smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2cccc(F)c2)CC1 | {
"ESOL (logS)": -9.528063600000003,
"LogP": 4.863700000000005,
"Molecular Weight": 405.4730000000002,
"QED": 0.6361271450096445
} | C24H24FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c... |
O=S(=O)(c1cccs1)N1CCC(n2cc(C3CC3)nn2)CC1 | {
"ESOL (logS)": -5.915403600000001,
"LogP": 2.242800000000001,
"Molecular Weight": 338.45800000000014,
"QED": 0.8572699079072333
} | C14H18N4O2S2 | ['[12*]S(=O)(=O)c1cccs1', '[5*]N1CCC([15*])CC1', '[9*]n1cc([14*])nn1', '[15*]C1CC1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[9*]n1cc([14*])nn1', '[5*]N1CCC([15*])CC1', ['9', '15']], ['[9*]n1cc([14*])nn1', '[15*]C1CC1', ['14', '15']]] |
CC(C)n1ncnc1C[C@@H](C(=O)[O-])c1cccc(Br)c1 | {
"ESOL (logS)": -6.3701723999999995,
"LogP": 1.6976999999999995,
"Molecular Weight": 337.197,
"QED": 0.8325900120853098
} | C14H15BrN3O2- | ['[8*]C(C)C', '[9*]n1ncnc1[14*]', '[8*]C[C@H]([8*])C(=O)[O-]', '[16*]c1cccc(Br)c1'] | [['[8*]C(C)C', '[9*]n1ncnc1[14*]', ['8', '9']], ['[8*]C[C@H]([8*])C(=O)[O-]', '[9*]n1ncnc1[14*]', ['8', '14']], ['[8*]C[C@H]([8*])C(=O)[O-]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CC(C)(C)OC(=O)NCCCNc1nc(N)n2nc(-c3ccco3)nc2n1 | {
"ESOL (logS)": -6.806877,
"LogP": 1.6881999999999997,
"Molecular Weight": 374.4050000000001,
"QED": 0.548437421386105
} | C16H22N8O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1nc(N)n2nc([14*])nc2n1', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)n2nc([14*])nc2n1', ['5', '14']], ['[14*]c1nc(N)n2nc([14*])nc2n1', '[14*]c1ccc... |
Cc1cnn(CCC(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)c1 | {
"ESOL (logS)": -8.1097212,
"LogP": 3.1388200000000017,
"Molecular Weight": 341.33299999999997,
"QED": 0.8109337788429526
} | C16H18F3N3O2 | ['[9*]n1cc(C)cn1', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
[N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O | {
"ESOL (logS)": -8.132208,
"LogP": -0.5968000000000004,
"Molecular Weight": 526.1600000000002,
"QED": 0.10129330704352427
} | C9H14FN6O13P3 | ['[13*][C@@H]1O[C@@]([13*])(N=[N+]=[N-])[C@@H](O)[C@H]1F', '[4*]C[8*]', '[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[9*]n1ccc(N)nc1=O'] | [['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@@]([13*])(N=[N+]=[N-])[C@@H](O)[C@H]1F', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@@]([13*])(N=[N+]=[N-])[C@@H](O)[C@H]1F', ['9', '13']]] |
Oc1nc(CN2CCN(Cc3ccccc3)CC2)nc2sc3c(c12)CCC3 | {
"ESOL (logS)": -6.715347400000003,
"LogP": 3.203400000000002,
"Molecular Weight": 380.5170000000002,
"QED": 0.753271647251069
} | C21H24N4OS | ['[14*]c1nc(O)c2c3c(sc2n1)CCC3', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(O)c2c3c(sc2n1)CCC3', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccc(COc2ccc(-c3nnco3)cc2)cc1F | {
"ESOL (logS)": -7.221472800000002,
"LogP": 3.2413000000000016,
"Molecular Weight": 328.29900000000004,
"QED": 0.6694277420992676
} | C17H13FN2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnco1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[14*]c1nnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(-n2cc(C(=O)N3CCC(C)CC3)nn2)ccc1F | {
"ESOL (logS)": -4.5603482,
"LogP": 2.586920000000001,
"Molecular Weight": 302.35299999999995,
"QED": 0.8565229434007898
} | C16H19FN4O | ['[16*]c1ccc(F)c(C)c1', '[9*]n1cc([14*])nn1', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(F)c(C)c1', ['9', '16']]] |
COCCc1ccc(OCC(O)CNCCC(=O)Nc2ccc(C3=NNC(=O)CC3C)cc2)cc1 | {
"ESOL (logS)": -13.045033199999999,
"LogP": 2.0936999999999997,
"Molecular Weight": 482.58100000000013,
"QED": 0.32457938179813867
} | C26H34N4O5 | ['[3*]OC', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc(C2=NNC(=O)CC2C)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C2=NNC(=O)CC2C)cc1', ... |
C=CCc1ccccc1OCC(=O)N1CCNCC1 | {
"ESOL (logS)": -5.6622804,
"LogP": 1.2256999999999998,
"Molecular Weight": 260.33699999999993,
"QED": 0.8095608429726184
} | C15H20N2O2 | ['[8*]CC=C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCNCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCNCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CC=C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=S(=O)(O)c1cccc2c(N=Nc3ccc(O)c4ncccc34)cccc12 | {
"ESOL (logS)": -6.880352400000002,
"LogP": 4.755700000000003,
"Molecular Weight": 379.3970000000001,
"QED": 0.3937086737661226
} | C19H13N3O4S | ['O=S(=O)(O)c1cccc2c(N=Nc3ccc(O)c4ncccc34)cccc12'] | [] |
Cn1c(CNc2ccc(-n3ccnn3)cc2)nc2ccccc21 | {
"ESOL (logS)": -5.967656400000001,
"LogP": 2.7661000000000007,
"Molecular Weight": 304.357,
"QED": 0.6295904501942514
} | C17H16N6 | ['[14*]c1nc2ccccc2n1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCCN1C(=O)C(Cc2cccc(F)c2)Oc2ccc(N)cc21 | {
"ESOL (logS)": -6.472430000000001,
"LogP": 3.154600000000001,
"Molecular Weight": 314.36000000000007,
"QED": 0.8820654775778652
} | C18H19FN2O2 | ['[13*]C1Oc2ccc(N)cc2N(CCC)C1=O', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[8*]C[8*]', '[13*]C1Oc2ccc(N)cc2N(CCC)C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NC4CCCCC4)cc3)ncc2F)c1 | {
"ESOL (logS)": -14.826071600000006,
"LogP": 6.546600000000004,
"Molecular Weight": 566.7280000000004,
"QED": 0.116990266603446
} | C28H31FN6O2S2 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]NC(=S)S[11*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]NC(=S)S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc... |
COc1cc(-c2cc(=O)oc3c(O)c(O)ccc23)cc(OC)c1OC | {
"ESOL (logS)": -6.165887800000001,
"LogP": 2.897000000000001,
"Molecular Weight": 344.31900000000013,
"QED": 0.5544698366998677
} | C18H16O7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[16*]c1cc(=O)oc2c(O)c(O)ccc12', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[16*]c1cc([16*])c([16*])c([16*])c1', '[16*]c1cc(=O)oc2c(O)c(O)ccc12', ['16', '16']]] |
Cc1cc(CNC(=O)CN(C)S(=O)(=O)c2ccccc2)c(C)o1 | {
"ESOL (logS)": -7.1907648,
"LogP": 1.8333399999999997,
"Molecular Weight": 336.41300000000007,
"QED": 0.8726898429630845
} | C16H20N2O4S | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']]] |
Cc1ccccc1OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 | {
"ESOL (logS)": -6.146366000000001,
"LogP": 2.15032,
"Molecular Weight": 374.4620000000002,
"QED": 0.605979962047477
} | C19H22N2O4S | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
N/C(=N\c1ccc2[nH]cc(-c3ccncc3)c2c1)c1cccs1 | {
"ESOL (logS)": -6.4310030000000005,
"LogP": 4.328400000000002,
"Molecular Weight": 318.405,
"QED": 0.4359732810315687
} | C18H14N4S | ['[16*]c1c[nH]c2ccc(/N=C(\\N)c3cccs3)cc12', '[16*]c1ccncc1'] | [['[16*]c1c[nH]c2ccc(/N=C(\\N)c3cccs3)cc12', '[16*]c1ccncc1', ['16', '16']]] |
Cc1ccccc1CC(C)NC(=O)COc1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -8.1123308,
"LogP": 2.2201200000000005,
"Molecular Weight": 326.3960000000001,
"QED": 0.8183725415814148
} | C19H22N2O3 | ['[16*]c1ccccc1C', '[4*]C(C)C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N[S+]([O-])c3cccc(Oc4ccc(C)cc4)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1 | {
"ESOL (logS)": -19.968666600000006,
"LogP": 8.01794000000001,
"Molecular Weight": 747.9619999999999,
"QED": 0.10408252987074874
} | C43H49N5O5S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[S+]([O-])c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[5*]N[S+]([O-])c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N... |
O=C(NCC(O)c1cccs1)C1CCCCC1 | {
"ESOL (logS)": -5.6020154,
"LogP": 2.4780000000000006,
"Molecular Weight": 253.36699999999993,
"QED": 0.8657734165399037
} | C13H19NO2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1cccs1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]CC([8*])O', '[14*]c1cccs1', ['8', '14']]] |
O=C1CCC(C(=O)Nc2ccccc2-c2ccccc2)N1 | {
"ESOL (logS)": -5.1535684,
"LogP": 2.5707000000000004,
"Molecular Weight": 280.327,
"QED": 0.9075076214908033
} | C17H16N2O2 | ['[13*]C1CCC(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
COC(=O)C(C)NP(=O)(N1CC1)N1CC1 | {
"ESOL (logS)": -4.6442736,
"LogP": -0.1232000000000002,
"Molecular Weight": 233.20799999999994,
"QED": 0.4055107982754979
} | C8H16N3O3P | ['[3*]OC', '[1*]C(=O)C(C)NP(=O)(N1CC1)N1CC1'] | [['[1*]C(=O)C(C)NP(=O)(N1CC1)N1CC1', '[3*]OC', ['1', '3']]] |
Cc1cc(C)n(-c2ccnc(N3CCN(c4ccccc4)CC3)n2)n1 | {
"ESOL (logS)": -5.379063600000001,
"LogP": 2.605740000000001,
"Molecular Weight": 334.4270000000001,
"QED": 0.7368184987029255
} | C19H22N6 | ['[9*]n1nc(C)cc1C', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1nc(C)cc1C', '[14*]c1ccnc([14*])n1', ['9', '14']]] |
O=C(CSc1ncccn1)NCc1ccccc1F | {
"ESOL (logS)": -6.2046548,
"LogP": 2.0242,
"Molecular Weight": 277.324,
"QED": 0.6708536111927011
} | C13H12FN3OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O | {
"ESOL (logS)": -10.143335800000001,
"LogP": 5.246100000000003,
"Molecular Weight": 487.1440000000001,
"QED": 0.48457282355411846
} | C18H17Br2NO5 | ['[8*]C(C)C', '[16*]c1ccc(O)c([16*])c1', '[3*]O[3*]', '[16*]c1cc(Br)c([16*])c(Br)c1', '[5*]N[5*]', '[1*]C(=O)CC(=O)O'] | [['[1*]C(=O)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(Br)c([16*])c(Br)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(Br)c([16*])c(Br)c1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc1nnnn1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.632941400000001,
"LogP": 3.491200000000002,
"Molecular Weight": 379.91700000000003,
"QED": 0.8047742541848293
} | C17H22ClN5OS | ['[15*][C@@H]1CCCC[C@@H]1C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(Cl)cc1'] | [['[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*]', '[15*][C@@H]1CCCC[C@@H]1C', ['5', '15']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC2=CC(C)(C)N([O])C2(C)C)c1=O | {
"ESOL (logS)": -7.600204000000002,
"LogP": 3.098600000000001,
"Molecular Weight": 414.5300000000002,
"QED": 0.7606028670953151
} | C22H32N5O3 | ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', '[15*]C1CCCC1', '[8*]CC1=CC(C)(C)N([O])C1(C)C'] | [['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', ['8', '9']], ['[8*]CC1=CC(C)(C)N([O])C1(C)C', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', ['8', '9']], ['[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', '[15*]C1CCCC1', ['14', '15']]] |
CC(CNc1nccc2occc12)Cn1cccn1 | {
"ESOL (logS)": -6.479790800000001,
"LogP": 2.772500000000001,
"Molecular Weight": 256.30899999999997,
"QED": 0.7622812225735692
} | C14H16N4O | ['[4*]CC(C)C[8*]', '[5*]N[5*]', '[14*]c1nccc2occc12', '[9*]n1cccn1'] | [['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccc2occc12', ['5', '14']], ['[4*]CC(C)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
CCCCCCCCOC(=N)NC(=N)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -10.202635400000002,
"LogP": 4.588140000000003,
"Molecular Weight": 324.8560000000001,
"QED": 0.32057979043221674
} | C16H25ClN4O | ['[4*]CCCCCCCC', '[3*]OC(=N)NC(=N)N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC(=N)NC(=N)N[5*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]OC(=N)NC(=N)N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
COc1cccc(CNC(=O)[C@@H](Cc2ccc3c(c2)OCO3)[C@@H](CO)Cc2ccc3c(c2)OCO3)c1 | {
"ESOL (logS)": -11.885255000000004,
"LogP": 3.478900000000002,
"Molecular Weight": 491.54000000000036,
"QED": 0.44839116319450883
} | C28H29NO7 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](C[8*])[C@H](C[8*])CO', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)[C@@H](C[8*])[C@H](C[8*])CO', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)[C@@H](C[8*])[C@H](C[8*])CO', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[1*]C(=O)[C@@H](C[8*])[C@H](C[... |
Cc1cccc2c(=O)c(NC(=O)NCCN3CCOCC3)c[nH]c12 | {
"ESOL (logS)": -5.1992442,
"LogP": 1.2902199999999995,
"Molecular Weight": 330.3880000000001,
"QED": 0.7883525792441485
} | C17H22N4O3 | ['[16*]c1c[nH]c2c(C)cccc2c1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1c[nH]c2c(C)cccc2c1=O', ['5', '16']]] |
CCOc1cc(C(=O)c2cccc(N)c2)cc(N)c1OCC | {
"ESOL (logS)": -7.4942416000000005,
"LogP": 2.8794000000000013,
"Molecular Weight": 300.35800000000006,
"QED": 0.6323925452537039
} | C17H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(N)c1', '[6*]C([6*])=O', '[16*]c1cccc(N)c1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(N)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(N)c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(N)c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccc(N)c1', ['6', '16']]] |
COc1cc(CN(C)[C@@H]2COC[C@H]2c2ccc(F)cc2)cc(OC)c1 | {
"ESOL (logS)": -8.335665800000001,
"LogP": 3.457300000000002,
"Molecular Weight": 345.41400000000004,
"QED": 0.8022791287061941
} | C20H24FNO3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[15*][C@@H]1COC[C@H]1[15*]', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[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*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@@H]1COC[C@H]1[15*]', ['5', '15']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[15*][C@@H]1COC[C@H]1[15*]', '[16*]c1ccc(F... |
CCC(=Cc1nc(Cc2noc(C)n2)no1)c1ccc(C)cc1 | {
"ESOL (logS)": -7.343042600000002,
"LogP": 3.610840000000003,
"Molecular Weight": 310.357,
"QED": 0.7160587690497687
} | C17H18N4O2 | ['[7*]=C(CC)c1ccc(C)cc1', '[7*]=Cc1nc([14*])no1', '[8*]C[8*]', '[14*]c1noc(C)n1'] | [['[7*]=C(CC)c1ccc(C)cc1', '[7*]=Cc1nc([14*])no1', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1nc([14*])no1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
O=C(O)CCCCCCCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 | {
"ESOL (logS)": -12.148491600000003,
"LogP": 4.675200000000006,
"Molecular Weight": 412.43800000000016,
"QED": 0.41405892304096886
} | C23H24O7 | ['[4*]CCCCCCCC(=O)O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)c2c(O)cc(O)cc2o1'] | [['[3*]O[3*]', '[4*]CCCCCCCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1cc(=O)c2c(O)cc(O)cc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOCCC1(CNC(=O)c2cn[nH]c2C)CCCC1 | {
"ESOL (logS)": -7.956180400000001,
"LogP": 2.434920000000001,
"Molecular Weight": 279.38400000000007,
"QED": 0.7532964341488493
} | C15H25N3O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[15*]C1([15*])CCCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cn[nH]c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn[nH]c1C', ['6', '16']], ['[4*]CC[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']]] |
COc1ccc(CC(=O)N/N=C/C=C/c2ccc3c(c2)OCO3)cc1OC | {
"ESOL (logS)": -8.599963800000001,
"LogP": 2.790400000000001,
"Molecular Weight": 368.3890000000002,
"QED": 0.6005785713486413
} | C20H20N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[7*]=C/C=N/NC(=O)C[8*]', '[7*]=Cc1ccc2c(c1)OCO2', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=C/C=N/NC(=O)C[8*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']], ['[7*]=C/C=N/NC(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1cc(C)c(C2C(=O)N3CCOCCN3C2=O)c(C)c1 | {
"ESOL (logS)": -2.9959711999999996,
"LogP": 1.3114599999999996,
"Molecular Weight": 288.347,
"QED": 0.7321893902769264
} | C16H20N2O3 | ['[16*]c1c(C)cc(C)cc1C', '[15*]C1C(=O)N2CCOCCN2C1=O'] | [['[15*]C1C(=O)N2CCOCCN2C1=O', '[16*]c1c(C)cc(C)cc1C', ['15', '16']]] |
Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C=O)CC4)Cc4ccccc4)CCCC3)sc2c1 | {
"ESOL (logS)": -13.851169400000005,
"LogP": 4.534020000000004,
"Molecular Weight": 560.7640000000004,
"QED": 0.33776425505567126
} | C32H40N4O3S | ['[14*]c1cc2ccc(C)cc2s1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[C@H]([4*])C[8*]', '[5*]N1CCN(C=O)CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C[8*]', '[5*]N1CCN(C=O)CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(C)cc2s1', ['6', '14']], ['[1*]C(... |
Cc1cc(CN(CC(C)C)[C@@H](CC(=O)O)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O | {
"ESOL (logS)": -14.685152200000005,
"LogP": 4.989320000000005,
"Molecular Weight": 519.0130000000004,
"QED": 0.3982878560205818
} | C27H32ClFN2O5 | ['[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*][C@H]([8*])CC(=O)O', '[16*]c1ccc(Cl)c(F)c1', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1C(=O)CCC1=O'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@H]([8*])CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)CCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]... |
Cc1cc(=O)c(C(=O)NC2CCC(O)CC2)nn1-c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.682964800000001,
"LogP": 2.59302,
"Molecular Weight": 395.38100000000003,
"QED": 0.8368667183511129
} | C19H20F3N3O3 | ['[9*]n1nc([14*])c(=O)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)cc1C', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])c(=O)cc1C', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=S(=O)(NCCOc1ccc2c(c1)OCO2)c1cccs1 | {
"ESOL (logS)": -7.0032575999999995,
"LogP": 1.8340999999999998,
"Molecular Weight": 327.38300000000004,
"QED": 0.8195686574060398
} | C13H13NO5S2 | ['[12*]S(=O)(=O)c1cccs1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']]] |
COC(=O)c1cc(-c2ccc(Cl)cc2)nn1CCO | {
"ESOL (logS)": -5.3933202,
"LogP": 1.9823999999999997,
"Molecular Weight": 280.711,
"QED": 0.8700216245577034
} | C13H13ClN2O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(Cl)cc1', '[8*]CCO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]CCO', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCCCC#Cc1cnc2nc(N)[nH]c(=O)c2n1 | {
"ESOL (logS)": -2.8935839999999997,
"LogP": 0.8370000000000002,
"Molecular Weight": 243.26999999999998,
"QED": 0.6012491411179827
} | C12H13N5O | ['CCCCC#Cc1cnc2nc(N)[nH]c(=O)c2n1'] | [] |
COc1ccc(CNc2ncc(Br)cc2N)cc1 | {
"ESOL (logS)": -6.234319800000001,
"LogP": 3.0470000000000006,
"Molecular Weight": 308.17900000000003,
"QED": 0.9111853174568556
} | C13H14BrN3O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncc(Br)cc1N'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Br)cc1N', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1 | {
"ESOL (logS)": -8.1255152,
"LogP": 1.3331999999999997,
"Molecular Weight": 482.51600000000025,
"QED": 0.5191857728179444
} | C24H27FN6O4 | ['[3*]OC', '[9*]n1c(=O)cnc2ccc([16*])cc21', '[4*]CC[8*]', '[5*]N1CC[C@@H]([15*])[C@@H](F)C1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc2c(n1)NC(=O)CO2'] | [['[3*]OC', '[9*]n1c(=O)cnc2ccc([16*])cc21', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CC[C@@H]([15*])[C@@H](F)C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC[C@@H]([15*])[C@@H](F)C1', ['5', '15']], ['[4*]CC[8*]', '[9*]n1c(=O)cnc2ccc([16*])cc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc2c(n1)N... |
COC(=O)Cn1cc(-c2nnco2)c2ccccc21 | {
"ESOL (logS)": -4.4334527999999995,
"LogP": 1.8642999999999998,
"Molecular Weight": 257.249,
"QED": 0.6696841504965418
} | C13H11N3O3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', '[14*]c1nnco1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[14*]c1nnco1', '[9*]n1cc([16*])c2ccccc21', ['14', '16']]] |
CCC(c1nc2ccccc2c(=O)n1-c1cccc(C)c1)N(Cc1ccccc1)C(=O)Nc1c(C(C)C)cccc1C(C)C | {
"ESOL (logS)": -15.5576176,
"LogP": 9.12632,
"Molecular Weight": 586.7800000000002,
"QED": 0.18727487793041678
} | C38H42N4O2 | ['[4*]C([8*])CC', '[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1cccc(C)c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[4*]C([8*])CC', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '14']], ['[4*]C[8... |
Cc1nc2cc(C(=O)N3CCN(C)CC3)ccc2n1C | {
"ESOL (logS)": -2.8042539999999994,
"LogP": 1.2693199999999998,
"Molecular Weight": 272.352,
"QED": 0.7848067524442903
} | C15H20N4O | ['[16*]c1ccc2c(c1)nc(C)n2C', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc(C)n2C', ['6', '16']]] |
COc1cccc(Sc2cccc3nc(N)nc(N)c23)c1 | {
"ESOL (logS)": -5.2429202,
"LogP": 2.9539999999999997,
"Molecular Weight": 298.37100000000004,
"QED": 0.7727273348722132
} | C15H14N4OS | ['[3*]OC', '[16*]c1cccc([16*])c1', '[11*]S[11*]', '[16*]c1cccc2nc(N)nc(N)c12'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[11*]S[11*]', '[16*]c1cccc([16*])c1', ['11', '16']], ['[11*]S[11*]', '[16*]c1cccc2nc(N)nc(N)c12', ['11', '16']]] |
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO | {
"ESOL (logS)": -2.6493332,
"LogP": -1.4542999999999995,
"Molecular Weight": 219.28099999999998,
"QED": 0.4645740538240355
} | C10H21NO4 | ['[4*]CCCC', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1[13*]', '[8*]CO'] | [['[4*]CCCC', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1[13*]', ['8', '13']]] |
Cc1ccccc1COc1ccnc(Nc2ccc(C#N)cc2)n1 | {
"ESOL (logS)": -7.612415800000003,
"LogP": 3.979300000000003,
"Molecular Weight": 316.36400000000003,
"QED": 0.7706520033382006
} | C19H16N4O | ['[16*]c1ccccc1C', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccc3nccnc3c2)c1 | {
"ESOL (logS)": -8.356152600000003,
"LogP": 5.1532000000000036,
"Molecular Weight": 436.3930000000001,
"QED": 0.4633172179429094
} | C23H15F3N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nccnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2nccnc2c1', ['6', '16']], ['[8*]C(F)(F)F',... |
CNS(=O)(=O)c1cccc(NC(=O)NCC(F)(F)F)c1 | {
"ESOL (logS)": -5.139422,
"LogP": 1.2784999999999997,
"Molecular Weight": 311.28499999999997,
"QED": 0.7825391907482093
} | C10H12F3N3O3S | ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[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']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']]] |
O=C1NCc2c[nH]c3cccc1c23 | {
"ESOL (logS)": -1.5986783999999996,
"LogP": 1.4113,
"Molecular Weight": 172.18699999999998,
"QED": 0.6196591268948661
} | C10H8N2O | ['O=C1NCc2c[nH]c3cccc1c23'] | [] |
O=C(NCCCO)c1ccccc1C(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.6106024,
"LogP": 2.683200000000001,
"Molecular Weight": 317.77200000000005,
"QED": 0.6356433893531294
} | C17H16ClNO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
C[C@H](NC(=O)N1CC[C@@H]([NH+]2CCCC2)C1)c1ccc(-n2ccnc2)cc1 | {
"ESOL (logS)": -5.547180600000001,
"LogP": 1.3959000000000008,
"Molecular Weight": 354.478,
"QED": 0.8719749069348868
} | C20H28N5O+ | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC[C@@H]([15*])C1', '[5*][NH+]1CCCC1', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*][NH+]1CCCC1', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16'... |
CCCN(CC1CC1)C(=O)Nc1ccccc1CC(N)=O | {
"ESOL (logS)": -8.0421788,
"LogP": 2.3683,
"Molecular Weight": 289.3790000000001,
"QED": 0.808243493190143
} | C16H23N3O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]CC(N)=O', '[16*]c1ccccc1[16*]', ['8',... |
COCCN(C)C(=O)c1ccc(NC(C)=O)cc1 | {
"ESOL (logS)": -5.686789600000001,
"LogP": 1.3634,
"Molecular Weight": 250.298,
"QED": 0.8581242529843573
} | C13H18N2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C#CC(C)OC(=O)CCN1C(=O)CCc2cc(F)ccc21 | {
"ESOL (logS)": -5.6934342000000004,
"LogP": 2.0599,
"Molecular Weight": 289.306,
"QED": 0.629413699437307
} | C16H16FNO3 | ['[4*]C(C)C#C', '[3*]O[3*]', '[1*]C(=O)CCN1C(=O)CCc2cc(F)ccc21'] | [['[1*]C(=O)CCN1C(=O)CCc2cc(F)ccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C#C', ['3', '4']]] |
C=C[C@H](OC(C)=O)c1ccccc1 | {
"ESOL (logS)": -4.5809169999999995,
"LogP": 2.476800000000001,
"Molecular Weight": 176.215,
"QED": 0.5220709579820279
} | C11H12O2 | ['[4*][C@H]([8*])C=C', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H]([8*])C=C', ['3', '4']], ['[4*][C@H]([8*])C=C', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(CC2C(Cc3ccc4c(c3)OCO4)COC2O)cc(OC)c1OC | {
"ESOL (logS)": -8.755745600000001,
"LogP": 2.8073000000000006,
"Molecular Weight": 402.44300000000015,
"QED": 0.7632247875436721
} | C22H26O7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[15*]C1COC(O)C1[15*]', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[15*]C1COC(O)C1[15*]', ['8', '15']], ['[8*]C[8*]', '[15*]C1COC(O)C1[15*]', ['8', '15']], ['[8*]C[8*]', '[16*]c1cc([... |
Cc1cccc(N2CCN(C(=O)COc3ccc4c(c3)CCC4)CC2C)c1 | {
"ESOL (logS)": -7.1297184000000025,
"LogP": 3.599820000000003,
"Molecular Weight": 364.4890000000002,
"QED": 0.8309896043523088
} | C23H28N2O2 | ['[16*]c1cccc(C)c1', '[5*]N1CCN([5*])C(C)C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[5*]N1CCN([5*])C(C)C1', '[16*]c1cccc(C)c1', ['5', '16']]] |
CC12CCC(=O)N1C(C(=O)Nc1nc3c(F)cc(F)cc3s1)CS2 | {
"ESOL (logS)": -5.0836016000000015,
"LogP": 2.9670000000000014,
"Molecular Weight": 369.41800000000006,
"QED": 0.8841140450328769
} | C15H13F2N3O2S2 | ['[13*]C1CSC2(C)CCC(=O)N12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(F)cc(F)cc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(F)cc(F)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CSC2(C)CCC(=O)N12', ['6', '13']]] |
CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccncc3)c2)o1)C1CCCCC1 | {
"ESOL (logS)": -10.502947200000003,
"LogP": 3.6963000000000026,
"Molecular Weight": 474.5610000000003,
"QED": 0.4607894334442167
} | C27H30N4O4 | ['[5*]NC', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1', '[15*]C1CCCCC1'] | [['[1*]C(=O)[C@H]([4*])[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccn... |
Cc1oc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1 | {
"ESOL (logS)": -6.5296284,
"LogP": 3.014920000000001,
"Molecular Weight": 348.424,
"QED": 0.9209454524064181
} | C17H20N2O4S | ['[12*]S(=O)(=O)c1cc([16*])c(C)o1', '[5*]N1CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cc([16*])c(C)o1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])c(C)o1', ['6', '16']]] |
CC(Cc1nc(-c2ccccc2)no1)NC(=O)N1CCC(C(C)O)C1 | {
"ESOL (logS)": -6.523710000000001,
"LogP": 2.0799,
"Molecular Weight": 344.4150000000002,
"QED": 0.8663672318944985
} | C18H24N4O3 | ['[4*]C(C)C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[8*]C(C)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)O', '[5*]N1CCC([15*])C1', ['8', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CN(CC1CCCN(c2ccc3nccn3n2)C1)C(=O)OC(C)(C)C | {
"ESOL (logS)": -5.577709400000002,
"LogP": 2.8126000000000007,
"Molecular Weight": 345.4470000000002,
"QED": 0.8558483377629588
} | C18H27N5O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[14*]c1ccc2nccn2n1', '[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*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1ccc2nccn2n1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
O=C(CN1CCN(CC(F)F)CC1)Nc1cccc2ccccc12 | {
"ESOL (logS)": -7.019398400000002,
"LogP": 2.6610000000000005,
"Molecular Weight": 333.38200000000006,
"QED": 0.9137111743748422
} | C18H21F2N3O | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]CC(F)F', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']]] |
O=C(Cc1ccccc1)NCc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -6.7318946,
"LogP": 3.564300000000002,
"Molecular Weight": 293.28799999999995,
"QED": 0.9171689671649964
} | C16H14F3NO | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(CSCC(=O)NN=Cc1ccccc1O)NN=Cc1ccccc1O | {
"ESOL (logS)": -8.3316666,
"LogP": 1.4314,
"Molecular Weight": 386.4330000000001,
"QED": 0.403663397047068
} | C18H18N4O4S | ['[4*]CC(=O)NN=Cc1ccccc1O', '[11*]S[11*]', '[4*]CC(=O)NN=Cc1ccccc1O'] | [['[4*]CC(=O)NN=Cc1ccccc1O', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)NN=Cc1ccccc1O', '[11*]S[11*]', ['4', '11']]] |
C=C(C)CN(CC)C(=O)Cn1cnc2c(cnn2C)c1=O | {
"ESOL (logS)": -5.2872998,
"LogP": 0.5546,
"Molecular Weight": 289.33900000000006,
"QED": 0.7537077699491503
} | C14H19N5O2 | ['[4*]CC(=C)C', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(=C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']]] |
Cc1ccc2ncc(C(=O)NCC(=O)OCc3ccccc3)n2c1 | {
"ESOL (logS)": -6.481812,
"LogP": 2.11592,
"Molecular Weight": 323.352,
"QED": 0.7300463427292191
} | C18H17N3O3 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C(=O)N[C@H]1CCCCNC1=O)c1ccc(S(=O)(=O)/C=C/C#N)cc1 | {
"ESOL (logS)": -6.475607800000001,
"LogP": 1.5600799999999997,
"Molecular Weight": 389.4770000000001,
"QED": 0.7415130492521023
} | C19H23N3O4S | ['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', '[15*][C@H]1CCCCNC1=O', '[16*]c1ccc(S(=O)(=O)/C=C/C#N)cc1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CCCCNC1=O', ['5', '15']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1ccc(S(=O)(=O)/C=C/C#N)cc1', ['8', '16']]] |
COc1cccc(C2(O)CCC3CN(C(C)=O)CC32)c1 | {
"ESOL (logS)": -3.8789505999999996,
"LogP": 1.7711,
"Molecular Weight": 275.3479999999999,
"QED": 0.8946582490158368
} | C16H21NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CC2CCC([15*])(O)C2C1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CC2CCC([15*])(O)C2C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CC2CCC([15*])(O)C2C1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
N#Cc1c(C2CCC2)nn(-c2ccc(C(F)(F)F)cn2)c1N | {
"ESOL (logS)": -4.7238422,
"LogP": 3.007480000000001,
"Molecular Weight": 307.279,
"QED": 0.9244528390170134
} | C14H12F3N5 | ['[9*]n1nc([14*])c(C#N)c1N', '[15*]C1CCC1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1nc([14*])c(C#N)c1N', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[9*]n1nc([14*])c(C#N)c1N', '[15*]C1CCC1', ['14', '15']]] |
Cc1c(Cc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1-c1cnn(C)c1 | {
"ESOL (logS)": -7.291363600000002,
"LogP": 4.009820000000002,
"Molecular Weight": 380.8350000000001,
"QED": 0.580206627921479
} | C20H17ClN4O2 | ['[9*]n1c(C)c([16*])c2ccc(Cl)cc21', '[8*]C[8*]', '[14*]c1cccc([14*])n1', '[6*]C(=O)O', '[16*]c1cnn(C)c1'] | [['[6*]C(=O)O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c2ccc(Cl)cc21', ['8', '16']], ['[9*]n1c(C)c([16*])c2ccc(Cl)cc21', '[16*]c1cnn(C)c1', ['9', '16']]] |
Cc1csc(CNC(=O)Nc2ncccc2C)n1 | {
"ESOL (logS)": -4.8507788000000005,
"LogP": 2.4766400000000006,
"Molecular Weight": 262.338,
"QED": 0.8926076940707282
} | C12H14N4OS | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
C=CCNC(=O)C(C)Oc1ccc(Cl)cc1C(C)O | {
"ESOL (logS)": -7.260845,
"LogP": 2.462800000000001,
"Molecular Weight": 283.755,
"QED": 0.7886668245083266
} | C14H18ClNO3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[8*]C(C)O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)O', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
COc1cccc(C2(O)CCN(C(=O)Cc3cccnc3)CC2)c1 | {
"ESOL (logS)": -5.8436822,
"LogP": 2.1429,
"Molecular Weight": 326.396,
"QED": 0.9349447999434123
} | C19H22N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCC([15*])(O)CC1', '[1*]C(=O)C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
Cc1ccc(C)c(S(=O)(=O)Nc2[nH]nc(-c3ccncc3)c2C)c1 | {
"ESOL (logS)": -6.541617600000001,
"LogP": 3.1977600000000015,
"Molecular Weight": 342.4240000000001,
"QED": 0.7619841116277672
} | C17H18N4O2S | ['[12*]S(=O)(=O)c1cc(C)ccc1C', '[5*]N[5*]', '[14*]c1n[nH]c([14*])c1C', '[16*]c1ccncc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])c1C', ['5', '14']], ['[14*]c1n[nH]c([14*])c1C', '[16*]c1ccncc1', ['14', '16']]] |
Cn1cccc1-c1cn(Cc2ccccc2)cc1N | {
"ESOL (logS)": -5.3224476,
"LogP": 3.1241000000000003,
"Molecular Weight": 251.333,
"QED": 0.762427929893666
} | C16H17N3 | ['[14*]c1cccn1C', '[9*]n1cc([16*])c(N)c1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cc([16*])c(N)c1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cccn1C', '[9*]n1cc([16*])c(N)c1', ['14', '16']]] |
COCCN1CCC2(CCN(S(C)(=O)=O)CC2)C1=O | {
"ESOL (logS)": -4.277734000000001,
"LogP": -0.09309999999999885,
"Molecular Weight": 290.38500000000005,
"QED": 0.7254026145986302
} | C12H22N2O4S | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCC2(CC1)CCN([10*])C2=O', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N1CCC2(CC1)CCN([10*])C2=O', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]CC[8*]', '[5*]N1CCC2(CC1)CCN([10*])C2=O', ['8', '10']]] |
C[C@H]1CN(Cc2ccccn2)CC[C@H]1[NH2+][C@@H]1c2ccccc2CC[C@H]1C | {
"ESOL (logS)": -6.778056000000001,
"LogP": 3.179000000000001,
"Molecular Weight": 350.5300000000001,
"QED": 0.9185501854470842
} | C23H32N3+ | ['[5*]N1CC[C@@H]([15*])[C@@H](C)C1', '[4*]C[8*]', '[14*]c1ccccn1', '[5*][NH2+][C@@H]1c2ccccc2CC[C@H]1C'] | [['[4*]C[8*]', '[5*]N1CC[C@@H]([15*])[C@@H](C)C1', ['4', '5']], ['[5*][NH2+][C@@H]1c2ccccc2CC[C@H]1C', '[5*]N1CC[C@@H]([15*])[C@@H](C)C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(C)c1=O | {
"ESOL (logS)": -4.998058200000003,
"LogP": -0.01179999999999759,
"Molecular Weight": 451.53100000000023,
"QED": 0.5544829048362474
} | C23H29N7O3 | ['[5*]N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)NC(=O)N1CCN(CC(=O)N2CCCC2)CC1 | {
"ESOL (logS)": -3.7637776000000005,
"LogP": 0.3444000000000016,
"Molecular Weight": 282.388,
"QED": 0.8121952923364653
} | C14H26N4O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CC(C)Oc1nnc(SCC(=O)NC2CC2)s1 | {
"ESOL (logS)": -6.581454599999999,
"LogP": 1.696,
"Molecular Weight": 273.383,
"QED": 0.7991762619088723
} | C10H15N3O2S2 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc([14*])s1', ['3', '14']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
Cc1ccn(Cc2ncc(-c3ccc(Cl)cc3)o2)c(=O)c1C#N | {
"ESOL (logS)": -5.882294000000002,
"LogP": 3.385100000000002,
"Molecular Weight": 325.7550000000001,
"QED": 0.7396593327307674
} | C17H12ClN3O2 | ['[9*]n1ccc(C)c(C#N)c1=O', '[8*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[9*]n1ccc(C)c(C#N)c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)ccc2n1 | {
"ESOL (logS)": -8.1212604,
"LogP": 2.1966,
"Molecular Weight": 383.4520000000001,
"QED": 0.5734135035086252
} | C20H25N5O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', '[9*]n1nc([14*])c([16*])c1N', '[8*]CC(C)(C)CO', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '14']], ['[6*]C(N)=O', '[9*]n1nc([14*])c([16*])c1N', ['6', '16']], ['[8*]CC(C)(C)CO', '[9*]n1nc([14*])c([16*])c1N', ['8', '9']], ['[9*]n1nc([14*])c([16*])c1N', '[14*]c1ccc2cc([16*])ccc2n1', ['14', '16']]] |
N#C/C(=C/c1cc[nH]c1)C(N)=S | {
"ESOL (logS)": -2.9157397999999994,
"LogP": 1.2077799999999999,
"Molecular Weight": 177.23199999999997,
"QED": 0.40512471767002367
} | C8H7N3S | ['[7*]=C(C#N)C(N)=S', '[7*]=Cc1cc[nH]c1'] | [['[7*]=C(C#N)C(N)=S', '[7*]=Cc1cc[nH]c1', ['7', '7']]] |
COc1ccc(CCN(C(C)=O)c2nc(C)cs2)cc1OC | {
"ESOL (logS)": -7.8670884,
"LogP": 3.0643200000000013,
"Molecular Weight": 320.41400000000004,
"QED": 0.8206419306117079
} | C16H20N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[14*]c1nc(C)cs1', '[3*]OC'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(=O)c1cnc(N(C)Cc2c(C)noc2C)nc1C | {
"ESOL (logS)": -5.508990600000001,
"LogP": 2.22886,
"Molecular Weight": 274.324,
"QED": 0.7960209973609266
} | C14H18N4O2 | ['[6*]C(C)=O', '[14*]c1ncc([16*])c(C)n1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncc([16*])c(C)n1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1ncc([16*])c(C)n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1ccc(C(=O)N(C)Cc2c(C)noc2C)cn1 | {
"ESOL (logS)": -4.831963599999999,
"LogP": 2.26706,
"Molecular Weight": 259.30899999999997,
"QED": 0.8480009110971857
} | C14H17N3O2 | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC | {
"ESOL (logS)": -8.062807600000001,
"LogP": 3.3717000000000024,
"Molecular Weight": 331.39300000000003,
"QED": 0.45923405498944847
} | C17H17NO4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]SC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[11*... |
Cc1cc(C)n(CCCNC(=O)c2c(N)cnn2C)n1 | {
"ESOL (logS)": -5.1258490000000005,
"LogP": 0.6357399999999997,
"Molecular Weight": 276.34400000000005,
"QED": 0.7838589014007946
} | C13H20N6O | ['[9*]n1nc(C)cc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c(N)cnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(N)cnn1C', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C(N)=O)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)ON1CCCN | {
"ESOL (logS)": -20.069121600000003,
"LogP": 1.6150000000000035,
"Molecular Weight": 653.818,
"QED": 0.08957878237209026
} | C32H55N5O9 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([C@H]2ON(CCCN)[C@H]([13*])[C@@H]2[15*])[C@@H](O)[C@H]1O', '[6*]C(N)=O', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(N)=O', '[13*][C@@H]1O[C@H]([C@H]2ON(CCCN)[C@H]([13*])[C@@H]2[15*])[C@@H](O)[C@H]1O', ['6', '15']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([C@H]2ON(CCCN)[C@H]([13*])[C@@H]2[15*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc... |
O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccccc1 | {
"ESOL (logS)": -6.715318000000001,
"LogP": 2.5322000000000005,
"Molecular Weight": 329.36000000000007,
"QED": 0.728332293407442
} | C15H12FN5OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCC(OC)C(=O)Nc1ccc(N2CCCCC2)c2ccncc12 | {
"ESOL (logS)": -7.500871600000001,
"LogP": 3.5886000000000022,
"Molecular Weight": 327.428,
"QED": 0.9116639017398737
} | C19H25N3O2 | ['[1*]C(=O)C([4*])CC', '[3*]OC', '[5*]N[5*]', '[16*]c1ccc([16*])c2cnccc12', '[5*]N1CCCCC1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2cnccc12', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])c2cnccc12', ['5', '16']]] |
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