smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(/C=N/Nc2ccccc2C(=O)O)cc(Br)c1O | {
"ESOL (logS)": -7.359859600000002,
"LogP": 3.3075000000000014,
"Molecular Weight": 365.18300000000005,
"QED": 0.5587030552615047
} | C15H13BrN2O4 | ['[3*]OC', '[16*]c1ccccc1N/N=C/c1cc([16*])c(O)c(Br)c1', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1ccccc1N/N=C/c1cc([16*])c(O)c(Br)c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1N/N=C/c1cc([16*])c(O)c(Br)c1', ['6', '16']]] |
Oc1ccccc1-c1nc(Nc2ccc(OCCN3CCCCC3)cc2)c2ccccc2n1 | {
"ESOL (logS)": -10.758132400000004,
"LogP": 5.610700000000005,
"Molecular Weight": 440.54700000000025,
"QED": 0.3891988127195349
} | C27H28N4O2 | ['[16*]c1ccccc1O', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1O', ['14', '16']]] |
CC(O)c1nc2cc(F)ccc2n1-c1ccccc1N | {
"ESOL (logS)": -4.370092,
"LogP": 2.8001000000000005,
"Molecular Weight": 271.295,
"QED": 0.7043532519184943
} | C15H14FN3O | ['[8*]C(C)O', '[9*]n1c([14*])nc2cc(F)ccc21', '[16*]c1ccccc1N'] | [['[8*]C(C)O', '[9*]n1c([14*])nc2cc(F)ccc21', ['8', '14']], ['[9*]n1c([14*])nc2cc(F)ccc21', '[16*]c1ccccc1N', ['9', '16']]] |
Cc1nc(NCCSc2nnnn2C)c2ccsc2n1 | {
"ESOL (logS)": -5.8742042,
"LogP": 1.7274199999999997,
"Molecular Weight": 307.408,
"QED": 0.5675411370185781
} | C11H13N7S2 | ['[14*]c1nc(C)nc2sccc12', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)nc2sccc12', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
O=C(O)c1ccc(C(O)CNc2cc(Br)cc3[nH]ncc23)cc1 | {
"ESOL (logS)": -7.341035000000001,
"LogP": 3.169100000000001,
"Molecular Weight": 376.21000000000004,
"QED": 0.548455256074579
} | C16H14BrN3O3 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[4*]CC([8*])O', '[5*]N[5*]', '[16*]c1cc(Br)cc2[nH]ncc12'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)cc2[nH]ncc12', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCc1ccccc1)c1cnc2nc(NC3CCCCC3)ccc2c1O | {
"ESOL (logS)": -7.872352000000003,
"LogP": 4.010000000000003,
"Molecular Weight": 376.4600000000002,
"QED": 0.6262203926087658
} | C22H24N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1ccc2c(O)c([16*])cnc2n1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2c(O)c([16*])cnc2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc2c(O)c([16*])cnc2n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCCCCN(C(=O)c1c(F)cccc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -17.005194200000005,
"LogP": 8.779700000000005,
"Molecular Weight": 584.8360000000001,
"QED": 0.24400171723833108
} | C36H54F2N2O2 | ['[4*]CCCCCCCCCC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCCCCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
Cc1cccc(C(=O)NCC(=O)OCc2ccccc2)n1 | {
"ESOL (logS)": -6.1465816,
"LogP": 1.86322,
"Molecular Weight": 284.315,
"QED": 0.8509612377863354
} | C16H16N2O3 | ['[14*]c1cccc(C)n1', '[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*]c1cccc(C)n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4cc(-c5cnc([C@@H]6[C@@H]7CC[C@@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)sc43)c2)[nH]1)C(C)C | {
"ESOL (logS)": -15.917051800000007,
"LogP": 7.311400000000007,
"Molecular Weight": 794.979,
"QED": 0.11387636574105577
} | C42H50N8O6S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', '[14*]c1cnc([14*])[nH]1', '[14*]c1cc2ccc3cc([16*])ccc3c2s1', '[14*]c1cnc([14*])[nH]1', '[5*]N1[C@H]2CC[C@H](C2)[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1[C@H]2CC[C@H](C2)[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']],... |
O=c1cc(-c2ccccc2)nc(-n2[nH]c3c(c2=O)CCCC3)[nH]1 | {
"ESOL (logS)": -3.9663752000000003,
"LogP": 1.7946999999999997,
"Molecular Weight": 308.34100000000007,
"QED": 0.7568697231680414
} | C17H16N4O2 | ['[14*]c1cc(=O)[nH]c([14*])n1', '[16*]c1ccccc1', '[9*]n1[nH]c2c(c1=O)CCCC2'] | [['[9*]n1[nH]c2c(c1=O)CCCC2', '[14*]c1cc(=O)[nH]c([14*])n1', ['9', '14']], ['[14*]c1cc(=O)[nH]c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccccc1NC(=O)c1ccc(-c2nc(C)n[nH]2)cc1 | {
"ESOL (logS)": -6.231556800000001,
"LogP": 3.0410200000000014,
"Molecular Weight": 308.34099999999995,
"QED": 0.7760818365076159
} | C17H16N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nc(C)n[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc(C)n[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nc2ccccc2n1CC(=O)N1CCNCC1 | {
"ESOL (logS)": -3.0808225999999994,
"LogP": 0.7765199999999999,
"Molecular Weight": 258.32499999999993,
"QED": 0.8656377578235517
} | C14H18N4O | ['[9*]n1c(C)nc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N1CCNCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCNCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']]] |
CCOC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C)c1CC | {
"ESOL (logS)": -9.335208000000002,
"LogP": 3.756320000000003,
"Molecular Weight": 399.47200000000015,
"QED": 0.6085871523429789
} | C20H21N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc(C)c([16*])c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2ccccc12', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2ccccc12', ['3', '14']], ['[5*]N[5*]', '[14*]c1sc(C)c([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c([16*]... |
Cc1cnc(NC(=O)c2ccc(-n3ccnc3)cc2)s1 | {
"ESOL (logS)": -5.247330400000001,
"LogP": 2.889520000000001,
"Molecular Weight": 284.34400000000005,
"QED": 0.8041698360530473
} | C14H12N4OS | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
C/C(=N\NC(=O)c1snnc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.149624800000001,
"LogP": 2.6191000000000004,
"Molecular Weight": 359.28900000000004,
"QED": 0.5124631749324071
} | C12H8F3N5O3S | ['[6*]C(=O)N/N=C(\\C)c1ccc([N+](=O)[O-])cc1', '[14*]c1nnsc1[14*]', '[8*]C(F)(F)F'] | [['[6*]C(=O)N/N=C(\\C)c1ccc([N+](=O)[O-])cc1', '[14*]c1nnsc1[14*]', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1nnsc1[14*]', ['8', '14']]] |
O=C(NO)c1cccc(OCc2ccc(-c3ccccc3)cc2)c1 | {
"ESOL (logS)": -7.742540000000003,
"LogP": 4.051600000000003,
"Molecular Weight": 319.36,
"QED": 0.5507665840375816
} | C20H17NO3 | ['[6*]C(=O)NO', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(=O)NO', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cc(C)c(-c2noc([C@@H]3CC3(F)F)n2)cc1NC(=O)c1cnc2ccccn12 | {
"ESOL (logS)": -7.633160400000002,
"LogP": 4.376040000000002,
"Molecular Weight": 409.3960000000001,
"QED": 0.5408155243512256
} | C21H17F2N5O2 | ['[16*]c1cc([16*])c(C)cc1C', '[14*]c1noc([14*])n1', '[15*][C@@H]1CC1(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccn12', ['6', '14']], ['[14*]c1noc([14*])n1', '[15*][C@@H]1CC1(F)F', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1cc([16*])c(C)cc1C', ['14', '16']]] |
CCOC(=O)c1ccc(NC(=O)C2(O)CCCC2)cc1 | {
"ESOL (logS)": -5.450730999999999,
"LogP": 2.1068999999999996,
"Molecular Weight": 277.31999999999994,
"QED": 0.826416551990628
} | C15H19NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(O)CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1(O)CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3cccc(C)c3C)cc2)nc(C)n1 | {
"ESOL (logS)": -9.777982800000004,
"LogP": 3.917080000000003,
"Molecular Weight": 454.55200000000025,
"QED": 0.5599205170102353
} | C23H26N4O4S | ['[14*]c1cc(C)nc(C)n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(C)c1C'] | [['[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*]c1cccc(C)c1C', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCOCC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1 | {
"ESOL (logS)": -27.0994607,
"LogP": 4.51947000000001,
"Molecular Weight": 1166.4829999999995,
"QED": 0.02302298606215271
} | C58H73N10O10S3+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc2c([16*])c3ccc(=[N+](CC)CC)cc-3oc2c1', '[12*]S(=O)(=O)c1ccc([16*])c(S(=O)(=O)[O-])c1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc(=N)n1C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[9*]n1cc([14*])[n+](C)c1', '[8*]C[8*]', ... | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)... |
Cc1ccc(NC(=O)c2cnn(C)c2-n2cccc2)cc1C(F)(F)F | {
"ESOL (logS)": -6.277535200000002,
"LogP": 3.790320000000002,
"Molecular Weight": 348.32800000000003,
"QED": 0.7829031510926279
} | C17H15F3N4O | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', '[9*]n1cccc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(C)c([16*])c1', ['8', '16']], ['[9*]n1cccc1', '[14*]c1c([16*])cnn1C', ['9', '14']]] |
CC(=O)Nc1ccc(SCC(=O)N2CCCCCC2)nn1 | {
"ESOL (logS)": -5.531834399999999,
"LogP": 1.9296999999999997,
"Molecular Weight": 308.407,
"QED": 0.8602556392248021
} | C14H20N4O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1ccc([14*])nn1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']]] |
COc1cccc(C(C#N)N(C)C(=O)C2CCCCC2)c1 | {
"ESOL (logS)": -6.455630400000002,
"LogP": 3.298580000000002,
"Molecular Weight": 286.375,
"QED": 0.85301861263928
} | C17H22N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C([8*])C#N', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C([8*])C#N', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Nc1nc(N)c2c(n1)NC(=O)CC2c1cccs1 | {
"ESOL (logS)": -2.3473800000000002,
"LogP": 1.1765999999999999,
"Molecular Weight": 261.31,
"QED": 0.7140999661724977
} | C11H11N5OS | ['Nc1nc(N)c2c(n1)NC(=O)CC2c1cccs1'] | [] |
CC(C)Cc1nc2oc3c(NCCCN4CCOCC4)ncnc3c2c2c1CCC2 | {
"ESOL (logS)": -9.294322800000003,
"LogP": 3.5924000000000023,
"Molecular Weight": 409.5340000000003,
"QED": 0.5976653506188557
} | C23H31N5O2 | ['[8*]CC(C)C', '[14*]c1nc2oc3c([14*])ncnc3c2c2c1CCC2', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2oc3c([14*])ncnc3c2c2c1CCC2', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nc2oc3c([14*])ncnc3c2c2c1CCC2', ['8', '14']]] |
CC(=O)c1c(C)nc(C)nc1SCC(=O)Nc1ccc(C)cc1C | {
"ESOL (logS)": -7.568920800000003,
"LogP": 3.6436800000000025,
"Molecular Weight": 343.45200000000006,
"QED": 0.5096377635173653
} | C18H21N3O2S | ['[6*]C(C)=O', '[14*]c1nc(C)nc(C)c1[16*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[6*]C(C)=O', '[14*]c1nc(C)nc(C)c1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(C)nc(C)c1[16*]', ['11', '14']]] |
C=C1CC(C(C)C)(C(C)C)OC1=O | {
"ESOL (logS)": -3.9184196,
"LogP": 2.540300000000001,
"Molecular Weight": 182.26299999999995,
"QED": 0.48430846883996725
} | C11H18O2 | ['[13*]C1([13*])CC(=C)C(=O)O1', '[8*]C(C)C', '[8*]C(C)C'] | [['[8*]C(C)C', '[13*]C1([13*])CC(=C)C(=O)O1', ['8', '13']], ['[8*]C(C)C', '[13*]C1([13*])CC(=C)C(=O)O1', ['8', '13']]] |
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)CCC1=O | {
"ESOL (logS)": -6.375468600000001,
"LogP": 1.2571199999999998,
"Molecular Weight": 393.4650000000002,
"QED": 0.7586353393302616
} | C18H23N3O5S | ['[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)CCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)CCC1=O', ['8', '10']]] |
Cc1cc(O)c(C2=NN(S(N)(=O)=O)C(c3ccc(N(C)C)cc3)C2)c(C)c1Cl | {
"ESOL (logS)": -6.902530800000003,
"LogP": 3.0830400000000013,
"Molecular Weight": 422.9380000000002,
"QED": 0.7902390217291435
} | C19H23ClN4O3S | ['[13*]C1CC(c2c(O)cc(C)c(Cl)c2C)=NN1S(N)(=O)=O', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[13*]C1CC(c2c(O)cc(C)c(Cl)c2C)=NN1S(N)(=O)=O', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1ccc(CNC(=O)N(C)CCc2cccs2)cn1 | {
"ESOL (logS)": -7.4410526,
"LogP": 2.535800000000001,
"Molecular Weight": 305.40299999999996,
"QED": 0.8920498002535142
} | C15H19N3O2S | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]... |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1CC(=O)C=CC1=O | {
"ESOL (logS)": -22.2391062,
"LogP": 10.689499999999992,
"Molecular Weight": 518.8260000000004,
"QED": 0.179411757342261
} | C36H54O2 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CC[8*]', '[15*]C1CC(=O)C=CC1=O'] | [['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CC[8*]', ['7', '7'... |
COCCN(CC(=O)N(C)C)c1nc(C)nc2[nH]ccc12 | {
"ESOL (logS)": -6.1990126,
"LogP": 0.8073200000000003,
"Molecular Weight": 291.355,
"QED": 0.8521602319635193
} | C14H21N5O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C', '[14*]c1nc(C)nc2[nH]ccc12'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)nc2[nH]ccc12', ['5', '14']]] |
O=C(/C=C/c1ccnc(Cl)c1)N1CCC[C@H](c2nccs2)C1 | {
"ESOL (logS)": -6.140699800000001,
"LogP": 3.6109000000000027,
"Molecular Weight": 333.844,
"QED": 0.6364282084006997
} | C16H16ClN3OS | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccnc(Cl)c1', '[5*]N1CCC[C@H]([15*])C1', '[14*]c1nccs1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccnc(Cl)c1', ['7', '7']], ['[14*]c1nccs1', '[5*]N1CCC[C@H]([15*])C1', ['14', '15']]] |
COc1cc2c(Nc3ccccc3F)ncnc2c(OC)c1OC | {
"ESOL (logS)": -7.348981200000002,
"LogP": 3.5383000000000013,
"Molecular Weight": 329.33100000000013,
"QED": 0.7722355535731622
} | C17H16FN3O3 | ['[3*]OC', '[14*]c1ncnc2c([16*])c([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccccc1F', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[14*]c1ncnc2c([16*])c([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2c([16*])c([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2c([16*])c([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])c([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '1... |
CC(CO)(CO)NC(=O)Nc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -5.3261959999999995,
"LogP": 1.8581999999999999,
"Molecular Weight": 293.15000000000003,
"QED": 0.6836622980987476
} | C11H14Cl2N2O3 | ['[4*]C(C)(CO)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(CO)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
Cc1c(-c2ccc(F)cc2)n[nH]c1C(=O)NCCCCCCS | {
"ESOL (logS)": -9.802636200000002,
"LogP": 3.7442200000000025,
"Molecular Weight": 335.44800000000015,
"QED": 0.5082601482507813
} | C17H22FN3OS | ['[14*]c1n[nH]c([14*])c1C', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCS'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCS', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c([14*])c1C', ['6', '14']], ['[14*]c1n[nH]c([14*])c1C', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1[N+](=O)[O-] | {
"ESOL (logS)": -8.358937200000002,
"LogP": 1.8747999999999996,
"Molecular Weight": 454.4860000000003,
"QED": 0.4773972498503548
} | C17H18N4O7S2 | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]NC1=NCCC1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', ['5', '12']], ['[5*]NC1=NCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']]] |
CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cccc(OC)c1OC | {
"ESOL (logS)": -8.275238400000003,
"LogP": 3.284600000000002,
"Molecular Weight": 406.44200000000023,
"QED": 0.6286845429728168
} | C22H22N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cccc([16*])c1[16*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[1*]C(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[1*]C(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cccc([16*])c1[16*]', ['3', '16']]] |
CNCc1cc(-c2ccc3c(N)cc4n[nH]c(=O)n4c3c2)cs1 | {
"ESOL (logS)": -4.8731784,
"LogP": 2.2058999999999997,
"Molecular Weight": 325.397,
"QED": 0.5387003016892781
} | C16H15N5OS | ['[5*]NC', '[4*]C[8*]', '[14*]c1cc([16*])cs1', '[16*]c1ccc2c(N)cc3n[nH]c(=O)n3c2c1'] | [['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])cs1', ['8', '14']], ['[14*]c1cc([16*])cs1', '[16*]c1ccc2c(N)cc3n[nH]c(=O)n3c2c1', ['16', '16']]] |
COc1cccc(OCC(=O)Nc2cc(N3CCCC3)ncn2)c1 | {
"ESOL (logS)": -7.1787334000000005,
"LogP": 2.1029,
"Molecular Weight": 328.37200000000007,
"QED": 0.8749933470720993
} | C17H20N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1cc([14*])ncn1', ['5', '14']]] |
O=[N+]([O-])c1ccc(NC(=S)NCc2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -6.818015800000001,
"LogP": 3.7348000000000017,
"Molecular Weight": 321.789,
"QED": 0.5099584888364003
} | C14H12ClN3O2S | ['[16*]c1ccc([N+](=O)[O-])cc1', '[5*]NC(=S)N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O | {
"ESOL (logS)": -6.157440600000001,
"LogP": 2.4343,
"Molecular Weight": 530.6180000000003,
"QED": 0.37131235402537754
} | C28H38N2O8 | ['[3*]OC', '[15*][C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C=C(C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1[15*])C2=O', '[3*]OC', '[3*]O[3*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*][C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C=C(C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1[15*])C2=O', ['3', '15']], ['[3*]OC', '[15*][C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C=C(C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1[15*])C2=O', ['3', '15']], ['... |
Cc1ccc(=O)n(CCCCC(=O)Nc2ccccc2N)c1 | {
"ESOL (logS)": -7.3453083999999995,
"LogP": 2.5479199999999995,
"Molecular Weight": 299.3740000000001,
"QED": 0.6354123302473389
} | C17H21N3O2 | ['[9*]n1cc(C)ccc1=O', '[1*]C(=O)CCCC[8*]', '[5*]N[5*]', '[16*]c1ccccc1N'] | [['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C(=O)CCCC[8*]', '[9*]n1cc(C)ccc1=O', ['8', '9']]] |
CCc1c(C)nc2ncnn2c1Nc1ccc(F)cc1 | {
"ESOL (logS)": -5.159080400000001,
"LogP": 2.8778200000000007,
"Molecular Weight": 271.299,
"QED": 0.7954851621276794
} | C14H14FN5 | ['[8*]CC', '[14*]c1c([16*])c(C)nc2ncnn12', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[14*]c1c([16*])c(C)nc2ncnn12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]CC', '[14*]c1c([16*])c(C)nc2ncnn12', ['8', '16']]] |
C#CCCCC(=O)OCC[C@@H]1C(=O)NC(=C)/C=C/C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1[C@H](C)CCCCCC | {
"ESOL (logS)": -14.7769266,
"LogP": 3.7029000000000023,
"Molecular Weight": 587.7579999999999,
"QED": 0.16958211140227683
} | C32H49N3O7 | ['[1*]C(=O)CCCC#C', '[3*]O[3*]', '[4*]CC[8*]', '[13*][C@@H]1NC(=O)[C@@H](C)NC(=O)/C=C/C(=C)NC(=O)[C@@H]([15*])[C@H]([13*])OC1=O', '[8*]C(C)C', '[8*][C@H](C)CCCCCC'] | [['[1*]C(=O)CCCC#C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[8*]C(C)C', '[13*][C@@H]1NC(=O)[C@@H](C)NC(=O)/C=C/C(=C)NC(=O)[C@@H]([15*])[C@H]([13*])OC1=O', ['8', '13']], ['[8*][C@H](C)CCCCCC', '[13*][C@@H]1NC(=O)[C@@H](C)NC(=O)/C=C/C(=C)NC(=O)[C@@H]([15*])[C@H]([13*])OC1=O', ['8', '13']], [... |
COc1ccc(-n2nnc(C(=O)Nc3cccc(OC)c3)c2C)cc1 | {
"ESOL (logS)": -6.968364000000002,
"LogP": 2.845220000000001,
"Molecular Weight": 338.36700000000013,
"QED": 0.7738085547237598
} | C18H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nnc([14*])c1C', '[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*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCCOc1ccccc1C(N)CC(C)C | {
"ESOL (logS)": -7.6727518,
"LogP": 3.521300000000002,
"Molecular Weight": 221.34399999999994,
"QED": 0.7973304387692243
} | C14H23NO | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(N)CC(C)C'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C(N)CC(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CN1CCN(C(=O)c2cccc(C3=Nc4ccc(C#Cc5ccccc5)cc4NC(=O)C3)c2)CC1 | {
"ESOL (logS)": -6.338138600000004,
"LogP": 3.937000000000003,
"Molecular Weight": 462.5530000000002,
"QED": 0.5870901099193822
} | C29H26N4O2 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[16*]c1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1', ['6', '16']]] |
Cc1ccc(S(=O)(=O)N2CCN(CC(C)C#N)CC2)cc1 | {
"ESOL (logS)": -5.3624278,
"LogP": 1.4609999999999999,
"Molecular Weight": 307.41900000000004,
"QED": 0.844580482608148
} | C15H21N3O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCN([5*])CC1', '[4*]CC(C)C#N'] | [['[4*]CC(C)C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']]] |
CC(C)CN(NC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1nc(C#N)ncc1Cl | {
"ESOL (logS)": -9.156431600000001,
"LogP": 4.013580000000003,
"Molecular Weight": 463.8510000000001,
"QED": 0.5542697659275485
} | C20H17ClF3N7O | ['[6*]C(=O)NN(CC(C)C)c1nc(C#N)ncc1Cl', '[16*]c1ccc([16*])cc1', '[9*]n1ccc([14*])n1', '[8*]C(F)(F)F'] | [['[6*]C(=O)NN(CC(C)C)c1nc(C#N)ncc1Cl', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[9*]n1ccc([14*])n1', ['8', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(=O)c1cccc(NC(=O)COc2ccc(-c3nnco3)cc2)c1 | {
"ESOL (logS)": -7.772198,
"LogP": 2.9567000000000014,
"Molecular Weight": 337.335,
"QED": 0.6950128900205852
} | C18H15N3O4 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnco1'] | [['[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']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1nnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cn1c2ccccc2n2c(=O)n(CC(=O)N3CCCCC3)nc12 | {
"ESOL (logS)": -3.4969642000000003,
"LogP": 1.0001999999999998,
"Molecular Weight": 313.3610000000001,
"QED": 0.7088367576460457
} | C16H19N5O2 | ['[9*]n1nc2n(C)c3ccccc3n2c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2n(C)c3ccccc3n2c1=O', ['8', '9']]] |
NC(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -12.640795800000003,
"LogP": 3.694300000000002,
"Molecular Weight": 461.5140000000002,
"QED": 0.34290354764469755
} | C27H27NO6 | ['[1*]C(=O)CC(N)(CC([1*])=O)C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(N)(CC([1*])=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC(N)(CC([1*])=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC(N)(CC([1*])=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], [... |
C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(O)CC[C@@H]2c1cn(Cc2ccc(Cl)cc2)nn1 | {
"ESOL (logS)": -6.2229,
"LogP": 1.6107999999999993,
"Molecular Weight": 548.0800000000002,
"QED": 0.33756303636364315
} | C28H38ClN3O6 | ['[15*][C@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]4([15*])[C@H]3[C@H](O)C[C@]12C', '[8*]CO', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CO', '[15*][C@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]4([15*])[C@H]3[C@H](O)C[C@]12C', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[15*][C@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]4([15*])[C@H]3... |
CCCc1nc(CN2CCOCC2C2CC2)no1 | {
"ESOL (logS)": -5.7969729999999995,
"LogP": 1.6329,
"Molecular Weight": 251.32999999999996,
"QED": 0.7958505110490163
} | C13H21N3O2 | ['[8*]CCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
COCCN1CC[C@@H](O)[C@@H]1Cc1ccccc1 | {
"ESOL (logS)": -5.560768400000001,
"LogP": 1.3106999999999993,
"Molecular Weight": 235.32700000000003,
"QED": 0.8350151293667357
} | C14H21NO2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CC[C@@H](O)[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CC[C@@H](O)[C@@H]1[13*]', ['4', '5']], ['[8*]C[8*]', '[5*]N1CC[C@@H](O)[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)CC1COC(=O)N1 | {
"ESOL (logS)": -2.7285202,
"LogP": 1.1409,
"Molecular Weight": 143.186,
"QED": 0.6291315298800266
} | C7H13NO2 | ['[8*]CC(C)C', '[13*]C1COC(=O)N1'] | [['[8*]CC(C)C', '[13*]C1COC(=O)N1', ['8', '13']]] |
O=C(O)[C@H](Cc1ccccc1)N/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1 | {
"ESOL (logS)": -9.447405200000002,
"LogP": 3.606900000000002,
"Molecular Weight": 411.4610000000001,
"QED": 0.5821966167473295
} | C25H21N3O3 | ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccccc1', '[5*]N/C=C1\\C(=O)N([10*])N=C1c1ccccc1', '[16*]c1ccccc1'] | [['[4*][C@@H](C[8*])C(=O)O', '[5*]N/C=C1\\C(=O)N([10*])N=C1c1ccccc1', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']], ['[5*]N/C=C1\\C(=O)N([10*])N=C1c1ccccc1', '[16*]c1ccccc1', ['10', '16']]] |
CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(C)C | {
"ESOL (logS)": -24.053530600000006,
"LogP": 6.346200000000008,
"Molecular Weight": 903.1330000000002,
"QED": 0.04407883257853574
} | C56H62N4O7 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])([8*])O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])([8*])O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C[C@H](O)[C@@H]([4*])... |
CC(=O)Nc1nc(C(=O)OC2CC3CCC2(C)C3(C)C)cs1 | {
"ESOL (logS)": -5.851119000000001,
"LogP": 3.4731000000000023,
"Molecular Weight": 322.43,
"QED": 0.8652068617227177
} | C16H22N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CC2CCC1(C)C2(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CC2CCC1(C)C2(C)C', ['3', '15']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCOCC2)cc1C | {
"ESOL (logS)": -6.6535620000000035,
"LogP": 2.994640000000002,
"Molecular Weight": 370.4740000000003,
"QED": 0.8419979834360555
} | C20H22N2O3S | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1cccs1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1cccs1', ['7', '7']]] |
CCOC(=O)C(NC)c1nc2cc(N(C)C)ccc2o1 | {
"ESOL (logS)": -5.8793708,
"LogP": 1.7173999999999998,
"Molecular Weight": 277.324,
"QED": 0.8392905304845273
} | C14H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', '[5*]NC', '[14*]c1nc2cc([16*])ccc2o1', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])[8*]', '[5*]NC', ['4', '5']], ['[5*]N(C)C', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[1*]C(=O)C([4*])[8*]', '[14*]c1nc2cc([16*])ccc2o1', ['8', '14']]] |
O=C(Nc1ccccc1N1CCOCC1)c1cccc(Oc2ccccc2)c1 | {
"ESOL (logS)": -8.409242000000003,
"LogP": 4.567800000000004,
"Molecular Weight": 374.44,
"QED": 0.7108572761410491
} | C23H22N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1ccccc1-c1ccccc1C(=O)N1CCc2c(nc[nH]c2=O)C1 | {
"ESOL (logS)": -5.052099000000001,
"LogP": 2.9438200000000005,
"Molecular Weight": 345.40200000000004,
"QED": 0.7764752460185783
} | C21H19N3O2 | ['[16*]c1ccccc1C', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCc2c(nc[nH]c2=O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c(nc[nH]c2=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[16*]c1ccccc1C', '[16*]c1ccccc1[16*]', ['16', '16']]] |
Cn1c(=O)oc2cc(NC(=O)NCCc3ccc(F)cc3F)ccc21 | {
"ESOL (logS)": -6.3049472,
"LogP": 2.7739000000000003,
"Molecular Weight": 347.321,
"QED": 0.7619073775377583
} | C17H15F2N3O3 | ['[16*]c1ccc2c(c1)oc(=O)n2C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)n2C', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | {
"ESOL (logS)": -32.58318400000002,
"LogP": -4.386459999999979,
"Molecular Weight": 1994.2990000000002,
"QED": 0.007632285588178465
} | C92H124N26O21S2 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H]... | [['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5... |
COc1ccc(F)cc1NC(=O)NC(C)c1nnc2ccccn12 | {
"ESOL (logS)": -6.118488000000001,
"LogP": 2.7597000000000014,
"Molecular Weight": 329.33500000000004,
"QED": 0.7711172060268383
} | C16H16FN5O2 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]C([8*])C', '[14*]c1nnc2ccccn12', ['8', '14']]] |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3C)CS[C@H]12)c1csc(N)n1 | {
"ESOL (logS)": -6.485782800000003,
"LogP": -1.2241799999999958,
"Molecular Weight": 488.55100000000016,
"QED": 0.21268544361655972
} | C20H20N6O5S2 | ['[1*]C(=O)/C(=N\\OC)c1csc(N)n1', '[5*]N[5*]', '[15*][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3C)CS[C@H]12'] | [['[1*]C(=O)/C(=N\\OC)c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3C)CS[C@H]12', ['5', '15']]] |
C[C@H](NC(=O)CNC(=O)c1cccs1)c1cccc(N2CCCC2)c1 | {
"ESOL (logS)": -7.962334800000002,
"LogP": 2.9555000000000007,
"Molecular Weight": 357.4790000000002,
"QED": 0.835510750302717
} | C19H23N3O2S | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*][C@H]([8*])C', '[16*]c1cccc([1... |
Cc1ccc(NC(=O)c2ccc(CSc3nccc(C)n3)cc2)cc1 | {
"ESOL (logS)": -8.298611000000003,
"LogP": 4.638040000000004,
"Molecular Weight": 349.45900000000006,
"QED": 0.5385098562813334
} | C20H19N3OS | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nccc(C)n1', ['11', '14']]] |
O=C(NCCN1CCOCC1)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1 | {
"ESOL (logS)": -8.447613400000002,
"LogP": 3.1868000000000016,
"Molecular Weight": 433.5370000000001,
"QED": 0.5057034032935618
} | C23H23N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1cccc([16*])c1', '[14*]c1ccc2ncc([14*])n2n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1ccc2ncc([14*])n2n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1ccc2ncc([14*])n2n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCOC(=O)CN=C(S)N(Cc1ccc(C)cc1)Cc1ccc(C)o1 | {
"ESOL (logS)": -9.285920000000003,
"LogP": 3.7475400000000034,
"Molecular Weight": 360.47900000000016,
"QED": 0.3535992488746327
} | C19H24N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CN=C(S)N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1', '[4*]C[8*]', '[14*]c1ccc(C)o1'] | [['[1*]C(=O)CN=C(S)N([5*])[5*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[1*]C(=O)CN=C(S)N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[1*]C(=O)CN=C(S)N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(NCc1ccncc1)Nc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -6.981152000000002,
"LogP": 4.070300000000002,
"Molecular Weight": 303.365,
"QED": 0.7630610631803993
} | C19H17N3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[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*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)c1ccc(N2CCN(CC(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)c(F)c1 | {
"ESOL (logS)": -10.017803400000002,
"LogP": 4.117600000000003,
"Molecular Weight": 451.5670000000001,
"QED": 0.5493981220552537
} | C25H26FN3O2S | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1cccs1', ['8', '14']], ['[4... |
Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)OCCO3)cc1 | {
"ESOL (logS)": -3.658820200000001,
"LogP": 0.006520000000000747,
"Molecular Weight": 342.3730000000001,
"QED": 0.5919946510024146
} | C14H18N2O6S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CC2(C[C@H]1[13*])OCCO2', '[6*]C(=O)NO'] | [['[5*]N1CC2(C[C@H]1[13*])OCCO2', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[6*]C(=O)NO', '[5*]N1CC2(C[C@H]1[13*])OCCO2', ['6', '13']]] |
COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(Cc3ccccc3C(F)(F)F)C2=O)cc1 | {
"ESOL (logS)": -9.650441700000002,
"LogP": 4.532970000000003,
"Molecular Weight": 469.4630000000002,
"QED": 0.5563500916111382
} | C25H22F3N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=N)NC([13*])([13*])C1=O', '[16*]c1ccc([16*])cc1', '[3*]OC', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=N)NC([13*])([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[10*]N1C(=N)NC([13*])([13*])C1=O', '[16*]c1ccc([16*]... |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CC[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -18.8770726,
"LogP": 8.671500000000007,
"Molecular Weight": 874.1979999999999,
"QED": 0.14076373083962201
} | C50H71N3O8S | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@]1(C)CC[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C1', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', ['5', '12']], ['[1*]C([6*])=O', '[15*]... |
C[C@@H]1C[C@]2(C[NH+]=C(N)N2c2ccc(Cl)cc2)CS1 | {
"ESOL (logS)": -2.519769,
"LogP": 0.8195000000000003,
"Molecular Weight": 282.82,
"QED": 0.8015311787555228
} | C13H17ClN3S+ | ['[5*]N1C(N)=[NH+]C[C@@]12CS[C@H](C)C2', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1C(N)=[NH+]C[C@@]12CS[C@H](C)C2', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CC(=O)N(C1=NN(C(C)=O)C(c2cc3ccccc3nc2Cl)S1)c1c(F)cccc1F | {
"ESOL (logS)": -7.050708600000002,
"LogP": 5.084400000000003,
"Molecular Weight": 460.8930000000001,
"QED": 0.49984129646392517
} | C21H15ClF2N4O2S | ['[1*]C(C)=O', '[5*]N([5*])C1=NN(C(C)=O)C([13*])S1', '[16*]c1cc2ccccc2nc1Cl', '[16*]c1c(F)cccc1F'] | [['[1*]C(C)=O', '[5*]N([5*])C1=NN(C(C)=O)C([13*])S1', ['1', '5']], ['[5*]N([5*])C1=NN(C(C)=O)C([13*])S1', '[16*]c1c(F)cccc1F', ['5', '16']], ['[5*]N([5*])C1=NN(C(C)=O)C([13*])S1', '[16*]c1cc2ccccc2nc1Cl', ['13', '16']]] |
CCn1c(SCC(=O)NCC(C)C)nnc1N1CCOCC1 | {
"ESOL (logS)": -7.151521800000001,
"LogP": 0.9989000000000001,
"Molecular Weight": 327.4540000000002,
"QED": 0.7534054053510223
} | C14H25N5O2S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(C)C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCOCC1', '[9*]n1c([14*])nnc1[14*]', ['5', '14']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
O=C(NCCSCCOc1ccc2ccccc2c1-c1c(OCCSCCNC(=O)c2ccco2)ccc2ccccc12)c1ccco1 | {
"ESOL (logS)": -20.977157600000005,
"LogP": 7.930000000000008,
"Molecular Weight": 680.8480000000004,
"QED": 0.09371676481671307
} | C38H36N2O6S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', '[16*]c1ccc2ccccc2c1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5'... |
Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1 | {
"ESOL (logS)": -10.866139600000004,
"LogP": 6.007320000000005,
"Molecular Weight": 494.44000000000034,
"QED": 0.5340971923659777
} | C24H25Cl2NO4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', '[16*]c1ccc(Cl)c(Cl)c1', '[8*]C[8*]', '[15*]C1CCCC1'] | [['[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[8*]C[8*]', '[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', '[16*]c1ccc(Cl)c(Cl)c1', ['13', '16']]] |
Cc1nc(C)n(CC2CN(Cc3ccccc3C#N)CCO2)n1 | {
"ESOL (logS)": -5.3852124,
"LogP": 1.6676199999999999,
"Molecular Weight": 311.38900000000007,
"QED": 0.8589903868602717
} | C17H21N5O | ['[9*]n1nc(C)nc1C', '[8*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1ccccc1C#N'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
NC(=O)C1CCCN(C(=O)c2cc3sc4ccccc4c3s2)C1 | {
"ESOL (logS)": -5.301363200000003,
"LogP": 3.453500000000002,
"Molecular Weight": 344.4610000000001,
"QED": 0.7737041483373386
} | C17H16N2O2S2 | ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cc2sc3ccccc3c2s1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2sc3ccccc3c2s1', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Cn1nnnc1SCc1ccccc1C#CCO | {
"ESOL (logS)": -3.745102399999999,
"LogP": 0.8461999999999996,
"Molecular Weight": 260.32199999999995,
"QED": 0.6544084439977588
} | C12H12N4OS | ['[14*]c1nnnn1C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1C#CCO'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1C#CCO', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
CCOc1ccc2cc(C(=O)Nc3nccs3)[nH]c2c1 | {
"ESOL (logS)": -6.2490348000000004,
"LogP": 3.2754000000000003,
"Molecular Weight": 287.344,
"QED": 0.7735377960487345
} | C14H13N3O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc2ccc([16*])cc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2ccc([16*])cc2[nH]1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2[nH]1', ['6', '14']]] |
CCOc1ccccc1[C@H](NC)[C@@H]1CN2CC[NH+]1CC2 | {
"ESOL (logS)": -4.878659800000001,
"LogP": -0.07149999999999812,
"Molecular Weight": 276.40400000000005,
"QED": 0.7886756704767632
} | C16H26N3O+ | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C([8*])[8*]', '[5*]NC', '[13*][C@@H]1CN2CC[NH+]1CC2'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]NC', ['4', '5']], ['[4*]C([8*])[8*]', '[13*][C@@H]1CN2CC[NH+]1CC2', ['8', '13']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccc(C(=O)OCc2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1 | {
"ESOL (logS)": -6.769572600000002,
"LogP": 1.9777600000000002,
"Molecular Weight": 394.44900000000024,
"QED": 0.7150931816841978
} | C18H22N2O6S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(C)noc1C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1cc2cc(NC(=O)CN(C)S(C)(=O)=O)ccc2[nH]1 | {
"ESOL (logS)": -5.1241753999999995,
"LogP": 1.3062199999999997,
"Molecular Weight": 295.364,
"QED": 0.8918066992330557
} | C13H17N3O3S | ['[16*]c1ccc2[nH]c(C)cc2c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(C)cc2c1', ['5', '16']]] |
CN(Cc1cc(F)cc(F)c1F)C(=O)C1(C)CCCCC1 | {
"ESOL (logS)": -6.390484200000002,
"LogP": 4.032700000000003,
"Molecular Weight": 299.33600000000007,
"QED": 0.7715926706706546
} | C16H20F3NO | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1F', '[1*]C([6*])=O', '[15*]C1(C)CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(C)CCCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cc(F)cc(F)c1F', ['8', '16']]] |
Clc1ccc2c(NCCNCc3ccc(-c4ccncc4)s3)ccnc2c1 | {
"ESOL (logS)": -10.291014200000001,
"LogP": 5.213400000000003,
"Molecular Weight": 394.93100000000004,
"QED": 0.42210292349732637
} | C21H19ClN4S | ['[16*]c1ccnc2cc(Cl)ccc12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[16*]c1ccncc1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1ccncc1', ['14', '16']]] |
CCn1cnnc1CNC(=O)Nc1ccccc1OCC1CC1 | {
"ESOL (logS)": -8.030692400000001,
"LogP": 2.4085,
"Molecular Weight": 315.3770000000002,
"QED": 0.8219105305249768
} | C16H21N5O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C... |
Cc1ccc(NC(=O)NC(=O)COc2c(F)c(F)cc(F)c2F)c(C)c1 | {
"ESOL (logS)": -7.025644600000001,
"LogP": 3.586940000000002,
"Molecular Weight": 370.302,
"QED": 0.6385601732750844
} | C17H14F4N2O3 | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1c(F)c(F)cc(F)c1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(F)c(F)cc(F)c1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']]] |
CCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(Cc3ccc(-c4ccccc4)cc3)c2)cc1 | {
"ESOL (logS)": -15.640836200000004,
"LogP": 6.493700000000007,
"Molecular Weight": 509.6460000000002,
"QED": 0.20427280597004613
} | C33H35NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N(C)C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']],... |
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](Cn3cc(C4CCCCN4)nn3)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -5.410564199999987,
"LogP": -7.781300000000022,
"Molecular Weight": 748.8360000000002,
"QED": 0.09987978725010524
} | C30H56N10O12 | ['[8*]CN', '[13*][C@@H]1O[C@H]([13*])[C@H](N)[C@@H](O)[C@@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1O', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[13*]C1CCCCN1', '[3*]O[3*]', '[15*][C@H]1[C@H]([15*])[C@@H](N)C[C@@H](N)[C@@H]1O', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1N', '[8*]CN'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](N)[C@@H](O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1N', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1O', ['3', '15']], ['[... |
CCOC(=O)CCNS(=O)(=O)c1ccccc1Br | {
"ESOL (logS)": -7.093261399999999,
"LogP": 1.6805999999999996,
"Molecular Weight": 336.207,
"QED": 0.8025456480775317
} | C11H14BrNO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Br'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Br', ['5', '12']]] |
C#CCNC(=O)c1ccccc1NCc1nccn1C(F)F | {
"ESOL (logS)": -7.190238999999999,
"LogP": 2.2533000000000003,
"Molecular Weight": 304.29999999999995,
"QED": 0.8048385316135477
} | C15H14F2N4O | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']... |
CCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1 | {
"ESOL (logS)": -9.551241000000001,
"LogP": 3.063600000000002,
"Molecular Weight": 353.41499999999996,
"QED": 0.7401428144312766
} | C17H20FNO4S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]CS(=O)(=O)C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CS(=O)(=O)C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[8*]CS(=O)(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCOc1ccc(C2CCCN2C(=O)c2scnc2C)cc1 | {
"ESOL (logS)": -6.909178800000001,
"LogP": 3.8275200000000025,
"Molecular Weight": 316.426,
"QED": 0.8607329331159005
} | C17H20N2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1scnc1C'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2ccccn2)CC1 | {
"ESOL (logS)": -7.142619400000001,
"LogP": 0.3455000000000015,
"Molecular Weight": 392.41200000000015,
"QED": 0.6846148044443148
} | C18H24N4O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*]... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.