smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1c(C)cc(CN(C)Cc2cccnc2C)cc1C | {
"ESOL (logS)": -7.403198400000002,
"LogP": 3.6474600000000024,
"Molecular Weight": 284.403,
"QED": 0.8377815286273688
} | C18H24N2O | ['[3*]OC', '[16*]c1cc(C)c([16*])c(C)c1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccnc1C'] | [['[3*]OC', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)c([16*])c(C)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1C', ['8', '16']]] |
Cc1ccccc1N1CCN(C(=O)COCc2c(C)noc2C)CC1 | {
"ESOL (logS)": -6.892361200000002,
"LogP": 2.4652600000000007,
"Molecular Weight": 343.4270000000001,
"QED": 0.8346025129951178
} | C19H25N3O3 | ['[16*]c1ccccc1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1csc(NC(=O)NC(C)c2cccc(Br)c2)n1 | {
"ESOL (logS)": -6.420458800000001,
"LogP": 4.096720000000002,
"Molecular Weight": 340.24600000000004,
"QED": 0.8839532745513637
} | C13H14BrN3OS | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc(Br)c1'] | [['[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']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1cccc(Br)c1', ['8', '16']]] |
COc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)nn1 | {
"ESOL (logS)": -5.6360004,
"LogP": 2.2560000000000002,
"Molecular Weight": 313.34200000000004,
"QED": 0.794304567603292
} | C14H11N5O2S | ['[3*]OC', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
COC(=O)c1cnc2c(c1)n(Cc1nccs1)c(=O)n2CC(C)C | {
"ESOL (logS)": -6.5113564,
"LogP": 2.1453999999999995,
"Molecular Weight": 346.41200000000015,
"QED": 0.6614868429824754
} | C16H18N4O3S | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c(=O)n([9*])c2ncc([16*])cc21', '[8*]C[8*]', '[14*]c1nccs1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1c(=O)n([9*])c2ncc([16*])cc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=O)n([9*])c2ncc([16*])cc21', ['8', '9']], ['[8*]CC(C)C', '[9*]n1c(=O)n([9*])c2ncc([16*])cc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
CC1(C)Cc2cccc(OCC(=O)NCCC(O)C(C)(C)C)c2O1 | {
"ESOL (logS)": -7.6598388,
"LogP": 2.6922000000000006,
"Molecular Weight": 335.4440000000001,
"QED": 0.8386275385912146
} | C19H29NO4 | ['[16*]c1cccc2c1OC(C)(C)C2', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC(O)C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1OC(C)(C)C2', ['3', '16']], ['[4*]CCC(O)C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
CC(c1ccc(Cl)c(Cl)c1)N1CCN(S(C)(=O)=O)CC1 | {
"ESOL (logS)": -5.610994400000002,
"LogP": 2.6316000000000015,
"Molecular Weight": 337.27200000000016,
"QED": 0.8513761331471567
} | C13H18Cl2N2O2S | ['[4*]C([8*])C', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O'] | [['[4*]C([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
Cc1ccc(CNC(=O)c2nc3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cn3n2)cc1 | {
"ESOL (logS)": -10.941449400000003,
"LogP": 5.383220000000004,
"Molecular Weight": 482.58400000000034,
"QED": 0.36848032323960994
} | C29H30N4O3 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cn2n1', '[16*]c1ccc([16*])cc1', '[15*]C1CCC([15*])CC1', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cn2n1', ['6', '14']], ['[8*]CC(=O)O', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[15*]C1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[14*]c... |
Cn1ccnc1Sc1ncc(C(F)(F)F)cc1Cl | {
"ESOL (logS)": -5.1692012,
"LogP": 3.6385000000000014,
"Molecular Weight": 293.701,
"QED": 0.8468035362049938
} | C10H7ClF3N3S | ['[14*]c1nccn1C', '[11*]S[11*]', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']], ['[11*]S[11*]', '[14*]c1ncc([16*])cc1Cl', ['11', '14']]] |
Cc1ccc(OCCCNC(=O)NCc2ncn(C)n2)cc1 | {
"ESOL (logS)": -7.3157157999999995,
"LogP": 1.3918199999999994,
"Molecular Weight": 303.36600000000004,
"QED": 0.75748045587409
} | C15H21N5O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
O=C(Nc1ccc(F)cc1)c1cc2n(n1)Cc1ccccc1NC2=O | {
"ESOL (logS)": -4.8289762,
"LogP": 2.8885000000000005,
"Molecular Weight": 336.326,
"QED": 0.7554105457212639
} | C18H13FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[14*]c1cc2n(n1)Cc1ccccc1NC2=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2n(n1)Cc1ccccc1NC2=O', ['6', '14']]] |
CCCNC(=O)NCC(=O)Nc1ccc(Br)cc1C | {
"ESOL (logS)": -6.7601906000000005,
"LogP": 2.40522,
"Molecular Weight": 328.21000000000004,
"QED": 0.776751108771876
} | C13H18BrN3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Br)cc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1C', ['5', '16']]] |
O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -7.3536512000000025,
"LogP": 3.6300000000000026,
"Molecular Weight": 429.4760000000002,
"QED": 0.6859057776208867
} | C25H23N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
N#CC(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 | {
"ESOL (logS)": -7.399017000000001,
"LogP": 5.400980000000002,
"Molecular Weight": 344.258,
"QED": 0.7568217677834775
} | C16H10F6N2 | ['[4*]C([8*])C#N', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[4*]C([8*])C#N', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
Cn1c(SCC(=O)Nc2ccccc2F)nnc1C1CCCCC1 | {
"ESOL (logS)": -7.655972400000003,
"LogP": 3.732700000000003,
"Molecular Weight": 348.44700000000023,
"QED": 0.8365413766064768
} | C17H21FN4OS | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1F', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CCCCC1', ['14', '15']]] |
CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1ccc(-n2cccc2)nc1 | {
"ESOL (logS)": -7.0335507999999995,
"LogP": 1.9052999999999998,
"Molecular Weight": 314.389,
"QED": 0.8548758294773222
} | C17H22N4O2 | ['[4*][C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1cccc1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1cccc1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CNC(=O)CCNC(=O)CN(Cc1ccccn1)Cc1ccccn1 | {
"ESOL (logS)": -20.088809000000005,
"LogP": 3.259500000000009,
"Molecular Weight": 816.0199999999996,
"QED": 0.09514704839004454
} | C46H57N9O5 | ['[1*]C(=O)[C@@H]([4*])CC', '[5*]NC', '[5*]N[5*]', '[13*][C@@H]1CC[C@@H]2CC[C@H]([15*])[C@H]([15*])C(=O)N21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[... | [['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[5*]NC', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', ... |
CC(C)(C)c1ccccc1NC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -7.2433594,
"LogP": 3.484300000000001,
"Molecular Weight": 426.49200000000013,
"QED": 0.6991299692855824
} | C23H27FN4O3 | ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCNC(=O)C1[13*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCNC(=O)C1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[8*]C(C)(C)C', '... |
Cc1sc2ncn(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)c2c1C | {
"ESOL (logS)": -6.413844400000002,
"LogP": 2.5113600000000007,
"Molecular Weight": 423.4980000000002,
"QED": 0.5460651372499316
} | C21H21N5O3S | ['[9*]n1cnc2sc(C)c(C)c2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2sc(C)c(C)c2c1=O', ['8', '9']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N... | {
"ESOL (logS)": -69.44595520000004,
"LogP": -8.855899999999906,
"Molecular Weight": 2487.9309999999978,
"QED": 0.027352961847146324
} | C110H179N27O34S2 | ['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC',... | [['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C... |
CC(C)c1ccc(N(C(=O)CC(c2ccccc2)c2ccccc2)c2nc3ccccc3s2)cc1 | {
"ESOL (logS)": -13.010357000000003,
"LogP": 8.306600000000005,
"Molecular Weight": 476.6450000000001,
"QED": 0.23658892686854135
} | C31H28N2OS | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CC([8*])[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1cccc... |
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cc1.O=CO | {
"ESOL (logS)": -12.435749600000005,
"LogP": 2.875300000000001,
"Molecular Weight": 511.6630000000005,
"QED": 0.23959218526082382
} | C29H41N3O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[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*]CCCC[4*]', '[5*]N1CCCC1', 'O=CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])[C@@H]2C=C[... |
CCCn1c(SC2CC(C)OC2=O)n[nH]c1=O | {
"ESOL (logS)": -4.423178,
"LogP": 0.7774999999999999,
"Molecular Weight": 257.315,
"QED": 0.8064220282447766
} | C10H15N3O3S | ['[8*]CCC', '[9*]n1c([14*])n[nH]c1=O', '[11*]S[11*]', '[15*]C1CC(C)OC1=O'] | [['[8*]CCC', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', ['11', '14']], ['[11*]S[11*]', '[15*]C1CC(C)OC1=O', ['11', '15']]] |
O=C(C1CC1)N1CCC(C(=O)N2CCc3ccccc32)CC1 | {
"ESOL (logS)": -4.4393022,
"LogP": 2.2242999999999995,
"Molecular Weight": 298.3860000000001,
"QED": 0.8398151671624601
} | C18H22N2O2 | ['[1*]C([6*])=O', '[15*]C1CC1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COC(=O)c1cc(-c2ccco2)nc2c(C#N)cnn12 | {
"ESOL (logS)": -3.5590138,
"LogP": 1.64758,
"Molecular Weight": 268.23199999999997,
"QED": 0.655778415166182
} | C13H8N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([14*])n2ncc(C#N)c2n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n2ncc(C#N)c2n1', ['6', '14']], ['[14*]c1cc([14*])n2ncc(C#N)c2n1', '[14*]c1ccco1', ['14', '14']]] |
COC(=O)C(C)NC(=O)c1ccc(N)cc1Cl | {
"ESOL (logS)": -4.019976799999999,
"LogP": 1.2134999999999996,
"Molecular Weight": 256.68899999999996,
"QED": 0.6292304075176528
} | C11H13ClN2O3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(N)cc1Cl'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1Cl', ['6', '16']]] |
CN(C)c1ccc(CC2CCc3ccccc32)cc1 | {
"ESOL (logS)": -6.088325600000002,
"LogP": 4.025100000000004,
"Molecular Weight": 251.37299999999996,
"QED": 0.7959384040657087
} | C18H21N | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[8*]CC1CCc2ccccc21'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC1CCc2ccccc21', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
c1ccc2nc(-c3nn4c(-c5ccncc5)nnc4s3)ccc2c1 | {
"ESOL (logS)": -5.088021200000001,
"LogP": 3.463000000000001,
"Molecular Weight": 330.3760000000001,
"QED": 0.4956248032332902
} | C17H10N6S | ['[14*]c1ccc2ccccc2n1', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccncc1'] | [['[14*]c1ccc2ccccc2n1', '[14*]c1nn2c([14*])nnc2s1', ['14', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1nc2ccccc2n(CCCNc2ncc(F)cn2)c1=O | {
"ESOL (logS)": -6.3665018,
"LogP": 2.13622,
"Molecular Weight": 313.336,
"QED": 0.7306282969190654
} | C16H16FN5O | ['[9*]n1c(=O)c(C)nc2ccccc21', '[4*]CCC[8*]', '[5*]N[5*]', '[14*]c1ncc(F)cn1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)cn1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1c(=O)c(C)nc2ccccc21', ['8', '9']]] |
CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCC1 | {
"ESOL (logS)": -6.4162620000000015,
"LogP": 3.672500000000002,
"Molecular Weight": 361.38500000000016,
"QED": 0.825365394242629
} | C16H18F3NO3S | ['[5*]N1[C@@H](CC(C)=O)c2cc([16*])ccc2S1(=O)=O', '[8*]C(F)(F)F', '[15*]C1CCCC1'] | [['[5*]N1[C@@H](CC(C)=O)c2cc([16*])ccc2S1(=O)=O', '[15*]C1CCCC1', ['5', '15']], ['[8*]C(F)(F)F', '[5*]N1[C@@H](CC(C)=O)c2cc([16*])ccc2S1(=O)=O', ['8', '16']]] |
CCCCC(=O)N(CCN1CCOCC1)c1ccccc1 | {
"ESOL (logS)": -8.2239834,
"LogP": 2.5420000000000007,
"Molecular Weight": 290.4069999999999,
"QED": 0.7734381666950544
} | C17H26N2O2 | ['[1*]C(=O)CCCC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
O=C(NCC#Cc1ccccc1)c1cncn1-c1ccccc1 | {
"ESOL (logS)": -5.336257800000001,
"LogP": 2.6538000000000013,
"Molecular Weight": 301.34900000000005,
"QED": 0.7560491800760915
} | C19H15N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#Cc1ccccc1', '[9*]n1cncc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccccc1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[9*]n1cncc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
Nc1nccc2c(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)cccc12 | {
"ESOL (logS)": -8.354597000000002,
"LogP": 6.285900000000003,
"Molecular Weight": 440.4000000000001,
"QED": 0.3278580737220237
} | C23H16F4N4O | ['[16*]c1cccc2c(N)nccc12', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[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*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[16*]c1cccc2c(N)nccc12', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CC[C@H](C)C2 | {
"ESOL (logS)": -9.237809000000002,
"LogP": 4.115400000000003,
"Molecular Weight": 455.9850000000002,
"QED": 0.6616270251206237
} | C20H22ClNO5S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CC[C@H](C)C2', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CS(=O)(=O)c1ccc(Cl)cc1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CC[C@H](C)C2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CC[C@H](C)C2', ['6', '16']]] |
Cc1occc1C(=O)N1CCOC(c2ccccc2)C1 | {
"ESOL (logS)": -4.569242800000001,
"LogP": 2.8017200000000013,
"Molecular Weight": 271.31600000000003,
"QED": 0.8431657941853193
} | C16H17NO3 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1', ['13', '16']]] |
CNC(=O)CC1CC(=O)c2cc(C(C)(C)C)ccc21 | {
"ESOL (logS)": -4.487789800000001,
"LogP": 2.7902000000000013,
"Molecular Weight": 259.349,
"QED": 0.887353904036008
} | C16H21NO2 | ['[5*]NC', '[1*]C(=O)CC1CC(=O)c2cc([16*])ccc21', '[8*]C(C)(C)C'] | [['[1*]C(=O)CC1CC(=O)c2cc([16*])ccc21', '[5*]NC', ['1', '5']], ['[8*]C(C)(C)C', '[1*]C(=O)CC1CC(=O)c2cc([16*])ccc21', ['8', '16']]] |
O=C(CN1CCn2c(nnc2C2CC2)C1)NC1CCCCNC1=O | {
"ESOL (logS)": -4.179209600000002,
"LogP": -0.2439999999999986,
"Molecular Weight": 332.40800000000013,
"QED": 0.7936073209191945
} | C16H24N6O2 | ['[1*]C(=O)C[4*]', '[5*]N1CCn2c([14*])nnc2C1', '[15*]C1CC1', '[5*]N[5*]', '[15*]C1CCCCNC1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCn2c([14*])nnc2C1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']], ['[5*]N1CCn2c([14*])nnc2C1', '[15*]C1CC1', ['14', '15']]] |
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CCCCC2)C(=O)O)cc1 | {
"ESOL (logS)": -12.483476000000005,
"LogP": 4.9593200000000035,
"Molecular Weight": 535.6620000000004,
"QED": 0.4008787052158983
} | C30H33NO6S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(S(=O)(=O)c2ccc(C)cc2)CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(S(=O)(=O)c2ccc(C)cc2)CCCCC1', ['6', '15']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc([1... |
CCOc1cccc(C(=O)C(C#N)c2ccc(C(F)(F)F)cn2)c1 | {
"ESOL (logS)": -7.861824800000001,
"LogP": 3.989180000000003,
"Molecular Weight": 334.29699999999997,
"QED": 0.775760411658432
} | C17H13F3N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)C([8*])C#N', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(=O)C([8*])C#N', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C([8*])C#N', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
Cc1sc2nc(C(C)N(C)CCC#N)[nH]c(=O)c2c1C | {
"ESOL (logS)": -5.784420000000001,
"LogP": 2.5079200000000004,
"Molecular Weight": 290.392,
"QED": 0.9386787658875899
} | C14H18N4OS | ['[14*]c1nc2sc(C)c(C)c2c(=O)[nH]1', '[4*]C([8*])C', '[5*]N([5*])C', '[4*]CCC#N'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nc2sc(C)c(C)c2c(=O)[nH]1', ['8', '14']]] |
CCCc1cc(=O)[nH]c(Sc2ccc(N)cc2)n1 | {
"ESOL (logS)": -5.571523999999999,
"LogP": 2.4558,
"Molecular Weight": 261.34999999999997,
"QED": 0.6547880147417988
} | C13H15N3OS | ['[8*]CCC', '[14*]c1cc(=O)[nH]c([14*])n1', '[11*]S[11*]', '[16*]c1ccc(N)cc1'] | [['[8*]CCC', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(N)cc1', ['11', '16']]] |
CC(C)(C)c1nc2cc(S(=O)(=O)Cc3ccc(C#N)cc3)ccc2n1CC1CCCCC1 | {
"ESOL (logS)": -9.626242400000006,
"LogP": 5.759680000000006,
"Molecular Weight": 449.6200000000003,
"QED": 0.4961585649900274
} | C26H31N3O2S | ['[8*]C(C)(C)C', '[8*]CS(=O)(=O)c1ccc2c(c1)nc([14*])n2[9*]', '[16*]c1ccc(C#N)cc1', '[8*]C[8*]', '[15*]C1CCCCC1'] | [['[8*]C[8*]', '[8*]CS(=O)(=O)c1ccc2c(c1)nc([14*])n2[9*]', ['8', '9']], ['[8*]C(C)(C)C', '[8*]CS(=O)(=O)c1ccc2c(c1)nc([14*])n2[9*]', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]CS(=O)(=O)c1ccc2c(c1)nc([14*])n2[9*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
O=C(c1cc(C2CC2)n[nH]1)N1CC=C(c2ccccc2)CC1 | {
"ESOL (logS)": -5.707352000000002,
"LogP": 3.2166000000000015,
"Molecular Weight": 293.3700000000001,
"QED": 0.9443007820753098
} | C18H19N3O | ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', '[5*]N1CC=C(c2ccccc2)CC1'] | [['[1*]C([6*])=O', '[5*]N1CC=C(c2ccccc2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
Cc1ccc(N2CC(C(=O)N(C)C(C)C)CCC2=O)cc1C | {
"ESOL (logS)": -5.638332800000001,
"LogP": 2.913240000000001,
"Molecular Weight": 302.41800000000006,
"QED": 0.8611345083390658
} | C18H26N2O2 | ['[16*]c1ccc(C)c(C)c1', '[10*]N1CC([15*])CCC1=O', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CCC1=O', ['6', '15']], ['[10*]N1CC([15*])CCC1=O', '[16*]c1ccc(C)c(C)c1', ['10', '16']]] |
CCCCNC(=O)C1CN(C(=O)c2cnccn2)C1 | {
"ESOL (logS)": -5.1292276,
"LogP": 0.46489999999999965,
"Molecular Weight": 262.313,
"QED": 0.7824331446424195
} | C13H18N4O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
NC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OCc2ccccc2)cc1 | {
"ESOL (logS)": -9.584068800000004,
"LogP": 5.422800000000004,
"Molecular Weight": 466.4040000000002,
"QED": 0.5103654499316784
} | C23H20BrN3OS | ['[13*]C1CC(c2ccc(Br)cc2)=NN1C(N)=S', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[13*]C1CC(c2ccc(Br)cc2)=NN1C(N)=S', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cc1cc(C)c(CNC(=O)CCCc2c[nH]c3ccccc23)c(=O)[nH]1 | {
"ESOL (logS)": -8.0026708,
"LogP": 3.112140000000001,
"Molecular Weight": 337.42300000000006,
"QED": 0.646137409934446
} | C20H23N3O2 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']], ['[1*]C(=O)CCC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C1NC(=O)[C@@H](c2c[nH]c3ccccc23)[C@H]1c1c[nH]c2ccccc12 | {
"ESOL (logS)": -5.031015800000001,
"LogP": 3.173000000000001,
"Molecular Weight": 329.3590000000001,
"QED": 0.49399203341555364
} | C20H15N3O2 | ['[15*][C@@H]1C(=O)NC(=O)[C@@H]1[15*]', '[16*]c1c[nH]c2ccccc12', '[16*]c1c[nH]c2ccccc12'] | [['[15*][C@@H]1C(=O)NC(=O)[C@@H]1[15*]', '[16*]c1c[nH]c2ccccc12', ['15', '16']], ['[15*][C@@H]1C(=O)NC(=O)[C@@H]1[15*]', '[16*]c1c[nH]c2ccccc12', ['15', '16']]] |
C=CCN(CC=C)C(=O)NC(C)c1nnc2ccccn12 | {
"ESOL (logS)": -7.0887332,
"LogP": 2.1739000000000006,
"Molecular Weight": 285.351,
"QED": 0.8273851666885311
} | C15H19N5O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nnc2ccccn12', ['8', '14']]] |
CC(=O)c1c(C)[nH]c(C(=O)NC2CC2c2cccc(Cl)c2)c1C | {
"ESOL (logS)": -6.964320200000002,
"LogP": 3.7734400000000017,
"Molecular Weight": 330.81500000000005,
"QED": 0.8380778405615583
} | C18H19ClN2O2 | ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
CCC[C@@H](NC(=O)C1C[C@@H](C)O[C@H](C)C1)C(=O)OC | {
"ESOL (logS)": -5.9305904,
"LogP": 1.6479,
"Molecular Weight": 271.35699999999997,
"QED": 0.7721680058261307
} | C14H25NO4 | ['[1*]C(=O)[C@H]([4*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1C[C@@H](C)O[C@H](C)C1', '[3*]OC'] | [['[1*]C(=O)[C@H]([4*])CCC', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1C[C@@H](C)O[C@H](C)C1', ['6', '15']]] |
N[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O | {
"ESOL (logS)": -6.5683028000000006,
"LogP": 3.830500000000002,
"Molecular Weight": 444.369,
"QED": 0.4892209744779857
} | C21H15F3N4O4 | ['[16*]c1ccc2c(c1)OC[C@@H](N)[C@H]2O', '[14*]c1noc([14*])n1', '[14*]c1noc([14*])c1[16*]', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1noc([14*])c1[16*]', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1noc([14*])c1[16*]', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc2c(c1)OC[C@@H](N)[C@H]2O', ['14', '16']], ['[14*]c1noc([14*])c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C(=O)NC(C2CC2)C2CC2)ccc1N1CCNC1=O | {
"ESOL (logS)": -6.7581888,
"LogP": 2.4430199999999997,
"Molecular Weight": 313.401,
"QED": 0.8768953730826842
} | C18H23N3O2 | ['[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1', '[10*]N1CCNC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[10*]N1CCNC1=O', '[16*]c1ccc([16*])c(C)c1', ['10', '16']]] |
C[C@@H]1[C@@H](C(=O)[O-])CCN1c1nc2sccn2c1[N+](=O)[O-] | {
"ESOL (logS)": -3.532141,
"LogP": 0.2686999999999997,
"Molecular Weight": 295.30000000000007,
"QED": 0.5943443768523098
} | C11H11N4O4S- | ['[5*]N1CC[C@H]([15*])[C@H]1C', '[6*]C(=O)[O-]', '[14*]c1nc2sccn2c1[N+](=O)[O-]'] | [['[5*]N1CC[C@H]([15*])[C@H]1C', '[14*]c1nc2sccn2c1[N+](=O)[O-]', ['5', '14']], ['[6*]C(=O)[O-]', '[5*]N1CC[C@H]([15*])[C@H]1C', ['6', '15']]] |
COc1cccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)c1 | {
"ESOL (logS)": -6.988851800000002,
"LogP": 3.0061000000000018,
"Molecular Weight": 325.32400000000007,
"QED": 0.7757827323939157
} | C17H15N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CN(C)C1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 | {
"ESOL (logS)": -6.470257400000002,
"LogP": 2.7689000000000012,
"Molecular Weight": 374.4920000000002,
"QED": 0.6998993221933236
} | C22H26N6 | ['[5*]N(C)C', '[5*]N1CCC([15*])C1', '[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', '[14*]c1ccc2ccccc2n1'] | [['[5*]N1CCC([15*])C1', '[14*]c1nccnc1[14*]', ['5', '14']], ['[5*]N1CC([15*])C1', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[5*]N(C)C', '[5*]N1CCC([15*])C1', ['5', '15']], ['[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', ['14', '15']]] |
COc1cccc(CNC(=O)C(C)n2nnc(-c3ccccc3)n2)c1 | {
"ESOL (logS)": -7.3122176,
"LogP": 2.2260999999999997,
"Molecular Weight": 337.38300000000004,
"QED": 0.7457334392871994
} | C18H19N5O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCC(NC(=O)c1ccc(CCC(C)(C)O)cc1)c1nc(C)no1 | {
"ESOL (logS)": -8.4792298,
"LogP": 2.962620000000001,
"Molecular Weight": 331.41600000000005,
"QED": 0.8141130702365234
} | C18H25N3O3 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]CCC(C)(C)O', '[14*]c1nc(C)no1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])CC', '[14*]c1nc(C)no1', ['8', '14']], ['[8*]CCC(C)(C)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCCCCCCCCCCNC(=O)NC1CCCCC1 | {
"ESOL (logS)": -16.082418000000004,
"LogP": 6.319400000000006,
"Molecular Weight": 338.58000000000015,
"QED": 0.3574638042201546
} | C21H42N2O | ['[4*]CCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
Cc1cc(C)n2cc(CNc3ccc(F)c(Cl)c3)nc2n1 | {
"ESOL (logS)": -5.982453400000002,
"LogP": 3.750740000000002,
"Molecular Weight": 304.75600000000003,
"QED": 0.8010581607412118
} | C15H14ClFN4 | ['[14*]c1cn2c(C)cc(C)nc2n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cn2c(C)cc(C)nc2n1', ['8', '14']]] |
CC1(C)CCN(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)C1 | {
"ESOL (logS)": -4.611036200000002,
"LogP": 3.3584000000000023,
"Molecular Weight": 351.49100000000016,
"QED": 0.7878341567823246
} | C19H33N3O3 | ['[5*]N1CCC(C)(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1[C@@H]2CC[C@H]1CC([15*])C2', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC(C)(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1[C@@H]2CC[C@H]1CC([15*])C2', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[5*]N1[C@@H]2CC[C@H]1CC([15*])C2', ['5', '15']]] |
Cc1nc2c3ccccc3nc(N3CCCC(C)C3)n2n1 | {
"ESOL (logS)": -3.7724491999999996,
"LogP": 2.8222200000000006,
"Molecular Weight": 281.3629999999999,
"QED": 0.6878619447263356
} | C16H19N5 | ['[14*]c1nc2ccccc2c2nc(C)nn12', '[5*]N1CCCC(C)C1'] | [['[5*]N1CCCC(C)C1', '[14*]c1nc2ccccc2c2nc(C)nn12', ['5', '14']]] |
C[NH2+]C/C(C)=C/c1cc(Cl)c2c(c1)OCCO2 | {
"ESOL (logS)": -4.517220399999999,
"LogP": 1.7076999999999998,
"Molecular Weight": 254.73699999999994,
"QED": 0.8913644150995462
} | C13H17ClNO2+ | ['[5*][NH2+]C', '[4*]CC(=[7*])C', '[7*]=Cc1cc(Cl)c2c(c1)OCCO2'] | [['[4*]CC(=[7*])C', '[5*][NH2+]C', ['4', '5']], ['[4*]CC(=[7*])C', '[7*]=Cc1cc(Cl)c2c(c1)OCCO2', ['7', '7']]] |
O=C(CSc1nncc2ccccc12)NCc1ccccc1F | {
"ESOL (logS)": -7.241542800000001,
"LogP": 3.1774000000000013,
"Molecular Weight": 327.384,
"QED": 0.7314115193424452
} | C17H14FN3OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncc2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1nncc2ccccc12', ['11', '14']]] |
CC(C)(C)c1ccc(CCC(CCc2ccc(C(C)(C)C)cc2)NCCCNCCCN)cc1 | {
"ESOL (logS)": -16.556005000000003,
"LogP": 6.1337000000000055,
"Molecular Weight": 465.77000000000027,
"QED": 0.29400096894337074
} | C31H51N3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[4*]C(CC[8*])CC[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCCN'] | [['[4*]C(CC[8*])CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C(CC[8*])CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C(CC[8*])CC[8*]', '[16*... |
COc1ccccc1CC(=O)Nc1ccc(C#N)c(Cl)c1 | {
"ESOL (logS)": -6.543551400000001,
"LogP": 3.401480000000001,
"Molecular Weight": 300.745,
"QED": 0.941000648021887
} | C16H13ClN2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N | {
"ESOL (logS)": -8.6355736,
"LogP": 2.76684,
"Molecular Weight": 408.46200000000016,
"QED": 0.5521480897387326
} | C21H24N6O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', [... |
COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccco3)nn2c1=O | {
"ESOL (logS)": -5.824093000000001,
"LogP": 2.729800000000002,
"Molecular Weight": 404.2450000000001,
"QED": 0.525398719524838
} | C16H10BrN3O3S | ['[3*]OC', '[14*]c1nc2s/c(=C\\c3cc(Br)ccc3[16*])c(=O)n2n1', '[14*]c1ccco1'] | [['[3*]OC', '[14*]c1nc2s/c(=C\\c3cc(Br)ccc3[16*])c(=O)n2n1', ['3', '16']], ['[14*]c1nc2s/c(=C\\c3cc(Br)ccc3[16*])c(=O)n2n1', '[14*]c1ccco1', ['14', '14']]] |
CCCS(=O)(=O)N(C)Cc1ccc(Br)cc1 | {
"ESOL (logS)": -6.957636000000001,
"LogP": 2.620700000000001,
"Molecular Weight": 306.225,
"QED": 0.8384023695170318
} | C11H16BrNO2S | ['[12*]S(=O)(=O)CCC', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COC(=O)c1ccc(Oc2ccc(C(=O)Nc3ccc(C4CNCCO4)cc3)cc2)cc1Cl | {
"ESOL (logS)": -9.691133200000003,
"LogP": 4.832100000000004,
"Molecular Weight": 466.92100000000016,
"QED": 0.5058474101566208
} | C25H23ClN2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[13*]C1CNCCO1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[1*]C([6*])=... |
CC(C)n1cc(C#N)c(NC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)n1 | {
"ESOL (logS)": -6.5935404,
"LogP": 2.16378,
"Molecular Weight": 368.44500000000005,
"QED": 0.8363524808857296
} | C18H24N8O | ['[8*]C(C)C', '[9*]n1cc(C#N)c([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', '[14*]c1ncccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc(C#N)c([14*])n1', ['5', '14']], ['[5*]N1CCC[C@@H]([15*])C1', '[14*]c1ncccn1', ['5', '14']], ['[8*]C(C)C', '[9*]n1cc(C#N)c([14*])n1', ['8', '9']], ['[4*]C[8*]', '[5*]N1C... |
OCC(Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -14.473699600000009,
"LogP": 6.838100000000007,
"Molecular Weight": 567.6930000000004,
"QED": 0.18860956441161317
} | C36H33N5O2 | ['[4*]C(C[8*])CO', '[16*]c1ccccc1', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[4*]C(C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']], ['[4*]C(C[8*])CO', '[16*]c1ccccc1'... |
CC(C)(C)C1CCc2c(C(=O)NNC(=O)CCCC(=O)O)csc2C1 | {
"ESOL (logS)": -7.186644600000001,
"LogP": 2.915000000000001,
"Molecular Weight": 366.48300000000006,
"QED": 0.6983193077576121
} | C18H26N2O4S | ['[8*]C(C)(C)C', '[15*]C1CCc2c([16*])csc2C1', '[6*]C(=O)NNC(=O)CCCC(=O)O'] | [['[6*]C(=O)NNC(=O)CCCC(=O)O', '[15*]C1CCc2c([16*])csc2C1', ['6', '16']], ['[8*]C(C)(C)C', '[15*]C1CCc2c([16*])csc2C1', ['8', '15']]] |
Cc1cccc(NC(=O)CCNC(=O)N2CCC(C)CC2C)n1 | {
"ESOL (logS)": -6.0498408,
"LogP": 2.5486200000000006,
"Molecular Weight": 318.42100000000005,
"QED": 0.8956950879812163
} | C17H26N4O2 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC(C)CC1C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC(C)CC1C', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']]] |
CCOc1ncccc1CNC(=O)NC(C)CO | {
"ESOL (logS)": -5.804461399999999,
"LogP": 0.6603000000000001,
"Molecular Weight": 253.302,
"QED": 0.6951603294633437
} | C12H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[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']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
CC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)COC4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C | {
"ESOL (logS)": -11.5751186,
"LogP": 2.233599999999999,
"Molecular Weight": 793.863,
"QED": 0.13961831579590644
} | C42H51NO14 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[15*][C@@H]1C2=C(C)[C@@H]([15*])C[C@@](O)([C@@H]([15*])[C@H]3[C@@](C)([C@@H](O)CC4OC[C@]43[15*])[C@H]1O)C2(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1C2=C(C)[C@@H]([15*])C[C@@](O)([C@@H]([15*])[C@H]3[C@@](C)([C@... |
Cc1cc(CCC(=O)N2CCCC2)nc(C2CCCN2)n1 | {
"ESOL (logS)": -5.3696966,
"LogP": 1.7645199999999999,
"Molecular Weight": 288.395,
"QED": 0.9170365803463361
} | C16H24N4O | ['[14*]c1cc(C)nc([14*])n1', '[1*]C(=O)CC[8*]', '[5*]N1CCCC1', '[13*]C1CCCN1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cc(C)nc([14*])n1', ['8', '14']], ['[13*]C1CCCN1', '[14*]c1cc(C)nc([14*])n1', ['13', '14']]] |
O=C1CCC(N2C(=O)c3cccc(Cl)c3C2=O)C(=O)N1 | {
"ESOL (logS)": -2.5315596,
"LogP": 0.7412000000000001,
"Molecular Weight": 292.678,
"QED": 0.7739568734466089
} | C13H9ClN2O4 | ['[15*]C1CCC(=O)NC1=O', '[10*]N1C(=O)c2cccc(Cl)c2C1=O'] | [['[10*]N1C(=O)c2cccc(Cl)c2C1=O', '[15*]C1CCC(=O)NC1=O', ['10', '15']]] |
Cc1nc(C(=O)NC(C)c2ccc(F)c(F)c2)cs1 | {
"ESOL (logS)": -5.575406600000001,
"LogP": 3.220720000000002,
"Molecular Weight": 282.31499999999994,
"QED": 0.9388222670250435
} | C13H12F2N2OS | ['[14*]c1csc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCNC(=O)CN(C)C | {
"ESOL (logS)": -11.707607000000003,
"LogP": 3.3470000000000013,
"Molecular Weight": 486.9350000000003,
"QED": 0.29768524501074106
} | C23H24ClFN6O3 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1cccc(Cl)c1F', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([... |
CC(C)c1nc2cc3c(cc2n1CCO)OCCO3 | {
"ESOL (logS)": -4.5019317999999995,
"LogP": 1.9231999999999998,
"Molecular Weight": 262.30899999999997,
"QED": 0.9178516570042025
} | C14H18N2O3 | ['[8*]C(C)C', '[9*]n1c([14*])nc2cc3c(cc21)OCCO3', '[8*]CCO'] | [['[8*]CCO', '[9*]n1c([14*])nc2cc3c(cc21)OCCO3', ['8', '9']], ['[8*]C(C)C', '[9*]n1c([14*])nc2cc3c(cc21)OCCO3', ['8', '14']]] |
C[C@@H](OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)NCC(F)(F)F | {
"ESOL (logS)": -6.900301600000001,
"LogP": 2.4720000000000004,
"Molecular Weight": 354.668,
"QED": 0.4973035724718532
} | C12H10ClF3N2O5 | ['[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[N+](=O)[O-]', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[N+](=O)[O-]', ['6', '16']]] |
C=C1CCC[C@@H](C)[C@@]1(C)CCc1ccoc1 | {
"ESOL (logS)": -6.242369000000002,
"LogP": 4.594700000000004,
"Molecular Weight": 218.33999999999997,
"QED": 0.6759651616421758
} | C15H22O | ['[15*][C@@]1(C)C(=C)CCC[C@H]1C', '[8*]CC[8*]', '[16*]c1ccoc1'] | [['[8*]CC[8*]', '[15*][C@@]1(C)C(=C)CCC[C@H]1C', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccoc1', ['8', '16']]] |
CCc1nc(C(C)NC(=O)CCSc2ccccn2)cs1 | {
"ESOL (logS)": -8.7969832,
"LogP": 3.4601000000000015,
"Molecular Weight": 321.471,
"QED": 0.7935514576600314
} | C15H19N3OS2 | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
Cc1cc2n(n1)CCC(=O)N2CC(=O)NCc1ccccc1C | {
"ESOL (logS)": -5.385127799999999,
"LogP": 1.5530399999999993,
"Molecular Weight": 312.37300000000005,
"QED": 0.9312754590909682
} | C17H20N4O2 | ['[1*]C(=O)CN1C(=O)CCn2nc(C)cc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)CN1C(=O)CCn2nc(C)cc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(NCC(=O)N1CCC(Oc2ccccc2)CC1)c1ccccc1 | {
"ESOL (logS)": -6.940555400000001,
"LogP": 2.4863999999999997,
"Molecular Weight": 338.4070000000001,
"QED": 0.9111215908192252
} | C20H22N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CS(=O)(=O)c1ccc2nnn(OCc3ccc(Br)cc3)c2c1 | {
"ESOL (logS)": -6.1763248,
"LogP": 2.2260999999999997,
"Molecular Weight": 382.23900000000003,
"QED": 0.6920039948683223
} | C14H12BrN3O3S | ['[3*]On1nnc2ccc(S(C)(=O)=O)cc21', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[3*]On1nnc2ccc(S(C)(=O)=O)cc21', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CN(CC1(CO)CCCC1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O | {
"ESOL (logS)": -5.864870800000001,
"LogP": 2.2079,
"Molecular Weight": 344.49900000000014,
"QED": 0.783829609269886
} | C21H32N2O2 | ['[5*]N(C)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O', '[4*]C[8*]', '[15*]C1([15*])CCCC1', '[8*]CO'] | [['[4*]C[8*]', '[5*]N(C)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CCCC1', ['8', '15']]] |
CCCCCCCCNC(=O)C1CC1c1ccccc1 | {
"ESOL (logS)": -10.751288000000002,
"LogP": 4.2668000000000035,
"Molecular Weight": 273.42,
"QED": 0.6689405405150224
} | C18H27NO | ['[4*]CCCCCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCC(O)c1nc2ccccc2n1CCc1ccccc1 | {
"ESOL (logS)": -7.359412200000002,
"LogP": 3.722400000000003,
"Molecular Weight": 280.371,
"QED": 0.7731503811385898
} | C18H20N2O | ['[8*]C(O)CC', '[9*]n1c([14*])nc2ccccc21', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C(O)CC', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)CC(C)NC(=O)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.8330526,
"LogP": 2.386800000000001,
"Molecular Weight": 289.253,
"QED": 0.8658569837941854
} | C13H14F3NO3 | ['[3*]OC', '[1*]C(=O)CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C | {
"ESOL (logS)": -7.245401000000003,
"LogP": 4.684600000000004,
"Molecular Weight": 413.5650000000001,
"QED": 0.6750254850053542
} | C27H31N3O | ['[5*]N1CCN(C)C(C)C1', '[5*]N1CCc2cc(O)ccc2C1c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[5*]N1CCN(C)C(C)C1', '[5*]N1CCc2cc(O)ccc2C1c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCc2cc(O)ccc2C1c1ccc([16*])cc1', '[16*]c1ccccc1', ['5', '16']]] |
CC(C)CCNC(=O)CCCn1c(=O)c2cccn2c2ccccc21 | {
"ESOL (logS)": -8.808442800000002,
"LogP": 3.1967000000000017,
"Molecular Weight": 339.439,
"QED": 0.7185605597966737
} | C20H25N3O2 | ['[4*]CCC(C)C', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1c(=O)c2cccn2c2ccccc21'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[9*]n1c(=O)c2cccn2c2ccccc21', ['8', '9']]] |
CC1(C)CCN1C(=O)c1cc(Cl)c2c(c1)OCCCO2 | {
"ESOL (logS)": -4.1850032000000015,
"LogP": 3.1258000000000017,
"Molecular Weight": 295.7660000000001,
"QED": 0.7988480058749982
} | C15H18ClNO3 | ['[5*]N1CCC1(C)C', '[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC1(C)C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCCO2', ['6', '16']]] |
O=S(=O)(Nc1ccccc1-c1ccc(CNc2nc(C(F)(F)F)nc3c2CCCC3)cc1)C(F)(F)F | {
"ESOL (logS)": -10.833386800000003,
"LogP": 5.914800000000003,
"Molecular Weight": 530.4940000000003,
"QED": 0.38713068570338943
} | C23H20F6N4O2S | ['[12*]S(=O)(=O)C(F)(F)F', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)CCCC2', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)CCCC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1nc([14*])c2c(n1)CCCC2', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ... |
Cc1cc(C)cc(NC(=O)c2cc(F)ccc2N)c1 | {
"ESOL (logS)": -4.7219704,
"LogP": 3.2770400000000004,
"Molecular Weight": 258.296,
"QED": 0.8120976122115926
} | C15H15FN2O | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1N', ['6', '16']]] |
CSc1ccc(-c2nc(CSCC(=O)N3CCOCC3)c(C)o2)cc1 | {
"ESOL (logS)": -8.413087400000002,
"LogP": 3.4639200000000026,
"Molecular Weight": 378.5190000000002,
"QED": 0.7176995260091545
} | C18H22N2O3S2 | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c(C)o1', '[4*]C[8*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nnc(SC(C)C(=O)Nc2nccs2)n1-c1ccccc1 | {
"ESOL (logS)": -7.139266200000002,
"LogP": 3.1515200000000014,
"Molecular Weight": 345.4530000000001,
"QED": 0.7192507172471652
} | C15H15N5OS2 | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
Cc1ccc2ncc(C(=O)Nc3cnc(C(C)(C)C)nc3)n2c1 | {
"ESOL (logS)": -4.7211002,
"LogP": 2.982520000000001,
"Molecular Weight": 309.373,
"QED": 0.7896299954097533
} | C17H19N5O | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1ncc([16*])cn1', ['8', '14']]] |
COC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1 | {
"ESOL (logS)": -7.293137600000001,
"LogP": 5.454820000000003,
"Molecular Weight": 332.3550000000001,
"QED": 0.46778736092438755
} | C21H16O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2occ([16*])c2c1', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ccc(C)o1', '[16*]c1ccc2occ([16*])c2c1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc2occ([16*])c2c1', ['16', '16']]] |
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