS)": -5.009450600000001,
"LogP": 0.3326000000000008,
"Molecular Weight": 288.373,
"QED": 0.8132721018952932
} | C11H20N4O3S | ['[8*]CCC', '[9*]n1cc(S([12*])(=O)=O)c(N)n1', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[5*]N[5*]', '[9*]n1cc(S([12*])(=O)=O)c(N)n1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[8*]CCC', '[9*]n1cc(S([12*])(=O)=O)c(N)n1', ['8', '9']]] |
CC(=O)N1c2ccc(C)cc2[C@H]2CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]21 | {
"ESOL (logS)": -8.510458600000003,
"LogP": 4.321620000000004,
"Molecular Weight": 394.4900000000001,
"QED": 0.7093408796899245
} | C24H27FN2O2 | ['[1*]C(C)=O', '[5*]N1CC[C@@H]2[C@H](C1)c1cc(C)ccc1N2[5*]', '[4*]CCCC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N1CC[C@@H]2[C@H](C1)c1cc(C)ccc1N2[5*]', ['1', '5']], ['[4*]CCCC([6*])=O', '[5*]N1CC[C@@H]2[C@H](C1)c1cc(C)ccc1N2[5*]', ['4', '5']], ['[4*]CCCC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
C1CCC(CCCCNc2nnc3n2CCS3)CC1 | {
"ESOL (logS)": -7.856903200000001,
"LogP": 3.5463000000000022,
"Molecular Weight": 280.4410000000001,
"QED": 0.8093124284458868
} | C14H24N4S | ['[15*]C1CCCCC1', '[4*]CCCC[8*]', '[5*]N[5*]', '[14*]c1nnc2n1CCS2'] | [['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc2n1CCS2', ['5', '14']], ['[4*]CCCC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
OCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1 | {
"ESOL (logS)": -12.704247800000005,
"LogP": 6.421300000000005,
"Molecular Weight": 531.4240000000002,
"QED": 0.34022126919919693
} | C25H20F7NO4 | ['[4*]CCO', '[5*]N1c2cccc([16*])c2OCC1[13*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C(F)(F)C(F)F'] | [['[3*]O[3*]', '[4*]C(F)(F)C(F)F', ['3', '4']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCO', '[5*]N1c2cccc([16*])c2OCC1[13*]', ['4', '5']], ['[5*]N1c2cccc([16*])c2OCC1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']], ['[5*]N1c2cccc([16*])c2OCC1[13*... |
CCS(=O)(=O)NCCS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -5.921423399999999,
"LogP": 0.39959999999999973,
"Molecular Weight": 277.367,
"QED": 0.8158882439352036
} | C10H15NO4S2 | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CCS(=O)(=O)c1ccccc1'] | [['[4*]CCS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']]] |
CCN(CCC#N)S(=O)(=O)c1cccc(Cl)c1C | {
"ESOL (logS)": -6.740861800000001,
"LogP": 2.572700000000001,
"Molecular Weight": 286.78400000000005,
"QED": 0.835633941249836
} | C12H15ClN2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCC#N', '[12*]S(=O)(=O)c1cccc(Cl)c1C'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1C', ['5', '12']]] |
O=S(=O)(NCCC(O)c1ccccc1)c1ccc2c(c1)CCCC2 | {
"ESOL (logS)": -7.961338800000002,
"LogP": 2.9674000000000014,
"Molecular Weight": 345.4640000000002,
"QED": 0.8457612141257628
} | C19H23NO3S | ['[12*]S(=O)(=O)c1ccc2c(c1)CCCC2', '[5*]N[5*]', '[4*]CCC([8*])O', '[16*]c1ccccc1'] | [['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCCC2', ['5', '12']], ['[4*]CCC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
S=c1oc(-c2ccc3c(c2)OCCO3)nn1CNc1ccc(Br)cc1 | {
"ESOL (logS)": -7.697596300000002,
"LogP": 4.475890000000002,
"Molecular Weight": 420.288,
"QED": 0.6286711777504037
} | C17H14BrN3O3S | ['[9*]n1nc([14*])oc1=S', '[16*]c1ccc2c(c1)OCCO2', '[5*]NC[8*]', '[16*]c1ccc(Br)cc1'] | [['[5*]NC[8*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[5*]NC[8*]', '[9*]n1nc([14*])oc1=S', ['8', '9']], ['[9*]n1nc([14*])oc1=S', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
NC(=O)NCC1CCCCN1C(=O)c1cccc(-c2ccoc2)c1 | {
"ESOL (logS)": -6.1438288000000005,
"LogP": 2.6096000000000004,
"Molecular Weight": 327.384,
"QED": 0.9044201842602629
} | C18H21N3O3 | ['[1*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccoc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[16*]c1cccc([16*])c1', '[16*]c1ccoc1', ['16', '16']]] |
CC(=O)c1nn(-c2ccc(Br)cc2)cc1C(=O)c1ccco1 | {
"ESOL (logS)": -7.0035918000000015,
"LogP": 3.661400000000002,
"Molecular Weight": 359.17900000000014,
"QED": 0.6671595092059566
} | C16H11BrN2O3 | ['[6*]C(C)=O', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(Br)cc1', '[6*]C([6*])=O', '[14*]c1ccco1'] | [['[6*]C(C)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(Br)cc1', ['9', '16']]] |
CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(C(F)(F)F)c2)C1 | {
"ESOL (logS)": -6.203725000000002,
"LogP": 4.713700000000004,
"Molecular Weight": 319.37,
"QED": 0.7744257259483432
} | C19H20F3N | ['[5*]N(C)C', '[15*][C@H]1Cc2ccccc2[C@H](c2cccc([16*])c2)C1', '[8*]C(F)(F)F'] | [['[5*]N(C)C', '[15*][C@H]1Cc2ccccc2[C@H](c2cccc([16*])c2)C1', ['5', '15']], ['[8*]C(F)(F)F', '[15*][C@H]1Cc2ccccc2[C@H](c2cccc([16*])c2)C1', ['8', '16']]] |
COc1ccccc1NS(=O)(=O)c1c[nH]nc1N | {
"ESOL (logS)": -4.440266599999999,
"LogP": 0.8012999999999999,
"Molecular Weight": 268.298,
"QED": 0.7593421131660768
} | C10H12N4O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]nc1N'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]nc1N', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
O=C(Nc1ccc2oc(=O)ccc2c1)c1cccc2cccnc12 | {
"ESOL (logS)": -5.215064200000002,
"LogP": 3.5935000000000024,
"Molecular Weight": 316.31600000000003,
"QED": 0.5735851562933164
} | C19H12N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2oc(=O)ccc2c1', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(=O)ccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2cccnc12', ['6', '16']]] |
CNc1nc(Cl)nc2ncn(C)c12 | {
"ESOL (logS)": -2.0760918,
"LogP": 1.0583999999999998,
"Molecular Weight": 197.62900000000002,
"QED": 0.6949927546671355
} | C7H8ClN5 | ['[5*]NC', '[14*]c1nc(Cl)nc2ncn(C)c12'] | [['[5*]NC', '[14*]c1nc(Cl)nc2ncn(C)c12', ['5', '14']]] |
C=C(CO)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -19.21330100000001,
"LogP": 8.689000000000007,
"Molecular Weight": 656.0050000000002,
"QED": 0.11066727410142128
} | C41H69NO5 | ['[15*][C@]12CC[C@@H](C(=C)CO)[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCCCCCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C(=C)CO)[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
CC(C)(C)c1noc(C2Cc3ccccc3C(=O)O2)n1 | {
"ESOL (logS)": -3.7157038,
"LogP": 2.821300000000001,
"Molecular Weight": 272.304,
"QED": 0.7467407589051143
} | C15H16N2O3 | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[13*]C1Cc2ccccc2C(=O)O1'] | [['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[13*]C1Cc2ccccc2C(=O)O1', '[14*]c1noc([14*])n1', ['13', '14']]] |
CN(C)c1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)cn1 | {
"ESOL (logS)": -5.784524599999999,
"LogP": 2.4168000000000003,
"Molecular Weight": 310.313,
"QED": 0.540373340222424
} | C16H14N4O3 | ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[14*]c1nnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(CSc1nn2cnnc2o1)Nc1nncs1 | {
"ESOL (logS)": -4.0191956,
"LogP": 0.2995999999999996,
"Molecular Weight": 283.298,
"QED": 0.6803874104402354
} | C7H5N7O2S2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nn2cnnc2o1', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nn2cnnc2o1', ['11', '14']]] |
CC(C)(C)OC(=O)CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21 | {
"ESOL (logS)": -9.419063600000001,
"LogP": 2.7897,
"Molecular Weight": 500.5730000000003,
"QED": 0.42464623359361403
} | C25H28N2O7S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)CN1C(=O)C(=O)c2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CN1C(=O)C(=O)c2cc(S([12*])(=O)=O)ccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)CN1C(=O)C(=O)c2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[4*]C[8*]', '[5*]N1CC... |
COCCNC(=O)c1cn([C@@H]2[C@@H](O)[C@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCOC)nn4)[C@H]3O)O[C@H](CO)[C@@H]2O)nn1 | {
"ESOL (logS)": -9.386437800000008,
"LogP": -4.984399999999989,
"Molecular Weight": 662.6790000000003,
"QED": 0.08793407085284427
} | C24H38N8O12S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1O', '[11*]S[11*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1O', '[8*]CO', '[9*]n1cc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[1*]C([6*])=O', '... |
CC(=O)Nc1cccc(OCC(=O)Nc2ccccc2)c1 | {
"ESOL (logS)": -6.6501280000000005,
"LogP": 2.6625000000000005,
"Molecular Weight": 284.315,
"QED": 0.8866422172715576
} | C16H16N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CN(Cc1ccccc1)C(=O)c1ccco1 | {
"ESOL (logS)": -4.870196399999999,
"LogP": 2.551800000000001,
"Molecular Weight": 215.25199999999995,
"QED": 0.7879479308047547
} | C13H13NO2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCS(=O)(=O)N1CCCc2cc(Br)ccc21 | {
"ESOL (logS)": -4.681477800000001,
"LogP": 2.551400000000001,
"Molecular Weight": 304.209,
"QED": 0.8418538968877529
} | C11H14BrNO2S | ['[12*]S(=O)(=O)CC', '[5*]N1CCCc2cc(Br)ccc21'] | [['[5*]N1CCCc2cc(Br)ccc21', '[12*]S(=O)(=O)CC', ['5', '12']]] |
N#Cc1cc(Cl)ccc1N1CCC(C(N)=O)CC1 | {
"ESOL (logS)": -3.896543,
"LogP": 1.9133799999999999,
"Molecular Weight": 263.72799999999995,
"QED": 0.8860977393103947
} | C13H14ClN3O | ['[16*]c1ccc(Cl)cc1C#N', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[5*]N1CCC([15*])CC1', '[16*]c1ccc(Cl)cc1C#N', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCCn1c(CCNC(=O)c2ccc(CC)cc2)nc2cccnc21 | {
"ESOL (logS)": -8.9029278,
"LogP": 3.3762000000000016,
"Molecular Weight": 336.439,
"QED": 0.7194126880481974
} | C20H24N4O | ['[8*]CCC', '[9*]n1c([14*])nc2cccnc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]CC'] | [['[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*]CCC', '[9*]n1c([14*])nc2cccnc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1CCC(N(C)C(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)CC1 | {
"ESOL (logS)": -6.465685800000002,
"LogP": 3.671000000000003,
"Molecular Weight": 369.5090000000002,
"QED": 0.8164574129275363
} | C22H31N3O2 | ['[15*]C1CCC(C)CC1', '[5*]N([5*])C', '[1*]C([6*])=O', '[5*]N1c2cc([16*])ccc2N(C)C(=O)C1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCC(C)CC1', ['5', '15']], ['[5*]N1c2cc([16*])ccc2N(C)C(=O)C1C', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1c2cc([16*])ccc2N(C)C(=O)C1C', ['6', '16']]] |
CCCCC(=O)NCCc1cc(Cl)c2c(c1)OCCO2 | {
"ESOL (logS)": -7.727111400000002,
"LogP": 2.9601000000000015,
"Molecular Weight": 297.7820000000001,
"QED": 0.8779745977574466
} | C15H20ClNO3 | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(Cl)c2c(c1)OCCO2'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cc(Cl)c2c(c1)OCCO2', ['8', '16']]] |
Nc1ccc2c(c1)CN(C(=O)COc1cccc(F)c1)CC2 | {
"ESOL (logS)": -5.152172600000001,
"LogP": 2.371600000000001,
"Molecular Weight": 300.3330000000001,
"QED": 0.8854594402372978
} | C17H17FN2O2 | ['[5*]N1CCc2ccc(N)cc2C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2ccc(N)cc2C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']]] |
CCOC(=O)N1CCc2c(sc(NCc3ccc(OC)c(OC)c3OC)c2C(=O)Nc2ccc(OC)cc2OC)C1 | {
"ESOL (logS)": -14.076372800000005,
"LogP": 5.170100000000005,
"Molecular Weight": 585.6790000000002,
"QED": 0.31433964527367625
} | C29H35N3O8S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCc2c(sc([14*])c2[16*])C1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]... |
Clc1ccc(OCc2nc3ccccc3nc2COc2ccc(Cl)c3cccnc23)c2ncccc12 | {
"ESOL (logS)": -11.597310800000002,
"LogP": 7.191000000000003,
"Molecular Weight": 513.3840000000002,
"QED": 0.23483370087982958
} | C28H18Cl2N4O2 | ['[16*]c1ccc(Cl)c2cccnc12', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2nc1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)c2cccnc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c2cccnc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c2cccnc12', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2nc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2nc1[14*]', ['8', '14']]] |
COc1ccc(-c2csc(-c3ccc(C)nc3)n2)c2cc(C(=O)Nc3ccc(F)cc3)oc12 | {
"ESOL (logS)": -9.912746000000006,
"LogP": 6.326720000000004,
"Molecular Weight": 459.5020000000002,
"QED": 0.3324552237571883
} | C25H18FN3O3S | ['[3*]OC', '[14*]c1cc2c([16*])ccc([16*])c2o1', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2c([16*])ccc([16*])c2o1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c([16*])ccc([16*])c2o1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cc2c([16*])ccc([16*])c2o1', ['14', '16']], ['[14*]c1csc([14*])n1',... |
Cc1ccc(C(C)NC(=O)N(C)Cc2cnn(C)c2)cc1 | {
"ESOL (logS)": -5.969155400000001,
"LogP": 2.631120000000001,
"Molecular Weight": 286.379,
"QED": 0.9390227028977355
} | C16H22N4O | ['[16*]c1ccc(C)cc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCCc1cc(C(=O)N2CCCC(COC)C2)n(C)n1 | {
"ESOL (logS)": -6.1870368,
"LogP": 1.8712000000000002,
"Molecular Weight": 279.38399999999996,
"QED": 0.8264414252155544
} | C15H25N3O2 | ['[8*]CCC', '[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CC1CCC(NC(=O)[C@@H](C)[S@@](=O)Cc2noc(Cc3ccccc3)n2)CC1 | {
"ESOL (logS)": -8.924305200000003,
"LogP": 2.9925000000000015,
"Molecular Weight": 389.5210000000002,
"QED": 0.7867729553717817
} | C20H27N3O3S | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C(=O)[C@@H](C)[S@@](=O)C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](C)[S@@](=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C(=O)[C@@H](C)[S@@](=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccc(C(F)F)[se]4)C[C@@H]3C(=O)O)c2c1 | {
"ESOL (logS)": -14.136023800000004,
"LogP": 4.8666000000000045,
"Molecular Weight": 583.5590000000002,
"QED": 0.24641764039953049
} | C26H30F2N2O4SSe | ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', '[8*]CC[C@@H]([8*])O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[4*]CC[4*]', '[11*]Sc1ccc(C(F)F)[se]1', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[4*]CC[4*]', '[11*]Sc1ccc(C(F)F)[se]1', ['4', '11']], ['[6*]C(=O)O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['6', '15']], ['[8*]CC[C@@H]([8*])O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['8', '... |
CC(Cc1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl | {
"ESOL (logS)": -12.857227600000005,
"LogP": 6.002800000000005,
"Molecular Weight": 587.9780000000003,
"QED": 0.32411600570323273
} | C25H25Cl3N2O4S2 | ['[4*]C(C)C[8*]', '[14*]c1cccs1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', ['6', '16']], ['[4*]C(C)C[8*]', '[14*]c1cccs1'... |
Cc1nc(C2CCCN(C(=O)c3cccnc3C)C2)c2cccnc2n1 | {
"ESOL (logS)": -5.069573600000002,
"LogP": 3.056440000000002,
"Molecular Weight": 347.4220000000001,
"QED": 0.7123212383598887
} | C20H21N5O | ['[14*]c1nc(C)nc2ncccc12', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cccnc1C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1C', ['6', '16']], ['[14*]c1nc(C)nc2ncccc12', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=C(NC1=CC2N=CC=C2C=C1)c1cn2cc(Cl)ccc2n1 | {
"ESOL (logS)": -4.523490799999999,
"LogP": 2.5506,
"Molecular Weight": 310.744,
"QED": 0.926438004417675
} | C16H11ClN4O | ['[1*]C([6*])=O', '[5*]NC1=CC2N=CC=C2C=C1', '[14*]c1cn2cc(Cl)ccc2n1'] | [['[1*]C([6*])=O', '[5*]NC1=CC2N=CC=C2C=C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cc(Cl)ccc2n1', ['6', '14']]] |
CC1Cc2ccccc2N1C(=O)NC1CC(=O)N(c2ccccc2)C1 | {
"ESOL (logS)": -5.061724400000001,
"LogP": 2.952700000000002,
"Molecular Weight": 335.40700000000004,
"QED": 0.9172644851875321
} | C20H21N3O2 | ['[5*]N1c2ccccc2CC1C', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', ['10', '16']]] |
O=c1c2sccc2ncn1CCSc1ccccc1F | {
"ESOL (logS)": -6.504921400000001,
"LogP": 3.389400000000002,
"Molecular Weight": 306.387,
"QED": 0.693066130936366
} | C14H11FN2OS2 | ['[9*]n1cnc2ccsc2c1=O', '[4*]CC[8*]', '[11*]S[11*]', '[16*]c1ccccc1F'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[9*]n1cnc2ccsc2c1=O', ['8', '9']], ['[11*]S[11*]', '[16*]c1ccccc1F', ['11', '16']]] |
O=C(CN1C(=O)CSc2ccc(C(=O)N3CCCCC3)cc21)NCCc1c[nH]c[nH+]1 | {
"ESOL (logS)": -7.3300106000000005,
"LogP": 1.2525,
"Molecular Weight": 428.5380000000002,
"QED": 0.7233519913803871
} | C21H26N5O3S+ | ['[1*]C(=O)CN1C(=O)CSc2ccc([16*])cc21', '[1*]C([6*])=O', '[5*]N1CCCCC1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1c[nH]c[nH+]1'] | [['[1*]C(=O)CN1C(=O)CSc2ccc([16*])cc21', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[1*]C(=O)CN1C(=O)CSc2ccc([16*])cc21', ['6', '16']], ['[4*]CC[8*]', '[14*]c1c[nH]c[nH+]1', ['8', '14']]] |
Cc1cccc(Cn2cccc2CNC(=O)NCC2CCCO2)c1 | {
"ESOL (logS)": -7.758556200000001,
"LogP": 2.8230200000000014,
"Molecular Weight": 327.42800000000017,
"QED": 0.8570537634515148
} | C19H25N3O2 | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[9*]n1cccc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[9*]n1cccc1[14*]', ['8', '14']], ['[8*]C[8*]'... |
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