smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(C)C(=O)Nc1cccc(N(C)C)c1 | {
"ESOL (logS)": -3.5701604,
"LogP": 1.8461,
"Molecular Weight": 207.277,
"QED": 0.8029042688746711
} | C11H17N3O | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CNC(=O)C(Cc1ccccc1)Sc1ncc(CO)n1C | {
"ESOL (logS)": -6.569432599999999,
"LogP": 1.3617999999999997,
"Molecular Weight": 305.4030000000001,
"QED": 0.7909604695017577
} | C15H19N3O2S | ['[5*]NC', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[11*]S[11*]', '[14*]c1cnc([14*])n1C', '[8*]CO'] | [['[1*]C(=O)C([4*])C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CO', '[14*]c1cnc([14*])n1C', ['8', '14']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1cnc([14*])n1C', ['11', '14']]] |
Cc1ccc(Nc2nc3cc(Nc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)ccc3o2)cc1 | {
"ESOL (logS)": -11.663641400000003,
"LogP": 5.701620000000004,
"Molecular Weight": 500.5840000000003,
"QED": 0.24609061190412493
} | C26H24N6O3S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]CS(C)(=O)=O'] | [['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], [... |
COC(=O)Nc1nc2c(s1)CN(C(=O)C1CC1)CC2 | {
"ESOL (logS)": -3.6864324,
"LogP": 1.6160999999999999,
"Molecular Weight": 281.33700000000005,
"QED": 0.8937689725992449
} | C12H15N3O3S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCc2nc([14*])sc2C1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])sc2C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])sc2C1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CCN(CC(C)(C)O)C(=O)NC(C)Cc1ccsc1 | {
"ESOL (logS)": -7.27678,
"LogP": 2.4815000000000005,
"Molecular Weight": 284.425,
"QED": 0.8429690701699554
} | C14H24N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)(C)O', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1ccsc1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)(C)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC(C)Cn1ncc(C(=O)NC2(C#N)CC2)c1C(F)F | {
"ESOL (logS)": -6.3857112,
"LogP": 2.2626800000000005,
"Molecular Weight": 282.294,
"QED": 0.900107370152721
} | C13H16F2N4O | ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1(C#N)CC1', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[8*]C(F)F', '[9*]n1ncc([16*])c1[14*]', ['8', '14']]] |
N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCC3)c2n1 | {
"ESOL (logS)": -8.768568400000003,
"LogP": 5.127480000000004,
"Molecular Weight": 364.8800000000002,
"QED": 0.6303392936777094
} | C21H21ClN4 | ['[9*]n1c([14*])cc2cnc(C#N)nc21', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[8*]CC[8*]', '[15*]C1CCCC1'] | [['[8*]CC[8*]', '[9*]n1c([14*])cc2cnc(C#N)nc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])cc2cnc(C#N)nc21', ['8', '14']], ['[8*]CC[8*]', '[15*]C1CCCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F | {
"ESOL (logS)": -10.3205428,
"LogP": 2.066999999999999,
"Molecular Weight": 491.34400000000016,
"QED": 0.21427464493009252
} | C20H15F6N3O5 | ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(F)c(F)c(F)c(F)c1F'] | [['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=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']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['5', '16']], ['[1*]C... |
CCN(C(=O)C(C)N1CCN(C(C)=O)CC1)c1ccccc1 | {
"ESOL (logS)": -5.4861401999999995,
"LogP": 1.5920999999999996,
"Molecular Weight": 303.40599999999995,
"QED": 0.8483049442401895
} | C17H25N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccc(CCNc2ncnc3ccccc23)cc1 | {
"ESOL (logS)": -7.016516600000001,
"LogP": 3.293000000000001,
"Molecular Weight": 279.343,
"QED": 0.7781945602519817
} | C17H17N3O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1ncnc2ccccc12'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccccc12', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)Nc1ccc([C@@]2(O)C[N+](C)(C)CCO2)cc1.[Br-] | {
"ESOL (logS)": -1.8079104000000012,
"LogP": -2.099299999999997,
"Molecular Weight": 345.2369999999999,
"QED": 0.6042227685285143
} | C14H21BrN2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[13*][C@@]1(O)C[N+](C)(C)CCO1', '[Br-]'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[13*][C@@]1(O)C[N+](C)(C)CCO1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCS(=O)(=O)N1CCN(C(=O)CCC(C)C)CC1 | {
"ESOL (logS)": -5.633087400000001,
"LogP": 0.9164999999999996,
"Molecular Weight": 276.40200000000004,
"QED": 0.7499481940478377
} | C12H24N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC(C)C'] | [['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']]] |
O=C(CN1CCOCC1)Nc1nnc(CCSCCc2nnc(NC(=O)CN3CCOCC3)s2)s1 | {
"ESOL (logS)": -11.377942600000003,
"LogP": 0.449400000000002,
"Molecular Weight": 542.7130000000004,
"QED": 0.3620288623785529
} | C20H30N8O4S3 | ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[4*]CC[8*]', '[11*]S[11*]', '[4*]CC[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '1... |
Cc1cncc(-c2ccc3cnn(-c4cccc(N5CCCNCC5)n4)c3c2)n1 | {
"ESOL (logS)": -5.8028856000000015,
"LogP": 2.985620000000001,
"Molecular Weight": 385.47500000000025,
"QED": 0.5845757218826632
} | C22H23N7 | ['[14*]c1cncc(C)n1', '[9*]n1ncc2ccc([16*])cc21', '[14*]c1cccc([14*])n1', '[5*]N1CCCNCC1'] | [['[5*]N1CCCNCC1', '[14*]c1cccc([14*])n1', ['5', '14']], ['[9*]n1ncc2ccc([16*])cc21', '[14*]c1cccc([14*])n1', ['9', '14']], ['[14*]c1cncc(C)n1', '[9*]n1ncc2ccc([16*])cc21', ['14', '16']]] |
CCCNC(=O)Cn1c(=O)n(CC)c(=O)c2sccc21 | {
"ESOL (logS)": -5.3948608,
"LogP": 0.770799999999999,
"Molecular Weight": 295.364,
"QED": 0.8852733542042007
} | C13H17N3O3S | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', '[8*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']], ['[8*]CC', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']]] |
CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4(C)CCN(C(=O)C(C)O)CC4)s3)cc21 | {
"ESOL (logS)": -7.348117000000002,
"LogP": 2.5600000000000005,
"Molecular Weight": 460.5350000000003,
"QED": 0.605081214411511
} | C21H25FN6O3S | ['[8*]CC', '[9*]n1ncc2c(F)cc([16*])cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[5*]N1CCC([15*])(C)CC1', '[1*]C(=O)C(C)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)O', '[5*]N1CCC([15*])(C)CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ncc2c(F)cc([16*])cc21', ['6', '16']], ['[8*]CC', '[9*]n1ncc2c(F)cc([16*])cc21', ['8', '9']], ['[14*]c1nnc([14*])s1', '[5*]N1CCC([15*])(C)CC1'... |
O=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1cccs1 | {
"ESOL (logS)": -6.4705082,
"LogP": 4.204900000000001,
"Molecular Weight": 337.326,
"QED": 0.7783141523755674
} | C15H10F3N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccc([14*])n1', '[8*]C(F)(F)F', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]C(F)(F)F', '[9*]n1ccc([14*])n1', ['8', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(Nc1ccnn1C1CCCCC1)c1ccccc1 | {
"ESOL (logS)": -5.759535600000001,
"LogP": 3.6406000000000027,
"Molecular Weight": 269.34799999999996,
"QED": 0.9242926065213403
} | C16H19N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1nccc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
CCc1ocnc1C(=O)N1C[C@@H](NC(C)=O)[C@H](c2ccc(OC)cc2)C1 | {
"ESOL (logS)": -6.6135790000000005,
"LogP": 1.9898999999999998,
"Molecular Weight": 357.4100000000001,
"QED": 0.8845471574387574
} | C19H23N3O4 | ['[8*]CC', '[14*]c1ncoc1[14*]', '[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[8*]CC', '[14*]c1ncoc1[14*]', ['8', '14... |
COc1cc(NC(C)CCCNC(=O)Nc2cccc(O)c2)c2ncccc2c1 | {
"ESOL (logS)": -10.353064000000002,
"LogP": 4.351300000000003,
"Molecular Weight": 394.4750000000001,
"QED": 0.42611978962371905
} | C22H26N4O3 | ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', '[5*]N[5*]', '[4*]CCCC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', ['3', '16']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncccc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc... |
NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1 | {
"ESOL (logS)": -8.549035,
"LogP": 1.3643999999999992,
"Molecular Weight": 526.3650000000002,
"QED": 0.5186068117415255
} | C20H20BrN3O7S | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Br', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1Br', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=... |
Nc1ccc2c(=O)c3ccc(N)cc3n(-c3ccccc3)c2c1 | {
"ESOL (logS)": -4.136592800000001,
"LogP": 3.308300000000001,
"Molecular Weight": 301.34900000000005,
"QED": 0.41823729690282563
} | C19H15N3O | ['[9*]n1c2cc(N)ccc2c(=O)c2ccc(N)cc21', '[16*]c1ccccc1'] | [['[9*]n1c2cc(N)ccc2c(=O)c2ccc(N)cc21', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)NCCCC(=O)c1ccc(C(=O)NCC(=O)Nc2ccc(CCOP(=O)(O)C[C@@H](CCC(=O)O)C(=O)O)cc2)cc1 | {
"ESOL (logS)": -33.049435599999995,
"LogP": 0.972300000000002,
"Molecular Weight": 1150.1429999999998,
"QED": 0.014740880427300528
} | C50H72N9O20P | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN(O)C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN(O)C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN(O)C(C)=O', '[5*]N[5*]', '[4*]CCCC([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN(O)C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN(O)C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN(O)C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '... |
COc1ccc(NC(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1 | {
"ESOL (logS)": -9.311390400000004,
"LogP": 5.802400000000003,
"Molecular Weight": 426.43200000000013,
"QED": 0.3680431136229825
} | C24H18N4O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[14*]c1ccco1', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['5', '16']], ['[14*]c1nc2ccc([16*])cc2nc1[14*]', '[14*]c1ccco1', ['14', '14']], ... |
CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccccc1 | {
"ESOL (logS)": -20.070107200000006,
"LogP": 7.3828000000000085,
"Molecular Weight": 385.636,
"QED": 0.2071267694914434
} | C26H43NO | ['[7*]=CCCCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', ['7', '7']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1 | {
"ESOL (logS)": -6.458146600000002,
"LogP": 3.2466000000000017,
"Molecular Weight": 313.35300000000007,
"QED": 0.9411753627734952
} | C18H19NO4 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCC1CN(CC2CC2)C(=O)C2CCN(c3ncccn3)CCC12 | {
"ESOL (logS)": -6.4947658,
"LogP": 1.8239999999999994,
"Molecular Weight": 344.45900000000006,
"QED": 0.8154690421056072
} | C19H28N4O2 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC2C(=O)N([10*])CC([15*])C2CC1', '[8*]C[8*]', '[15*]C1CC1', '[14*]c1ncccn1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC2C(=O)N([10*])CC([15*])C2CC1', '[14*]c1ncccn1', ['5', '14']], ['[8*]C[8*]', '[5*]N1CCC2C(=O)N([10*])CC([15*])C2CC1', ['8', '10']], ['[4*]C[8*]', '[5*]N1CCC2C(=O)N([10*])CC([15*])C2CC1', ['8', '15']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@H]1CCOB1O | {
"ESOL (logS)": -8.7103988,
"LogP": 2.2557000000000005,
"Molecular Weight": 602.4690000000003,
"QED": 0.42067327631295115
} | C29H40BFN4O8 | ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CCCC1', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1Cc2cccc(F)c2C1', '[1*]C([6*])=O', '[5*]N[C@H]1CCOB1O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2cccc(F)c2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[C@H]1CCOB1O', ['1', '5']]... |
O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccccc1 | {
"ESOL (logS)": -5.649085200000002,
"LogP": 4.212500000000003,
"Molecular Weight": 323.42099999999994,
"QED": 0.7186848500488597
} | C18H17N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCCCC3', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCCCC3', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1nnc(CN2CCCc3cc(C(C)C)ccc32)n1C | {
"ESOL (logS)": -5.575147000000001,
"LogP": 3.199720000000002,
"Molecular Weight": 284.40700000000004,
"QED": 0.8676939865930381
} | C17H24N4 | ['[14*]c1nnc(C)n1C', '[4*]C[8*]', '[5*]N1CCCc2cc([16*])ccc21', '[8*]C(C)C'] | [['[4*]C[8*]', '[5*]N1CCCc2cc([16*])ccc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc(C)n1C', ['8', '14']], ['[8*]C(C)C', '[5*]N1CCCc2cc([16*])ccc21', ['8', '16']]] |
NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)nc1)C(N)=O | {
"ESOL (logS)": -9.876982800000004,
"LogP": 0.1040000000000027,
"Molecular Weight": 412.4940000000002,
"QED": 0.32828462029280464
} | C21H28N6O3 | ['[4*][C@@H](CCCCN)C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(N)nc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCCCN)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(N)nc1', ['6', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', ['8', '... |
Cn1c(-c2ccc(O)cc2)nnc1C1COCCN1 | {
"ESOL (logS)": -2.9404593999999995,
"LogP": 0.8485999999999998,
"Molecular Weight": 260.2969999999999,
"QED": 0.8371893112417693
} | C13H16N4O2 | ['[14*]c1nnc([14*])n1C', '[16*]c1ccc(O)cc1', '[13*]C1COCCN1'] | [['[13*]C1COCCN1', '[14*]c1nnc([14*])n1C', ['13', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CCSc1ccc(NC(=O)NCC(=O)NCC(F)(F)F)cn1 | {
"ESOL (logS)": -7.159269799999999,
"LogP": 1.9935999999999996,
"Molecular Weight": 336.33899999999994,
"QED": 0.6939808336369978
} | C12H15F3N4O2S | ['[4*]CC', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[11... |
C=CCn1c(SCC(=O)NCCC)nc2ncccc2c1=O | {
"ESOL (logS)": -7.5374464,
"LogP": 1.5957999999999999,
"Molecular Weight": 318.40200000000004,
"QED": 0.47652130319878405
} | C15H18N4O2S | ['[8*]CC=C', '[9*]n1c([14*])nc2ncccc2c1=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nc2ncccc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ncccc2c1=O', ['11', '14']]] |
Cc1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccc(N)cc2)cc1 | {
"ESOL (logS)": -6.771956200000002,
"LogP": 3.3348200000000014,
"Molecular Weight": 344.35800000000006,
"QED": 0.8654934388264883
} | C15H15F3N2O2S | ['[16*]c1ccc(C)cc1', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[12*]S(=O)(=O)c1ccc(N)cc1'] | [['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
CCNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | {
"ESOL (logS)": -15.230658200000006,
"LogP": 6.700100000000006,
"Molecular Weight": 595.0960000000002,
"QED": 0.17395356036336135
} | C30H28ClFN4O4S | ['[4*]CC', '[5*]N[5*]', '[4*]C([8*])CS(C)(=O)=O', '[14*]c1ccc([14*])o1', '[14*]c1ncnc2ccc([16*])cc12', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CS(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[4*]C([8*])CS(C)(... |
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCCOC)nc2N1C1CCCC1 | {
"ESOL (logS)": -12.693131400000004,
"LogP": 4.421800000000004,
"Molecular Weight": 536.6770000000004,
"QED": 0.4297402231986268
} | C29H40N6O4 | ['[8*]CC', '[5*]N1c2nc([14*])ncc2N(C)C(=O)[C@H]1[13*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[5*]N1c2nc([14*])ncc2N(C)C(=O)[C@H]1[13*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*... |
CCCc1noc(CCCC(=O)N2CCn3c(nnc3C(C)C)C2)n1 | {
"ESOL (logS)": -8.03022,
"LogP": 2.1021,
"Molecular Weight": 346.43500000000006,
"QED": 0.7624834673930451
} | C17H26N6O2 | ['[8*]CCC', '[14*]c1noc([14*])n1', '[1*]C(=O)CCC[8*]', '[5*]N1CCn2c([14*])nnc2C1', '[8*]C(C)C'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCn2c([14*])nnc2C1', ['1', '5']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']]] |
CCN1CCOCC12CCN(C(=O)c1cncn1C)CC2 | {
"ESOL (logS)": -3.2733846,
"LogP": 0.7469999999999992,
"Molecular Weight": 292.3830000000001,
"QED": 0.8068791498429191
} | C15H24N4O2 | ['[4*]CC', '[5*]N1CCC2(CC1)COCCN2[5*]', '[1*]C([6*])=O', '[14*]c1cncn1C'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)COCCN2[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCC2(CC1)COCCN2[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cncn1C', ['6', '14']]] |
O=C1CN(C(=O)NCc2ccc3c(c2)OCO3)CCN1 | {
"ESOL (logS)": -2.678857,
"LogP": 0.056699999999999806,
"Molecular Weight": 277.28,
"QED": 0.8006563957312599
} | C13H15N3O4 | ['[5*]N1CCNC(=O)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCC(=O)[O-] | {
"ESOL (logS)": -7.670838800000001,
"LogP": 2.1711,
"Molecular Weight": 411.4590000000003,
"QED": 0.6666403683740872
} | C21H19N2O5S- | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3', '[3*]O[3*]', '[4*]CC(=O)[O-]'] | [['[3*]O[3*]', '[4*]CC(=O)[O-]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3', ['7', '7']]] |
Cc1cc(C)cc(C(C)(C)CN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc2ccccc2)c1 | {
"ESOL (logS)": -14.358923800000003,
"LogP": 2.6682400000000017,
"Molecular Weight": 495.4730000000003,
"QED": 0.2376628876291764
} | C28H42BN3O4 | ['[16*]c1cc(C)cc(C)c1', '[4*]CC([8*])(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(CCCCN)B(O)O', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(CCCCN)B(O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[16*]c1cc(C)cc(C)c1', ['8', '16']], ['[1*]C(=O)C... |
CC(Oc1ccc(N)cc1F)C(=O)N1CCOCC1 | {
"ESOL (logS)": -4.044805599999999,
"LogP": 1.0340000000000003,
"Molecular Weight": 268.28799999999995,
"QED": 0.8316905722926573
} | C13H17FN2O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(N)cc1F', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(N)cc1F', ['3', '16']]] |
O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -6.042429,
"LogP": 3.7685000000000013,
"Molecular Weight": 323.27,
"QED": 0.5947502662941541
} | C16H12F3NO3 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O | {
"ESOL (logS)": -12.1677212,
"LogP": 0.6790000000000007,
"Molecular Weight": 495.4760000000002,
"QED": 0.22885853272789933
} | C20H31F2N3O9 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[4*][C@@H](CC(F)F)C(=O)C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C... |
COc1cc(NC(=O)CN2C(C)COCC2C)c(OC)cc1Cl | {
"ESOL (logS)": -6.7845896,
"LogP": 2.4049000000000005,
"Molecular Weight": 342.823,
"QED": 0.8900456829090967
} | C16H23ClN2O4 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']]] |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O | {
"ESOL (logS)": -40.309113700000005,
"LogP": -2.4242299999999792,
"Molecular Weight": 1427.8029999999992,
"QED": 0.018333093721861465
} | C68H118N18O15 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[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*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*]... | [['[1*]C(=O)C[4*]', '[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*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], [... |
NC(=O)n1cc(NC(=O)N2C[C@H](F)[C@@H](N)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 | {
"ESOL (logS)": -6.861422600000001,
"LogP": 2.5585000000000013,
"Molecular Weight": 490.89800000000014,
"QED": 0.4465914961106214
} | C22H21ClF2N6O3 | ['[16*]c1cn(C(N)=O)c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1C[C@H](F)[C@@H](N)[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H](F)[C@@H](N)[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn(C(N)=O)c2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1C[C@H](F)[C@@H](N)[C@H]1[13*]', ['6', ... |
O=C(CO)N1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1 | {
"ESOL (logS)": -5.087890000000001,
"LogP": 0.7473000000000001,
"Molecular Weight": 346.30500000000006,
"QED": 0.8734290415936108
} | C15H17F3N2O4 | ['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc2[nH]c(CN3CCc4ccccc43)c(CCNC(C)=O)c2c1 | {
"ESOL (logS)": -8.356672200000002,
"LogP": 3.4178000000000015,
"Molecular Weight": 363.4610000000001,
"QED": 0.7055318620711964
} | C22H25N3O2 | ['[3*]OC', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', '[4*]C[8*]', '[5*]N1CCc2ccccc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['8', '14']], ['[4*]CC[8*]', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['8', '16'... |
OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O | {
"ESOL (logS)": -7.262095,
"LogP": 1.9714999999999994,
"Molecular Weight": 527.7500000000001,
"QED": 0.29614147229818844
} | C19H19ClIN5O3 | ['[8*]CO', '[15*][C@H]1[C@H](O)[C@H](O)[C@]2([15*])C[C@H]12', '[9*]n1cnc2c([14*])nc(Cl)nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(I)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc(Cl)nc21', ['5', '14']], ['[8*]CO', '[15*][C@H]1[C@H](O)[C@H](O)[C@]2([15*])C[C@H]12', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc(I)c1', ['8', '16']], ['[9*]n1cnc2c([14*])nc(Cl)nc21', '[15*][C@H]1[C@H](O)[C@H](O)[C@]2([15*])C[C@H]12', ['9', '15']... |
NC(=O)COC(=O)C1(c2cccc(F)c2)CCOCC1 | {
"ESOL (logS)": -4.7824666,
"LogP": 0.9024000000000001,
"Molecular Weight": 281.283,
"QED": 0.8317269373037927
} | C14H16FNO4 | ['[4*]CC(N)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1cccc(F)c1', ['15', '16']]] |
Cc1nc(NC(=O)NCCOc2ncc(Cl)cc2Cl)oc1C | {
"ESOL (logS)": -7.2302094000000015,
"LogP": 3.193740000000002,
"Molecular Weight": 345.18600000000004,
"QED": 0.8126191993827315
} | C13H14Cl2N4O3 | ['[14*]c1nc(C)c(C)o1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncc(Cl)cc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc(Cl)cc1Cl', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)o1', ['5', '14']]] |
CN(CCc1ccccc1)Cc1nc(-c2cc(Cl)ccc2OC(F)F)c(NC(=O)c2cnn3cccnc23)s1 | {
"ESOL (logS)": -13.975701400000004,
"LogP": 6.034400000000004,
"Molecular Weight": 569.037,
"QED": 0.22124274880340833
} | C27H23ClF2N6O2S | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[4*]C[8*]', '[14*]c... |
O=C(COc1cccc2c1CCC2=O)Nc1ccccc1F | {
"ESOL (logS)": -6.264089200000001,
"LogP": 2.972100000000001,
"Molecular Weight": 299.301,
"QED": 0.9439857168486389
} | C17H14FNO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2c1CCC2=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1CCC2=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
Cc1cccc(NC(=O)NCc2cc(C)nc(N3CCOCC3)n2)c1 | {
"ESOL (logS)": -5.873369200000001,
"LogP": 2.2517400000000007,
"Molecular Weight": 341.41500000000013,
"QED": 0.8915931223227991
} | C18H23N5O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(C)nc([14*])n1', '[5*]N1CCOCC1'] | [['[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*]N1CCOCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(C)nc([14*])n1', ['8', '14']]] |
COCCN(CC1CC=CCC1)CC(F)(F)F | {
"ESOL (logS)": -7.5036524,
"LogP": 2.8534000000000015,
"Molecular Weight": 251.29199999999992,
"QED": 0.6730030405774904
} | C12H20F3NO | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC=CCC1', '[4*]CC(F)(F)F'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC=CCC1', ['8', '15']]] |
N=C(NN=Cc1ccc(-c2cn3ccccc3n2)cc1)N1CCCC1 | {
"ESOL (logS)": -5.586831300000001,
"LogP": 2.955370000000001,
"Molecular Weight": 332.4110000000002,
"QED": 0.4400704156314123
} | C19H20N6 | ['[16*]c1ccc(C=NNC(=N)N2CCCC2)cc1', '[14*]c1cn2ccccc2n1'] | [['[14*]c1cn2ccccc2n1', '[16*]c1ccc(C=NNC(=N)N2CCCC2)cc1', ['14', '16']]] |
CCCCS(=O)(=O)NCC(=O)Nc1cccc(F)c1 | {
"ESOL (logS)": -7.412463799999999,
"LogP": 1.4836999999999998,
"Molecular Weight": 288.344,
"QED": 0.7977839733577222
} | C12H17FN2O3S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[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*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
Cc1ccc(NC(=O)NCc2ncc[nH]2)cc1NC(=O)C(C)(C)C | {
"ESOL (logS)": -6.285689400000001,
"LogP": 3.024420000000001,
"Molecular Weight": 329.40400000000017,
"QED": 0.6935854741799272
} | C17H23N5O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc[nH]1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncc[nH]1', ... |
CNC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1 | {
"ESOL (logS)": -4.6237328,
"LogP": 1.6567,
"Molecular Weight": 298.389,
"QED": 0.9368157275049324
} | C12H14N2O3S2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2s1', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[14*]c1cc2cc([16*])ccc2s1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2s1', ['6', '14']]] |
O=[N+]([O-])c1cc2c(c3nonc13)OCCCCO2 | {
"ESOL (logS)": -2.735339599999999,
"LogP": 1.6823999999999995,
"Molecular Weight": 251.19799999999992,
"QED": 0.5608770188615696
} | C10H9N3O5 | ['O=[N+]([O-])c1cc2c(c3nonc13)OCCCCO2'] | [] |
Cc1nnc(SCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)s1 | {
"ESOL (logS)": -6.048626200000001,
"LogP": 2.5224200000000003,
"Molecular Weight": 363.4680000000002,
"QED": 0.833506377584282
} | C15H17N5O2S2 | ['[14*]c1nnc(C)s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncc2c(n1)CC(C)(C)CC2=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)CC(C)(C)CC2=O', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
CCCOCCO[C@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 | {
"ESOL (logS)": -5.3130114000000015,
"LogP": -1.287299999999997,
"Molecular Weight": 231.29199999999994,
"QED": 0.552464638942687
} | C11H21NO4 | ['[4*]CCC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[15*][C@H]1CC[C@]([15*])([NH3+])C1', '[6*]C(=O)[O-]'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]([15*])([NH3+])C1', ['3', '15']], ['[6*]C(=O)[O-]', '[15*][C@H]1CC[C@]([15*])([NH3+])C1', ['6', '15']]] |
Cc1cc(C)c(C#N)c(SCC(=O)NC2CCCCC2)n1 | {
"ESOL (logS)": -6.311277800000002,
"LogP": 3.1111200000000014,
"Molecular Weight": 303.4310000000001,
"QED": 0.8679633938076328
} | C16H21N3OS | ['[14*]c1nc(C)cc(C)c1C#N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[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*]', '[15*]C1CCCCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)c1C#N', ['11', '14']]] |
COc1nccc2[nH]nc(-c3ccnc(N4C[C@H](C)O[C@H](C)C4)c3)c12 | {
"ESOL (logS)": -5.366796800000001,
"LogP": 2.642100000000001,
"Molecular Weight": 339.3990000000001,
"QED": 0.7904541695695912
} | C18H21N5O2 | ['[3*]OC', '[14*]c1nccc2[nH]nc([14*])c12', '[14*]c1cc([16*])ccn1', '[5*]N1C[C@@H](C)O[C@@H](C)C1'] | [['[3*]OC', '[14*]c1nccc2[nH]nc([14*])c12', ['3', '14']], ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[14*]c1nccc2[nH]nc([14*])c12', '[14*]c1cc([16*])ccn1', ['14', '16']]] |
c1ccc(Nc2ccnc(Nc3ccccc3)n2)cc1 | {
"ESOL (logS)": -6.527553200000002,
"LogP": 3.9638000000000018,
"Molecular Weight": 262.31600000000003,
"QED": 0.74676063615185
} | C16H14N4 | ['[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cc([N+](=O)[O-])ccc3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O | {
"ESOL (logS)": -9.101330600000004,
"LogP": 3.8398000000000025,
"Molecular Weight": 536.4930000000004,
"QED": 0.18180963562188932
} | C27H24N2O10 | ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', '[16*]c1cc([N+](=O)[O-])ccc1O', '[3*]OC'] | [['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['3', '16']], ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['3', '16']], ['[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', '[16*]c1cc([N... |
C=CCN(CC=C)C(=O)c1cc2cc(F)ccc2[nH]1 | {
"ESOL (logS)": -6.9757912000000015,
"LogP": 3.1212000000000018,
"Molecular Weight": 258.29599999999994,
"QED": 0.8217360052771494
} | C15H15FN2O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C([6*])=O', '[14*]c1cc2cc(F)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(F)ccc2[nH]1', ['6', '14']]] |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccc(I)cc1 | {
"ESOL (logS)": -20.337941200000003,
"LogP": 7.763400000000007,
"Molecular Weight": 509.516,
"QED": 0.12979214681626347
} | C26H40INO | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[1*]C(=O)CCCCCCCC=[7*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(I)cc1'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCCCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[1*]C(=O)CCCCCCCC=[7*]', ['7', '7']], ['[4*]CC[8*]', '[16*]c1ccc(I)cc1', ['8', '16']]] |
CCc1ccc(C(=O)N2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1 | {
"ESOL (logS)": -7.595962000000003,
"LogP": 3.2570000000000023,
"Molecular Weight": 376.4600000000001,
"QED": 0.6839571119970884
} | C22H24N4O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCS(=O)(=O)NCC(O)c1ccc(C(C)C)cc1 | {
"ESOL (logS)": -6.7556693999999995,
"LogP": 1.7827,
"Molecular Weight": 271.382,
"QED": 0.8285769069956098
} | C13H21NO3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCn1cc(C(=O)CN2C(=O)COc3ccccc32)c2ccccc21 | {
"ESOL (logS)": -6.668910000000001,
"LogP": 3.2695000000000016,
"Molecular Weight": 334.37500000000006,
"QED": 0.6882144054522087
} | C20H18N2O3 | ['[8*]CC', '[9*]n1cc([16*])c2ccccc21', '[6*]C(=O)CN1C(=O)COc2ccccc21'] | [['[6*]C(=O)CN1C(=O)COc2ccccc21', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](O)CC3)c2=O)cn1 | {
"ESOL (logS)": -5.1689968,
"LogP": 2.22872,
"Molecular Weight": 381.43600000000015,
"QED": 0.7143996857259416
} | C20H23N5O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[9*]n1c(=O)c([16*])cc2c(C)nc(N)nc21', '[15*][C@H]1CC[C@H](O)CC1'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[9*]n1c(=O)c([16*])cc2c(C)nc(N)nc21', '[15*][C@H]1CC[C@H](O)CC1', ['9', '15']], ['[14*]c1ccc([16*])cn1', '[9*]n1c(=O)c([16*])cc2c(C)nc(N)nc21', ['16', '16']]] |
CC(C)(C)c1cc(C(=O)Nc2c(Cl)cccc2Cl)ccn1 | {
"ESOL (logS)": -6.237048600000001,
"LogP": 4.938200000000003,
"Molecular Weight": 323.223,
"QED": 0.8504933606869943
} | C16H16Cl2N2O | ['[8*]C(C)(C)C', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1cc([16*])ccn1', ['8', '14']]] |
Nc1nc(-c2cc(NC3CCCC3)nc3[nH]ccc23)c2nc[nH]c2n1 | {
"ESOL (logS)": -5.2579264,
"LogP": 2.8329000000000004,
"Molecular Weight": 334.387,
"QED": 0.45694858833172264
} | C17H18N8 | ['[14*]c1nc(N)nc2[nH]cnc12', '[14*]c1cc([16*])c2cc[nH]c2n1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[14*]c1cc([16*])c2cc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[14*]c1nc(N)nc2[nH]cnc12', '[14*]c1cc([16*])c2cc[nH]c2n1', ['14', '16']]] |
O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)Nc3ccccc3)c2)c(Br)c1 | {
"ESOL (logS)": -10.570205200000002,
"LogP": 5.588900000000003,
"Molecular Weight": 521.1610000000002,
"QED": 0.39349505961467357
} | C21H15Br2NO5 | ['[8*]CC(=O)O', '[16*]c1cc(Br)c([16*])c(Br)c1', '[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc(Br)c([16*])c(Br)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]CC(=O)O', '[16*]c1cc(Br)c([16*])c(Br)c1', ['8', '1... |
CCOC(=O)CNC(=O)NC(=N)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -3.3816319,
"LogP": 0.3081700000000005,
"Molecular Weight": 288.30400000000003,
"QED": 0.33714882496930987
} | C11H20N4O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC(=N)N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC(=N)N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC(=N)N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]... |
COC(=O)C(C)CCC[C@]1(C)COC(CO)CO1 | {
"ESOL (logS)": -6.211332,
"LogP": 1.1321999999999999,
"Molecular Weight": 260.33,
"QED": 0.7252821525318451
} | C13H24O5 | ['[3*]OC', '[1*]C(=O)C(C)CCC[8*]', '[13*]C1CO[C@@]([13*])(C)CO1', '[8*]CO'] | [['[1*]C(=O)C(C)CCC[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)CCC[8*]', '[13*]C1CO[C@@]([13*])(C)CO1', ['8', '13']], ['[8*]CO', '[13*]C1CO[C@@]([13*])(C)CO1', ['8', '13']]] |
COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(-c3ccccc3)nn2)cc1 | {
"ESOL (logS)": -9.200208800000004,
"LogP": 5.507900000000006,
"Molecular Weight": 406.4890000000001,
"QED": 0.43860967579044036
} | C26H22N4O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1CC(c2ccccc2)=NN1c1ccc([14*])nn1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1CC(c2ccccc2)=NN1c1ccc([14*])nn1', '[16*]c1ccc([16*])cc1', ['13', '16']], ['[13*]C1CC(c2ccccc2)=NN1c1ccc([14*])nn1', '[16*]c1ccccc1', ['14', '16']]] |
CC1(C)C=Cc2c(I)cc3oc(=O)cc(-c4ccccc4)c3c2O1 | {
"ESOL (logS)": -6.3562382000000035,
"LogP": 5.248800000000004,
"Molecular Weight": 430.2410000000002,
"QED": 0.3913090299314704
} | C20H15IO3 | ['[16*]c1cc(=O)oc2cc(I)c3c(c12)OC(C)(C)C=C3', '[16*]c1ccccc1'] | [['[16*]c1cc(=O)oc2cc(I)c3c(c12)OC(C)(C)C=C3', '[16*]c1ccccc1', ['16', '16']]] |
C[C@@H]1CC[C@H]2[C@H](Cc3cccc(F)c3)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 | {
"ESOL (logS)": -5.690612800000004,
"LogP": 3.756800000000003,
"Molecular Weight": 376.4240000000002,
"QED": 0.5811393845589166
} | C21H25FO5 | ['[15*][C@@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[8*]C[8*]', '[15*][C@@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12C(=O)c1cccc3cccc2c13 | {
"ESOL (logS)": -3.0533384000000003,
"LogP": 1.33238,
"Molecular Weight": 359.3450000000001,
"QED": 0.5810138727102279
} | C19H13N5O3 | ['N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12C(=O)c1cccc3cccc2c13'] | [] |
CC(C)c1ccccc1OCCNC(=O)NCc1nccs1 | {
"ESOL (logS)": -8.585626999999999,
"LogP": 3.1447000000000003,
"Molecular Weight": 319.42999999999995,
"QED": 0.770686707400319
} | C16H21N3O2S | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[8*]C(C)C', '... |
Cn1ncc2c(N3CCCC3)nc(Nc3cccc(F)c3)nc21 | {
"ESOL (logS)": -5.3276884,
"LogP": 2.8462000000000005,
"Molecular Weight": 312.35200000000003,
"QED": 0.8056706639354433
} | C16H17FN6 | ['[14*]c1nc([14*])c2cnn(C)c2n1', '[5*]N1CCCC1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[5*]N1CCCC1', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
Cc1ccccc1NCc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC#N | {
"ESOL (logS)": -5.836125200000001,
"LogP": 1.2575000000000003,
"Molecular Weight": 338.37100000000015,
"QED": 0.7278014223748088
} | C17H18N6O2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', '[8*]CCC#N'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[8*]CCC#N', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '14']]] |
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1c[nH]c2ccc(Cl)cc12 | {
"ESOL (logS)": -7.162580200000001,
"LogP": 2.9526000000000003,
"Molecular Weight": 358.7810000000001,
"QED": 0.5627161906210022
} | C18H15ClN2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc(O)cc1', '[16*]c1c[nH]c2ccc(Cl)cc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccc(Cl)cc12', ['6', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCOc1c(Cl)cccc1NCC(=O)N(CC)CC | {
"ESOL (logS)": -8.4236494,
"LogP": 3.019000000000001,
"Molecular Weight": 284.78700000000003,
"QED": 0.8367388811039672
} | C14H21ClN2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', ... |
Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(C)n1C | {
"ESOL (logS)": -6.821854800000001,
"LogP": 2.27864,
"Molecular Weight": 481.01800000000026,
"QED": 0.6707657107473464
} | C22H29ClN4O4S | ['[12*]S(=O)(=O)c1c([16*])c(C)n(C)c1C', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c([16*])c(C)n(C)c1C', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c([16*])c(C)n(C)c1C', ['6', '16']]] |
CC[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C... | {
"ESOL (logS)": -64.76916360000003,
"LogP": -5.815199999999908,
"Molecular Weight": 2564.957999999995,
"QED": 0.00960686944333826
} | C120H174N30O31S | ['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[... | [['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[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*])... |
COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cc6c(c5OC)OCO6)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -11.805906200000003,
"LogP": 3.5512000000000024,
"Molecular Weight": 654.6210000000002,
"QED": 0.35964110242819575
} | C33H34O14 | ['[3*]OC', '[4*]C[8*]', '[13*][C@H]1Oc2cc([16*])c([16*])cc2O[C@@H]1[13*]', '[13*][C@H]1OC[C@@]2(O)[C@@H]1CO[C@@H]2[13*]', '[3*]O[3*]', '[16*]c1cc2c(c([16*])c1[16*])OCO2', '[3*]OC', '[3*]OC', '[3*]OC', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1OC[C@@]2(O)[C@@H]1CO[C@@H]2[13*]', ['3', '13']], ['[3*]O[3*]', '[16*]c1cc2c(c([16*])c1[16*])OCO2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])OCO2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])OCO2', ['3', '16']], ['[3*]OC', '[13*][C@H... |
O=C(NCC(F)(F)F)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -4.783299000000001,
"LogP": 2.369700000000001,
"Molecular Weight": 349.7400000000001,
"QED": 0.8909098153873981
} | C14H15ClF3N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
COc1cccc(C(=O)C2CCCN(Cc3cccc(C)n3)C2)c1 | {
"ESOL (logS)": -7.488346400000001,
"LogP": 3.493520000000002,
"Molecular Weight": 324.42400000000004,
"QED": 0.7896597798408446
} | C20H24N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[14*]c1cccc(C)n1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
Cc1cc(C)c(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c(C)c1 | {
"ESOL (logS)": -7.1851644000000015,
"LogP": 2.7134600000000004,
"Molecular Weight": 365.4330000000001,
"QED": 0.7999095083325548
} | C21H23N3O3 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)NC([13*])C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(F)cc1NC(=O)c1coc(-c2ccccc2)n1 | {
"ESOL (logS)": -6.763468000000001,
"LogP": 3.7416000000000027,
"Molecular Weight": 312.3,
"QED": 0.7967705474351394
} | C17H13FN2O3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC1(Cc2ccc3c(c2)OCO3)CCCN(c2nc(CO)cs2)C1 | {
"ESOL (logS)": -6.510381400000002,
"LogP": 3.213300000000002,
"Molecular Weight": 346.45200000000006,
"QED": 0.9211747697635002
} | C18H22N2O3S | ['[5*]N1CCCC([15*])(C)C1', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[14*]c1csc([14*])n1', '[8*]CO'] | [['[5*]N1CCCC([15*])(C)C1', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CO', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCCC([15*])(C)C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CN(C(=O)c1ccn(-c2cccc(F)c2)n1)C1CC1 | {
"ESOL (logS)": -4.8844148,
"LogP": 2.2458,
"Molecular Weight": 259.28400000000005,
"QED": 0.8475234842014154
} | C14H14FN3O | ['[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc(F)c1', ['9', '16']]] |
Cc1cc(C)n(-c2ccc(C(=O)N3C[C@H](C)C[C@@H](C)C3)cc2F)n1 | {
"ESOL (logS)": -5.524592000000002,
"LogP": 3.7463400000000027,
"Molecular Weight": 329.41900000000004,
"QED": 0.8415097923492236
} | C19H24FN3O | ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N1C[C@H](C)C[C@@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H](C)C[C@@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
O=C(CCCCC#Cc1ccccc1Cl)c1ncc(-c2ccccn2)o1 | {
"ESOL (logS)": -9.544382400000003,
"LogP": 5.1848000000000045,
"Molecular Weight": 364.8320000000001,
"QED": 0.34309856062971217
} | C21H17ClN2O2 | ['[6*]C(=O)CCCCC#Cc1ccccc1Cl', '[14*]c1cnc([14*])o1', '[14*]c1ccccn1'] | [['[6*]C(=O)CCCCC#Cc1ccccc1Cl', '[14*]c1cnc([14*])o1', ['6', '14']], ['[14*]c1cnc([14*])o1', '[14*]c1ccccn1', ['14', '14']]] |
C/C=C/c1ccc2oc(-c3ccc(O)cc3)c(C)c2c1 | {
"ESOL (logS)": -6.003368400000003,
"LogP": 5.146920000000004,
"Molecular Weight": 264.32399999999996,
"QED": 0.6942549298263978
} | C18H16O2 | ['[7*]=CC', '[7*]=Cc1ccc2oc([14*])c(C)c2c1', '[16*]c1ccc(O)cc1'] | [['[7*]=CC', '[7*]=Cc1ccc2oc([14*])c(C)c2c1', ['7', '7']], ['[7*]=Cc1ccc2oc([14*])c(C)c2c1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
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