smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCN1C(=O)COc2cc(NCc3ccccc3Cl)ccc21 | {
"ESOL (logS)": -6.829447600000002,
"LogP": 3.6974000000000027,
"Molecular Weight": 316.78800000000007,
"QED": 0.9348668299602736
} | C17H17ClN2O2 | ['[16*]c1ccc2c(c1)OCC(=O)N2CC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCC(=O)N2CC', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(=O)OC[C@]12CC[C@@H]([C@]3(C)CO3)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | {
"ESOL (logS)": -9.106640800000008,
"LogP": 6.780800000000009,
"Molecular Weight": 500.76400000000046,
"QED": 0.3426609401273329
} | C32H52O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', '[13*][C@]1(C)CO1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', ['8', '15']], ['[13*][C@]1(C)CO1', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H... |
COc1ccccc1-c1ccc2c(c1)SC(=N)N1CCCN=C21 | {
"ESOL (logS)": -5.423841300000003,
"LogP": 3.8549700000000033,
"Molecular Weight": 323.42100000000016,
"QED": 0.912875411134519
} | C18H17N3OS | ['[3*]OC', '[16*]c1ccccc1[16*]', '[16*]c1ccc2c(c1)SC(=N)N1CCCN=C21'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc2c(c1)SC(=N)N1CCCN=C21', ['16', '16']]] |
O=C(CCc1c[nH]c2ccccc12)NCc1ccncc1 | {
"ESOL (logS)": -6.779423600000001,
"LogP": 2.8119000000000014,
"Molecular Weight": 279.343,
"QED": 0.7542161888092511
} | C17H17N3O | ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCOc1cccc(Cc2nc(C)c(N)c(C)n2)c1 | {
"ESOL (logS)": -5.7445276000000005,
"LogP": 2.665140000000001,
"Molecular Weight": 257.33699999999993,
"QED": 0.9143503485939253
} | C15H19N3O | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[14*]c1nc(C)c(N)c(C)n1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nc(C)c(N)c(C)n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(O)CC(=O)NC(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -10.723371400000001,
"LogP": 2.5221999999999998,
"Molecular Weight": 369.4170000000001,
"QED": 0.5584596226006612
} | C21H23NO5 | ['[1*]C(=O)CC(=O)O', '[5*]N[5*]', '[4*]C(C[8*])CC(C[8*])C(=O)O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])CC(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])CC(C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']], ['[4*]C(C[8*])CC(C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(N=c1[nH]nc2ccccn12)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -3.9207492000000013,
"LogP": 2.5577000000000005,
"Molecular Weight": 332.16100000000006,
"QED": 0.7186374169681241
} | C13H10BrN5O | ['[1*]C(=O)N=c1[nH]nc2ccccn12', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)N=c1[nH]nc2ccccn12', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
COc1ccc2c(c1)CC1c3cc(OC)c(OC)cc3CCN1C2 | {
"ESOL (logS)": -5.935306600000002,
"LogP": 3.3679000000000023,
"Molecular Weight": 325.40800000000013,
"QED": 0.8656592071292678
} | C20H23NO3 | ['[3*]OC', '[16*]c1ccc2c(c1)CC1c3cc([16*])c([16*])cc3CCN1C2', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c(c1)CC1c3cc([16*])c([16*])cc3CCN1C2', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(c1)CC1c3cc([16*])c([16*])cc3CCN1C2', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(c1)CC1c3cc([16*])c([16*])cc3CCN1C2', ['3', '16']]] |
COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1 | {
"ESOL (logS)": -4.121917399999999,
"LogP": 2.1704,
"Molecular Weight": 263.31699999999995,
"QED": 0.6066398443798655
} | C14H19N2O3 | ['[3*]OC', '[16*]c1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1'] | [['[3*]OC', '[16*]c1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1', ['3', '16']]] |
COc1ccccc1-c1nc2cc(F)c(F)cc2n1CCCO | {
"ESOL (logS)": -7.308277600000002,
"LogP": 3.3725000000000027,
"Molecular Weight": 318.3230000000001,
"QED": 0.7844034819593165
} | C17H16F2N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1c([14*])nc2cc(F)c(F)cc21', '[8*]CCCO'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CCCO', '[9*]n1c([14*])nc2cc(F)c(F)cc21', ['8', '9']], ['[9*]n1c([14*])nc2cc(F)c(F)cc21', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CCn1cc(C(=O)Nc2cccc(OC)c2)c2cccnc21 | {
"ESOL (logS)": -6.390893400000001,
"LogP": 3.3171000000000017,
"Molecular Weight": 295.34200000000004,
"QED": 0.8030234747817321
} | C17H17N3O2 | ['[8*]CC', '[9*]n1cc([16*])c2cccnc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2cccnc21', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c2cccnc21', ['8', '9']]] |
O=C(CCn1cncn1)Nc1nc2c(s1)CCC2 | {
"ESOL (logS)": -4.759444200000001,
"LogP": 1.2521,
"Molecular Weight": 263.326,
"QED": 0.9007519577205269
} | C11H13N5OS | ['[1*]C(=O)CC[8*]', '[9*]n1cncn1', '[5*]N[5*]', '[14*]c1nc2c(s1)CCC2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCC2', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1cncn1', ['8', '9']]] |
CCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1 | {
"ESOL (logS)": -9.056995000000002,
"LogP": 4.873120000000004,
"Molecular Weight": 458.5370000000001,
"QED": 0.46348279871858034
} | C27H27FN4O2 | ['[8*]CC', '[9*]n1c([14*])c([16*])c2c([16*])ccnc21', '[1*]C([6*])=O', '[5*]N1CCNCC1', '[3*]O[3*]', '[16*]c1cc(F)ccc1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCNCC1', ['1', '5']], ['[3*]O[3*]', '[9*]n1c([14*])c([16*])c2c([16*])ccnc21', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(F)ccc1C', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c2c([16*])ccnc21', ['6', '16']], ['[8*]CC', '[9*]n1c([14*])c([16*])c2c([16*])ccnc21', ['8', '16']], ['[9*]n1c([1... |
CC/N=C(\S)Oc1ccc2c(c1)cc(C(=O)NCCN(C)C)c1nc3ccccc3nc12 | {
"ESOL (logS)": -8.991519800000003,
"LogP": 3.9121000000000032,
"Molecular Weight": 447.56400000000025,
"QED": 0.1540233902557549
} | C24H25N5O2S | ['[3*]O/C(S)=N/CC', '[16*]c1ccc2c(c1)cc([16*])c1nc3ccccc3nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O/C(S)=N/CC', '[16*]c1ccc2c(c1)cc([16*])c1nc3ccccc3nc12', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)cc([16*])c1nc3ccccc3nc12', ['6', '16']]] |
O=C(Nc1ccccc1)C1CCc2ccc3ccccc3c2O1 | {
"ESOL (logS)": -5.631261200000003,
"LogP": 4.172100000000003,
"Molecular Weight": 303.36100000000005,
"QED": 0.7712804645959678
} | C20H17NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[13*]C1CCc2ccc3ccccc3c2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCc2ccc3ccccc3c2O1', ['6', '13']]] |
Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br | {
"ESOL (logS)": -6.782754000000001,
"LogP": 2.822,
"Molecular Weight": 483.37000000000006,
"QED": 0.3505095629847197
} | C22H23BrN6O2 | ['[16*]c1ccc2cc(Br)c(N)nc2c1', '[8*]CC[8*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', '[9*]n1ccc2c(N)ncnc21'] | [['[8*]CC[8*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccc2cc(Br)c(N)nc2c1', ['8', '16']], ['[9*]n1ccc2c(N)ncnc21', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['9', '15']]] |
CCCCNC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1 | {
"ESOL (logS)": -10.228228400000003,
"LogP": 3.7143000000000024,
"Molecular Weight": 396.4870000000001,
"QED": 0.6908866534711193
} | C23H28N2O4 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)CC([15*])C1[13*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)CC([15*])C1[13*]', ['6', '15']], ['[10*]N1C(=O)CC([15*])C1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['... |
NC(=O)NC(=O)C[n+]1cccc(/C=N/O)c1.[Cl-] | {
"ESOL (logS)": -0.6698160000000011,
"LogP": -4.018899999999998,
"Molecular Weight": 258.665,
"QED": 0.2223743504120551
} | C9H11ClN4O3 | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)C[n+]1cccc(/C=N/O)c1', '[Cl-]'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[n+]1cccc(/C=N/O)c1', '[5*]N[5*]', ['1', '5']]] |
Cl.N#Cc1ccc(C2CCCc3cncn32)cc1 | {
"ESOL (logS)": -3.9468244000000006,
"LogP": 3.1022800000000013,
"Molecular Weight": 259.73999999999995,
"QED": 0.789687466448981
} | C14H14ClN3 | ['Cl', 'N#Cc1ccc(C2CCCc3cncn32)cc1'] | [] |
Cc1cc(CN2CCN(C(=O)NCc3ccc(C)s3)CC2)no1 | {
"ESOL (logS)": -5.977173200000001,
"LogP": 2.3803400000000003,
"Molecular Weight": 334.4450000000001,
"QED": 0.932430852402811
} | C16H22N4O2S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(C)s1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
CCN(Cc1cccc(F)c1)C(=O)C(C)NC(N)=O | {
"ESOL (logS)": -5.7088148,
"LogP": 1.2309999999999999,
"Molecular Weight": 267.304,
"QED": 0.8415891769106898
} | C13H18FN3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1c(-c2n[nH]c(=S)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -3.9144283,
"LogP": 0.6708099999999999,
"Molecular Weight": 337.3900000000001,
"QED": 0.601100795061433
} | C11H11N7O2S2 | ['[9*]n1nnc([14*])c1C', '[14*]c1n[nH]c(=S)[nH]1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[9*]n1nnc([14*])c1C', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']], ['[9*]n1nnc([14*])c1C', '[14*]c1n[nH]c(=S)[nH]1', ['14', '14']]] |
CCN(CC)CCOc1ccc(Nc2cc(N(CCCN(C)C)C(=O)Nc3c(Cl)cccc3Cl)ncn2)cc1 | {
"ESOL (logS)": -17.098067400000005,
"LogP": 6.237800000000006,
"Molecular Weight": 574.5570000000002,
"QED": 0.23589786516134106
} | C28H37Cl2N7O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N(C)C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']],... |
Cn1ncc2c(N3CCCC3)nc(C(=O)NC3CCCC3)nc21 | {
"ESOL (logS)": -4.577853600000001,
"LogP": 1.6358999999999997,
"Molecular Weight": 314.39300000000014,
"QED": 0.931770547178715
} | C16H22N6O | ['[14*]c1nc([14*])c2cnn(C)c2n1', '[5*]N1CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c2cnn(C)c2n1', ['6', '14']]] |
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnnn1C(C)(C)C | {
"ESOL (logS)": -6.946804800000001,
"LogP": 2.7640200000000004,
"Molecular Weight": 364.4310000000001,
"QED": 0.49240551461506676
} | C15H20N6O3S | ['[16*]c1ccc([N+](=O)[O-])cc1C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C(C)(C)C'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1C', ['5', '16']], ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCOc1ccccc1CNC(=O)c1cc2ccc3cccnc3c2[nH]1 | {
"ESOL (logS)": -7.899716400000002,
"LogP": 4.044800000000002,
"Molecular Weight": 345.402,
"QED": 0.5734325362425543
} | C21H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccc3cccnc3c2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc3cccnc3c2[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)c1nn(CCC#N)c2c1C(CC#N)CCC2 | {
"ESOL (logS)": -6.175257400000001,
"LogP": 3.2537600000000024,
"Molecular Weight": 256.35299999999995,
"QED": 0.830098767706442
} | C15H20N4 | ['[8*]C(C)C', '[9*]n1nc([14*])c2c1CCCC2CC#N', '[8*]CCC#N'] | [['[8*]CCC#N', '[9*]n1nc([14*])c2c1CCCC2CC#N', ['8', '9']], ['[8*]C(C)C', '[9*]n1nc([14*])c2c1CCCC2CC#N', ['8', '14']]] |
O=S(=O)(NCc1ccccn1)c1ccc2c(c1)NCCS2 | {
"ESOL (logS)": -5.6397984,
"LogP": 2.0777,
"Molecular Weight": 321.4270000000001,
"QED": 0.9019899321345985
} | C14H15N3O2S2 | ['[12*]S(=O)(=O)c1ccc2c(c1)NCCS2', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)NCCS2', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC[C@H]1CCCC[C@H]1[NH2+]Cc1cc(OC)ccc1OC | {
"ESOL (logS)": -7.5318591999999995,
"LogP": 2.7360000000000007,
"Molecular Weight": 278.41600000000005,
"QED": 0.8681197188105206
} | C17H28NO2+ | ['[8*]CC', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[8*]CC', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])... |
CCN(C(=O)CN1C(=O)CSc2ccccc21)c1cccc(F)c1 | {
"ESOL (logS)": -6.827373200000002,
"LogP": 3.3175000000000026,
"Molecular Weight": 344.41100000000006,
"QED": 0.8542653597028559
} | C18H17FN2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CN1C(=O)CSc2ccccc21', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CN1C(=O)CSc2ccccc21', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
Fc1cccc(N2CCNCC2)c1 | {
"ESOL (logS)": -2.2776401999999996,
"LogP": 1.2353,
"Molecular Weight": 180.226,
"QED": 0.6990563526736523
} | C10H13FN2 | ['[16*]c1cccc(F)c1', '[5*]N1CCNCC1'] | [['[5*]N1CCNCC1', '[16*]c1cccc(F)c1', ['5', '16']]] |
CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(N(C)C)c1 | {
"ESOL (logS)": -6.957637000000001,
"LogP": 2.6024000000000003,
"Molecular Weight": 329.37500000000006,
"QED": 0.9172802758899908
} | C18H20FN3O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
O=C(c1ccc([N+](=O)[O-])cc1)n1c(-c2ccc(S(=O)(=O)O)cc2)nc2ccccc21 | {
"ESOL (logS)": -7.131538200000001,
"LogP": 3.5467000000000013,
"Molecular Weight": 423.4060000000001,
"QED": 0.30144268317255096
} | C20H13N3O6S | ['[6*]C(=O)n1c([14*])nc2ccccc21', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1ccc(S(=O)(=O)O)cc1'] | [['[6*]C(=O)n1c([14*])nc2ccccc21', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[6*]C(=O)n1c([14*])nc2ccccc21', '[16*]c1ccc(S(=O)(=O)O)cc1', ['14', '16']]] |
Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -8.135612200000004,
"LogP": 3.9947000000000026,
"Molecular Weight": 420.47600000000017,
"QED": 0.44785770653002493
} | C25H20N6O | ['[16*]c1cccnc1N', '[9*]n1c([14*])nc2cccnc21', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c([14*])nc2cccnc21', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1c([14*])nc2cccnc21', '[16*]c1cccnc1N', ['14', '16']]] |
O=C(/C=C/c1ccc(O)c(O)c1)O/C=C\c1ccc(O)c(O)c1 | {
"ESOL (logS)": -5.812485600000001,
"LogP": 2.7363000000000017,
"Molecular Weight": 314.293,
"QED": 0.2990647717536417
} | C17H14O6 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[3*]O/C=C\\c1ccc(O)c(O)c1'] | [['[1*]C(=O)C=[7*]', '[3*]O/C=C\\c1ccc(O)c(O)c1', ['1', '3']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']]] |
Cc1sc(=O)n(CC(=O)Nc2ccccc2N(C)C)c1C | {
"ESOL (logS)": -5.703242800000001,
"LogP": 2.2313400000000003,
"Molecular Weight": 305.40300000000013,
"QED": 0.9422195672633357
} | C15H19N3O2S | ['[9*]n1c(C)c(C)sc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']]] |
C=C(C)CN1CCN(C(=O)c2c(C)oc3ccc(O)cc23)CC1 | {
"ESOL (logS)": -5.431040600000001,
"LogP": 2.7807200000000014,
"Molecular Weight": 314.3850000000001,
"QED": 0.8852020016340757
} | C18H22N2O3 | ['[4*]CC(=C)C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1c(C)oc2ccc(O)cc12'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(=C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)oc2ccc(O)cc12', ['6', '16']]] |
CCNC(=O)c1ccc(NC(=O)c2c[nH]c3cccc(F)c23)cc1 | {
"ESOL (logS)": -6.571796600000001,
"LogP": 3.309000000000001,
"Molecular Weight": 325.343,
"QED": 0.6883148981185997
} | C18H16FN3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', ['6', '16']]] |
Cc1ncoc1C(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1 | {
"ESOL (logS)": -6.421561400000002,
"LogP": 3.736920000000003,
"Molecular Weight": 366.339,
"QED": 0.7766635047113367
} | C18H17F3N2O3 | ['[14*]c1ocnc1C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ocnc1C', ['6', '14']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N[C@@H](C[C@H](O)C(=O)O)C(=O)O | {
"ESOL (logS)": -2.1707568000000004,
"LogP": -1.7660999999999993,
"Molecular Weight": 163.129,
"QED": 0.38902308945550995
} | C5H9NO5 | ['N[C@@H](C[C@H](O)C(=O)O)C(=O)O'] | [] |
C[C@H]1CCC[NH+](CCCCNC(=O)N(C)[C@@H](C)c2ccc(F)cc2)C1 | {
"ESOL (logS)": -8.647665400000001,
"LogP": 2.623100000000001,
"Molecular Weight": 350.50200000000007,
"QED": 0.7289677392045568
} | C20H33FN3O+ | ['[5*][NH+]1CCC[C@H](C)C1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*][C@H]([8*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC[4*]', '[5*][NH+]1CCC[C@H](C)C1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(=[N+]=[N-])C(=O)CC[C@H](N)C(=O)O | {
"ESOL (logS)": -4.0042636,
"LogP": -0.5616999999999996,
"Molecular Weight": 185.18299999999996,
"QED": 0.3387660655266146
} | C7H11N3O3 | ['CC(=[N+]=[N-])C(=O)CC[C@H](N)C(=O)O'] | [] |
COc1ccccc1/N=C(/S)OCCNC(=O)c1ccccc1C(=O)O | {
"ESOL (logS)": -8.5504906,
"LogP": 2.7573000000000008,
"Molecular Weight": 374.41800000000006,
"QED": 0.2996506418252899
} | C18H18N2O5S | ['[3*]OC', '[3*]O/C(S)=N\\c1ccccc1[16*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O/C(S)=N\\c1ccccc1[16*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[3*]O/C(S)=N\\c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCC(CC)[C@H]1CCN(C(=O)C(=O)Nc2cc(C(=O)N(C)C)ccc2F)C1 | {
"ESOL (logS)": -7.349193000000001,
"LogP": 2.750700000000001,
"Molecular Weight": 377.46000000000015,
"QED": 0.802437349751167
} | C20H28FN3O3 | ['[8*]C(CC)CC', '[5*]N1CC[C@H]([15*])C1', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)C([1*])=O', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[8*]C(CC)CC', '[5*]N1CC[C@H]([15*])C1', ['8', '1... |
Cc1nc2ccc(Cl)cc2c(O)c1I | {
"ESOL (logS)": -3.8323764,
"LogP": 3.5068200000000007,
"Molecular Weight": 319.529,
"QED": 0.7539202074672288
} | C10H7ClINO | ['Cc1nc2ccc(Cl)cc2c(O)c1I'] | [] |
Cc1ccc(O)c(C(=O)Nc2cnn(Cc3cccnc3)c2)c1 | {
"ESOL (logS)": -5.8831278000000005,
"LogP": 2.592720000000001,
"Molecular Weight": 308.341,
"QED": 0.7761124704077599
} | C17H16N4O2 | ['[16*]c1cc(C)ccc1O', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CN(Cc1ccc(Cl)cc1Cl)C(=O)Cn1ccc(=O)[nH]c1=O | {
"ESOL (logS)": -5.5377884,
"LogP": 1.5019999999999998,
"Molecular Weight": 342.1820000000001,
"QED": 0.9150679133134784
} | C14H13Cl2N3O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
COc1ccc(N2CC(C(=O)N3CCN(C(C)=O)CC3)CC2=O)cc1 | {
"ESOL (logS)": -4.4029178,
"LogP": 0.7388000000000001,
"Molecular Weight": 345.3990000000001,
"QED": 0.8101386309263514
} | C18H23N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCc1ccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)c(C(=O)OC)c1 | {
"ESOL (logS)": -6.452237200000002,
"LogP": 3.1777000000000015,
"Molecular Weight": 319.40100000000007,
"QED": 0.8657823225425226
} | C18H25NO4 | ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1C[C@H](C)O[C@@H](C)C1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1C[C@H](C)O[C@@H](C)C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', ... |
Cc1cccc2cc(Cn3nc(/C=C4/CCNC4=O)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12 | {
"ESOL (logS)": -7.172595200000001,
"LogP": 3.11172,
"Molecular Weight": 495.5180000000002,
"QED": 0.3697991978496522
} | C27H22FN7O2 | ['[9*]n1c([14*])cc2cccc(C)c2c1=O', '[8*]C[8*]', '[7*]=Cc1nn([9*])c2ncnc(N)c12', '[7*]=C1CCNC1=O', '[16*]c1ccccc1F'] | [['[7*]=Cc1nn([9*])c2ncnc(N)c12', '[7*]=C1CCNC1=O', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1nn([9*])c2ncnc(N)c12', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])cc2cccc(C)c2c1=O', ['8', '14']], ['[9*]n1c([14*])cc2cccc(C)c2c1=O', '[16*]c1ccccc1F', ['9', '16']]] |
CN(Cc1ccc(C#N)cc1)C(=O)C1CC2C=CC1C2 | {
"ESOL (logS)": -5.2985272000000005,
"LogP": 2.728880000000001,
"Molecular Weight": 266.34400000000005,
"QED": 0.789523478854626
} | C17H18N2O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[15*]C1CC2C=CC1C2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
O=S(=O)(/C=C/c1ccc(O)c(O)c1)NCc1ccc(F)cc1 | {
"ESOL (logS)": -6.548875000000001,
"LogP": 2.3272000000000004,
"Molecular Weight": 323.34499999999997,
"QED": 0.7371440598358127
} | C15H14FNO4S | ['[12*]S(=O)(=O)/C=C/c1ccc(O)c(O)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)/C=C/c1ccc(O)c(O)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(NC1CCCC1)C(O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.359883999999999,
"LogP": 1.5499999999999996,
"Molecular Weight": 277.32000000000005,
"QED": 0.8793438369514958
} | C15H19NO4 | ['[1*]C(=O)C([8*])O', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C([8*])O', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
[NH3+][C@@H]1CC[C@@H](NC(=O)C2CCS(=O)(=O)CC2)C1 | {
"ESOL (logS)": -2.0374274000000003,
"LogP": -0.9095999999999986,
"Molecular Weight": 261.36699999999996,
"QED": 0.6740005530053399
} | C11H21N2O3S+ | ['[15*][C@@H]1CC[C@@H]([NH3+])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCS(=O)(=O)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@@H]([NH3+])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCS(=O)(=O)CC1', ['6', '15']]] |
O=C(CC1C=CCC1)Nc1cc2c(cc1Br)OCCO2 | {
"ESOL (logS)": -6.107359200000001,
"LogP": 3.515100000000002,
"Molecular Weight": 338.20100000000014,
"QED": 0.8582205269139505
} | C15H16BrNO3 | ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', '[5*]N[5*]', '[16*]c1cc2c(cc1Br)OCCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1Br)OCCO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']]] |
CCC(=O)NC(Cc1ccccc1)c1nnc(N2CCCCCC2)o1 | {
"ESOL (logS)": -8.060946600000001,
"LogP": 3.2600000000000016,
"Molecular Weight": 342.44300000000027,
"QED": 0.8722841779786638
} | C19H26N4O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1ccccc1', '[14*]c1nnc([14*])o1', '[5*]N1CCCCCC1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCCC1', '[14*]c1nnc([14*])o1', ['5', '14']], ['[4*]C([8*])C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)cc1F | {
"ESOL (logS)": -5.979476600000001,
"LogP": 3.451200000000001,
"Molecular Weight": 334.713,
"QED": 0.7977355185692135
} | C15H9ClF2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[9*]n1cncn1', '[16*]c1ccc(Cl)cc1[16*]', ['9', '16']]] |
C[C@H](CCC1=c2ccccc2=[NH+]C1)[NH+]1CCC(CO)(Cc2ccccc2)CC1 | {
"ESOL (logS)": -6.863609000000003,
"LogP": -0.38009999999999566,
"Molecular Weight": 378.5600000000001,
"QED": 0.6039300772820934
} | C25H34N2O+2 | ['[4*][C@H](C)CCC1=c2ccccc2=[NH+]C1', '[5*][NH+]1CCC([15*])([15*])CC1', '[8*]CO', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*][C@H](C)CCC1=c2ccccc2=[NH+]C1', '[5*][NH+]1CCC([15*])([15*])CC1', ['4', '5']], ['[8*]CO', '[5*][NH+]1CCC([15*])([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[5*][NH+]1CCC([15*])([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=S(=O)(C[C@H](O)C(Cl)(Cl)Cl)NNc1ccccc1 | {
"ESOL (logS)": -6.1947888,
"LogP": 1.6639999999999997,
"Molecular Weight": 333.6240000000001,
"QED": 0.5655573940877341
} | C9H11Cl3N2O3S | ['O=S(=O)(C[C@H](O)C(Cl)(Cl)Cl)NNc1ccccc1'] | [] |
CCCCCCNC(=O)n1c(N)nc2ccccc21 | {
"ESOL (logS)": -6.494709200000001,
"LogP": 2.756500000000001,
"Molecular Weight": 260.341,
"QED": 0.8117718919490376
} | C14H20N4O | ['[4*]CCCCCC', '[5*]N[5*]', '[1*]C(=O)n1c(N)nc2ccccc21'] | [['[1*]C(=O)n1c(N)nc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']]] |
CN(C)CCN(C)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1 | {
"ESOL (logS)": -9.5281774,
"LogP": 2.851800000000001,
"Molecular Weight": 392.5070000000002,
"QED": 0.6385767017290305
} | C22H28N6O | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1ccc2ncc([14*])n2n1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2ncc([14*])n2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', ... |
C#CCn1c(CCNC(=O)c2ccccc2)nc2ccccc21 | {
"ESOL (logS)": -6.821323000000001,
"LogP": 2.6420000000000003,
"Molecular Weight": 303.36500000000007,
"QED": 0.7366128435848547
} | C19H17N3O | ['[8*]CC#C', '[9*]n1c([14*])nc2ccccc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC#C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
Cc1n[nH]cc1NC1CCN(C(=O)OC(C)(C)C)C1 | {
"ESOL (logS)": -3.9231735999999997,
"LogP": 2.1394200000000003,
"Molecular Weight": 266.34499999999997,
"QED": 0.860069831845022
} | C13H22N4O2 | ['[16*]c1c[nH]nc1C', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[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([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1c[nH]nc1C', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']]] |
CC(=O)c1nnn(CCOc2cccc3ccccc23)c1C | {
"ESOL (logS)": -6.944552000000002,
"LogP": 3.021320000000002,
"Molecular Weight": 295.3420000000001,
"QED": 0.6788968772111879
} | C17H17N3O2 | ['[6*]C(C)=O', '[9*]n1nnc([14*])c1C', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1cccc2ccccc12'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[6*]C(C)=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[4*]CC[8*]', '[9*]n1nnc([14*])c1C', ['8', '9']]] |
CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccccc5)c4)cc3n2C1 | {
"ESOL (logS)": -7.450589600000003,
"LogP": 3.908000000000003,
"Molecular Weight": 427.50800000000015,
"QED": 0.5182066685203109
} | C25H25N5O2 | ['[16*]c1ccc2cc3n(c2c1)CC(C)(C)CNC3=O', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cc3n(c2c1)CC(C)(C)CNC3=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1c(=O)c2cc(C(=O)NCc3ccccn3)ccc2n(C)c1=O | {
"ESOL (logS)": -3.963094000000001,
"LogP": 0.5622000000000003,
"Molecular Weight": 324.3400000000001,
"QED": 0.7627173953246497
} | C17H16N4O3 | ['[16*]c1ccc2c(c1)c(=O)n(C)c(=O)n2C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)c(=O)n(C)c(=O)n2C', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1nc(C)ccc1CNC(=O)c1ccc2[nH]c(C(F)F)nc2c1 | {
"ESOL (logS)": -7.271077000000001,
"LogP": 3.142520000000001,
"Molecular Weight": 346.33700000000005,
"QED": 0.7437207393515116
} | C17H16F2N4O2 | ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2[nH]1', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2[nH]1', ['6', '16']], ['[8*]C(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc(C)ccc1[16*]', ['8', '16']]] |
Cc1nn2cccnc2c1C(=O)NC(C)c1cccc(N2CCCC2)c1 | {
"ESOL (logS)": -6.541735200000002,
"LogP": 3.1289200000000017,
"Molecular Weight": 349.4380000000002,
"QED": 0.7859828648006397
} | C20H23N5O | ['[16*]c1c(C)nn2cccnc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nn2cccnc12', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccccc2C(F)(F)F)C1=O | {
"ESOL (logS)": -7.163267800000002,
"LogP": 2.0027,
"Molecular Weight": 455.41400000000016,
"QED": 0.5268205817633536
} | C19H16F3N3O5S | ['[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccc(S(N)(=O)=O)cc1', '[6*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[6*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', ['8', '10']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['13', '16']]] |
Cc1cc(C(=O)Nc2ccc(C)c3cn[nH]c23)no1 | {
"ESOL (logS)": -4.037468200000001,
"LogP": 2.42004,
"Molecular Weight": 256.26500000000004,
"QED": 0.7370815804866065
} | C13H12N4O2 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c2cn[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c2cn[nH]c12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']]] |
CN(Cc1ccc(Br)s1)C(=O)NCc1cnn(-c2ccccc2)c1 | {
"ESOL (logS)": -8.266867200000002,
"LogP": 4.037900000000002,
"Molecular Weight": 405.3210000000001,
"QED": 0.6968176943176061
} | C17H17BrN4OS | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc(Br)s1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(Br)s1', ['8', '14']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '... |
COc1cc(OC)cc(N(CC2(OC)CCCNC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl | {
"ESOL (logS)": -11.112208600000004,
"LogP": 4.376000000000005,
"Molecular Weight": 525.0530000000002,
"QED": 0.36332432377426366
} | C27H33ClN6O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCNC1', '[3*]OC', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1', 'Cl'] | [['[3*]OC', '[15*]C1([15*])CCCNC1', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1cnc2ccc([16*])cc2n1'... |
CN(C)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 | {
"ESOL (logS)": -6.337479000000001,
"LogP": 2.9399000000000015,
"Molecular Weight": 314.41,
"QED": 0.7433881646928675
} | C17H18N2O2S | ['[5*]N(C)C', '[4*]C[8*]', '[16*]c1cn(S(=O)(=O)c2ccccc2)c2ccccc12'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cn(S(=O)(=O)c2ccccc2)c2ccccc12', ['8', '16']]] |
Cc1noc(-c2ccccc2Cl)c1C(=O)NCc1ccsc1 | {
"ESOL (logS)": -7.239234000000001,
"LogP": 4.294920000000002,
"Molecular Weight": 332.812,
"QED": 0.7748009797544685
} | C16H13ClN2O2S | ['[14*]c1onc(C)c1[16*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[14*]c1onc(C)c1[16*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
CCCNc1nnc(SCC(=O)c2cnn(C)c2)s1 | {
"ESOL (logS)": -7.573090799999999,
"LogP": 2.0685000000000002,
"Molecular Weight": 297.409,
"QED": 0.6228230124672891
} | C11H15N5OS2 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1cnn(C)c1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]CC([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
COc1cccc(CC(C#N)C(=O)NCc2ccccc2)c1 | {
"ESOL (logS)": -7.5381392,
"LogP": 2.693880000000001,
"Molecular Weight": 294.354,
"QED": 0.8906718317438048
} | C18H18N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C(C#N)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C#N)C[8*]', '[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(C#N)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)SCCC(=O)N1[C@@H](C)CCC[C@H]1C(=O)O | {
"ESOL (logS)": -5.1163468000000005,
"LogP": 1.5104000000000002,
"Molecular Weight": 273.354,
"QED": 0.8400498932562854
} | C12H19NO4S | ['[11*]SC(C)=O', '[1*]C(=O)CC[4*]', '[5*]N1[C@H]([13*])CCC[C@@H]1C', '[6*]C(=O)O'] | [['[1*]C(=O)CC[4*]', '[5*]N1[C@H]([13*])CCC[C@@H]1C', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]SC(C)=O', ['4', '11']], ['[6*]C(=O)O', '[5*]N1[C@H]([13*])CCC[C@@H]1C', ['6', '13']]] |
CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(C)(C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O | {
"ESOL (logS)": -72.4000762,
"LogP": 2.3865399999999966,
"Molecular Weight": 1871.3800000000012,
"QED": 0.02567267869609812
} | C92H159N17O23 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[... | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5'... |
COc1cc(C2C(Cl)C(=O)N2NC(=O)Cc2ccccc2)cc(Br)c1O | {
"ESOL (logS)": -7.714673600000001,
"LogP": 2.9279000000000015,
"Molecular Weight": 439.69300000000004,
"QED": 0.5545511972410867
} | C18H16BrClN2O4 | ['[3*]OC', '[16*]c1cc([16*])c(O)c(Br)c1', '[8*]CC(=O)NN1C(=O)C(Cl)C1[13*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c(Br)c1', ['3', '16']], ['[8*]CC(=O)NN1C(=O)C(Cl)C1[13*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC(=O)NN1C(=O)C(Cl)C1[13*]', '[16*]c1cc([16*])c(O)c(Br)c1', ['13', '16']]] |
Cc1ccc(CNC(=O)NCc2csc(C)n2)cn1 | {
"ESOL (logS)": -5.4746972000000005,
"LogP": 2.1543400000000004,
"Molecular Weight": 276.365,
"QED": 0.8988924387605073
} | C13H16N4OS | ['[16*]c1ccc(C)nc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
Cc1nnc2sc(=Cc3ccc(Cl)cc3)c(=O)n12 | {
"ESOL (logS)": -3.0180908000000004,
"LogP": 1.6605199999999998,
"Molecular Weight": 277.73600000000005,
"QED": 0.6796167943705741
} | C12H8ClN3OS | ['Cc1nnc2sc(=Cc3ccc(Cl)cc3)c(=O)n12'] | [] |
CCc1nc2nc(C)cc(Nc3ccc(OC)cc3)n2n1 | {
"ESOL (logS)": -5.825488600000001,
"LogP": 2.747320000000001,
"Molecular Weight": 283.335,
"QED": 0.7972781222702362
} | C15H17N5O | ['[8*]CC', '[14*]c1nc2nc(C)cc([14*])n2n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2nc(C)cc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[14*]c1nc2nc(C)cc([14*])n2n1', ['8', '14']]] |
COc1cccc(NC(=O)c2cc(C)n(C3CC3)c2C)c1 | {
"ESOL (logS)": -6.630492000000002,
"LogP": 3.7007400000000024,
"Molecular Weight": 284.359,
"QED": 0.9299092614395281
} | C17H20N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
CC(=O)N1CCC[C@H]1C(=O)N1CCc2c(cnc(C)c2CNC(=O)/C=C/c2cccs2)C1 | {
"ESOL (logS)": -7.636329600000002,
"LogP": 2.6767200000000004,
"Molecular Weight": 452.5800000000002,
"QED": 0.7074310104476867
} | C24H28N4O3S | ['[1*]C(C)=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCc2c(cnc(C)c2[16*])C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccs1'] | [['[1*]C(C)=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2c(cnc(C)c2[16*])C1', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccs1', ['7', '7']], ['[4*]C[8*]'... |
O=C(NCC(=O)N1CCCc2ccccc21)c1ccccc1 | {
"ESOL (logS)": -5.196348800000001,
"LogP": 2.3958000000000004,
"Molecular Weight": 294.35400000000004,
"QED": 0.9447033891494656
} | C18H18N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COc1ccc(-c2nc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12 | {
"ESOL (logS)": -8.089586600000004,
"LogP": 4.068800000000002,
"Molecular Weight": 535.5230000000003,
"QED": 0.5304049410372113
} | C25H28F3N5O5 | ['[3*]OC', '[14*]c1ccc2c([16*])ccc([16*])c2n1', '[14*]c1nc([14*])c([14*])o1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[8*]CN', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[14*]c1ccc2c([16*])ccc([16*])c2n1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', ['6', '14']], ['... |
c1ccc([C@@H]2C[C@H]2C2=NCCN2)cc1 | {
"ESOL (logS)": -3.4056336,
"LogP": 1.7917999999999998,
"Molecular Weight": 186.25799999999998,
"QED": 0.7478574547017192
} | C12H14N2 | ['[16*]c1ccccc1', '[15*][C@@H]1C[C@H]1C1=NCCN1'] | [['[15*][C@@H]1C[C@H]1C1=NCCN1', '[16*]c1ccccc1', ['15', '16']]] |
COC(=O)c1ccccc1NCC(O)c1ccc(OC)cc1 | {
"ESOL (logS)": -7.3415194,
"LogP": 2.627300000000001,
"Molecular Weight": 301.34200000000004,
"QED": 0.8028417333315431
} | C17H19NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nc(CC(=O)Nc2c(C)cc(Br)cc2C)cs1 | {
"ESOL (logS)": -6.426997400000001,
"LogP": 4.012060000000003,
"Molecular Weight": 339.25800000000004,
"QED": 0.9179638268382764
} | C14H15BrN2OS | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1c(C)cc(Br)cc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(Br)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Cc1c(S(=O)(=O)NC2CCCCC2)c(=O)n(C)c(=O)n1C | {
"ESOL (logS)": -3.5556035999999995,
"LogP": 0.0034199999999999786,
"Molecular Weight": 315.395,
"QED": 0.8501341236953447
} | C13H21N3O4S | ['[12*]S(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12 | {
"ESOL (logS)": -11.577845600000003,
"LogP": 4.244400000000002,
"Molecular Weight": 483.52800000000025,
"QED": 0.303418889361549
} | C27H25N5O4 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c2nc3ccccc3nc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])c([16*])c2nc3ccccc3nc21', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1c([14*])... |
C[C@H](Nc1nc(N)c(N=O)c(=O)n1C)C(=O)O | {
"ESOL (logS)": -3.3460853999999998,
"LogP": -0.3546000000000001,
"Molecular Weight": 241.207,
"QED": 0.611388344077719
} | C8H11N5O4 | ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', '[14*]c1nc(N)c(N=O)c(=O)n1C'] | [['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)c(N=O)c(=O)n1C', ['5', '14']]] |
O=C(NCCC(O)c1cccc2ccccc12)c1cnccn1 | {
"ESOL (logS)": -6.6140676,
"LogP": 2.4833,
"Molecular Weight": 307.353,
"QED": 0.7591360054632743
} | C18H17N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC([8*])O', '[16*]c1cccc2ccccc12', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]CCC([8*])O', '[16*]c1cccc2ccccc12', ['8', '16']]] |
COc1c(O)c(C)c2sc(N)nc2c1Cc1cccnc1 | {
"ESOL (logS)": -5.2192598,
"LogP": 2.886920000000001,
"Molecular Weight": 301.371,
"QED": 0.7771212706378757
} | C15H15N3O2S | ['[3*]OC', '[16*]c1c(O)c(C)c2sc(N)nc2c1[16*]', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1c(O)c(C)c2sc(N)nc2c1[16*]', ['3', '16']], ['[8*]C[8*]', '[16*]c1c(O)c(C)c2sc(N)nc2c1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCN(CC)c1cc(N2CCN(C(=O)c3nc[nH]n3)CC2)nc(N)n1 | {
"ESOL (logS)": -5.012413200000003,
"LogP": -0.014499999999997848,
"Molecular Weight": 345.4110000000001,
"QED": 0.7759122563701972
} | C15H23N9O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1cc([14*])nc(N)n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cc([14*])nc(N)n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])nc(N)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc[nH]n1', ['6', '14']]] |
COCc1ccccc1NC(=O)c1cn(C)nc1C(C)(C)C | {
"ESOL (logS)": -6.301887000000002,
"LogP": 3.1163000000000016,
"Molecular Weight": 301.39000000000004,
"QED": 0.9436978675852425
} | C17H23N3O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccc(-c2ncco2)cc1NC(=O)C(C)Cc1c(C)n[nH]c1C | {
"ESOL (logS)": -7.640722000000002,
"LogP": 3.807260000000002,
"Molecular Weight": 338.41100000000006,
"QED": 0.7407980154173376
} | C19H22N4O2 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1', '[5*]N[5*]', '[1*]C(=O)C(C)C[8*]', '[16*]c1c(C)n[nH]c1C'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C(=O)C(C)C[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
CCC1=C(O)c2c(oc(-c3ccc(C)c(Cl)c3)cc2=O)C(CC)(CC)C1=O | {
"ESOL (logS)": -8.389203600000004,
"LogP": 5.588220000000004,
"Molecular Weight": 386.8750000000002,
"QED": 0.7433460754873421
} | C22H23ClO4 | ['[14*]c1cc(=O)c2c(o1)C(CC)(CC)C(=O)C(CC)=C2O', '[16*]c1ccc(C)c(Cl)c1'] | [['[14*]c1cc(=O)c2c(o1)C(CC)(CC)C(=O)C(CC)=C2O', '[16*]c1ccc(C)c(Cl)c1', ['14', '16']]] |
CN(Cc1cc(-c2cccnc2)no1)C(=O)c1cc2ccccc2s1 | {
"ESOL (logS)": -7.2971780000000015,
"LogP": 4.223500000000003,
"Molecular Weight": 349.415,
"QED": 0.5532787494254462
} | C19H15N3O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1cccnc1', '[1*]C([6*])=O', '[14*]c1cc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1nn(Cc2ccccc2)c(C)c1CN1CC[S@](=O)C(C)(C)C1 | {
"ESOL (logS)": -6.4995926000000015,
"LogP": 2.891140000000002,
"Molecular Weight": 345.51200000000006,
"QED": 0.8550943208274118
} | C19H27N3OS | ['[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CC[S@](=O)C(C)(C)C1'] | [['[4*]C[8*]', '[5*]N1CC[S@](=O)C(C)(C)C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
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