smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(Nc2ncccc2S(N)(=O)=O)cc1 | {
"ESOL (logS)": -4.418639,
"LogP": 1.7810199999999998,
"Molecular Weight": 263.322,
"QED": 0.8835522555015287
} | C12H13N3O2S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[14*]c1ncccc1S(N)(=O)=O'] | [['[5*]N[5*]', '[14*]c1ncccc1S(N)(=O)=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
CC(C)Cn1ncc(C(=O)Nc2cccc(F)c2F)c1C1CC1 | {
"ESOL (logS)": -7.742611000000002,
"LogP": 3.9470000000000027,
"Molecular Weight": 319.35500000000013,
"QED": 0.9069242354662158
} | C17H19F2N3O | ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1F', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']]] |
CN1CCN(C(=O)c2ccccc2F)C(c2ccccc2)C1 | {
"ESOL (logS)": -4.899236200000002,
"LogP": 2.954600000000002,
"Molecular Weight": 298.36100000000005,
"QED": 0.8508209755591979
} | C18H19FN2O | ['[5*]N1CCN(C)CC1[13*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[5*]N1CCN(C)CC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Cc1nn(C)c2nc(N(C)Cc3cnccn3)sc12 | {
"ESOL (logS)": -4.4106992,
"LogP": 1.7646199999999999,
"Molecular Weight": 274.353,
"QED": 0.7281368286924877
} | C12H14N6S | ['[14*]c1nc2c(s1)c(C)nn2C', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnccn1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2c(s1)c(C)nn2C', ['5', '14']], ['[4*]C[8*]', '[14*]c1cnccn1', ['8', '14']]] |
CC[n+]1cccc2cc(/C=N/NC(=O)c3cccc(C(=O)N/N=C/c4ccc5c(ccc[n+]5CC)c4)n3)ccc21 | {
"ESOL (logS)": -10.818322000000002,
"LogP": 3.5306000000000024,
"Molecular Weight": 531.6200000000002,
"QED": 0.18188962802153236
} | C31H29N7O2+2 | ['[6*]C(=O)N/N=C/c1ccc2c(ccc[n+]2CC)c1', '[14*]c1cccc([14*])n1', '[6*]C(=O)N/N=C/c1ccc2c(ccc[n+]2CC)c1'] | [['[6*]C(=O)N/N=C/c1ccc2c(ccc[n+]2CC)c1', '[14*]c1cccc([14*])n1', ['6', '14']], ['[6*]C(=O)N/N=C/c1ccc2c(ccc[n+]2CC)c1', '[14*]c1cccc([14*])n1', ['6', '14']]] |
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCC(=O)c3ccccc3)N1[C@@]2(C)C(=O)OC.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.410536000000001,
"LogP": 1.8423999999999994,
"Molecular Weight": 543.5200000000003,
"QED": 0.33549285356751907
} | C23H24F3N3O7S | ['[8*]CC', '[10*]N1C(=O)[C@H]2[C@H]3CN=C(S[11*])N3[C@]([13*])(C)[C@H]2C1=O', '[4*]CC([6*])=O', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]OC', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC([6*])=O', '[10*]N1C(=O)[C@H]2[C@H]3CN=C(S[11*])N3[C@]([13*])(C)[C@H]2C1=O', ['4', '11']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]2[C@H]3CN=C(S[11*])N3[C@]([13*])(C)[C@H]2C1=O', ['6', '13']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC', '[10*]N1C(=O)[C@H]2[... |
CCOc1ccc(CNC2CCCCCCC2)cc1OC.Cl | {
"ESOL (logS)": -9.021421200000002,
"LogP": 4.718200000000005,
"Molecular Weight": 327.8959999999999,
"QED": 0.8197946040971991
} | C18H30ClNO2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCCCCCC1', '[3*]OC', 'Cl'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(Nc1nnc(C2CC2)s1)C1CCCc2ccccc21 | {
"ESOL (logS)": -5.774956800000001,
"LogP": 3.4741000000000026,
"Molecular Weight": 299.399,
"QED": 0.9437826441860051
} | C16H17N3OS | ['[1*]C(=O)C1CCCc2ccccc21', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1'] | [['[1*]C(=O)C1CCCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
Cc1nnc(-c2ccccc2Br)s1 | {
"ESOL (logS)": -4.027760600000001,
"LogP": 3.276020000000001,
"Molecular Weight": 255.14,
"QED": 0.7810248559934907
} | C9H7BrN2S | ['[14*]c1nnc(C)s1', '[16*]c1ccccc1Br'] | [['[14*]c1nnc(C)s1', '[16*]c1ccccc1Br', ['14', '16']]] |
Cc1cc(CN2CC(N3CCOCC3)C3OCCCC32)oc1C | {
"ESOL (logS)": -4.9517618,
"LogP": 1.9604399999999997,
"Molecular Weight": 320.43300000000005,
"QED": 0.8510805749172284
} | C18H28N2O3 | ['[14*]c1cc(C)c(C)o1', '[4*]C[8*]', '[5*]N1CC([15*])C2OCCCC21', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C2OCCCC21', ['4', '5']], ['[5*]N1CCOCC1', '[5*]N1CC([15*])C2OCCCC21', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc(C)c(C)o1', ['8', '14']]] |
CSc1ccc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 | {
"ESOL (logS)": -8.056432000000003,
"LogP": 4.3293000000000035,
"Molecular Weight": 352.415,
"QED": 0.5048953532143919
} | C19H16N2O3S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1oc(C)c([16*])c1C#N', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1oc(C)c([16*])c1C#N', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccc1', '[14*]c1oc(C)c([16*])c1C#N', ['9', '14']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CC(C)C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1 | {
"ESOL (logS)": -4.796629600000001,
"LogP": 2.389500000000001,
"Molecular Weight": 339.23300000000006,
"QED": 0.8301797894208209
} | C15H19BrN2O2 | ['[1*]C(=O)C(C)C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
COc1ccccc1Oc1c(NS(=O)(=O)Cc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1 | {
"ESOL (logS)": -15.687007800000003,
"LogP": 4.686700000000004,
"Molecular Weight": 666.5140000000001,
"QED": 0.17309304195047576
} | C28H24BrN7O6S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[14*]c1ncccn1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncc(Br)cn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ncc(Br)cn1', ['3', '14']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc(... |
CCN(CC)C(=O)c1n[nH]c2c(Cl)cccc12 | {
"ESOL (logS)": -5.1225744,
"LogP": 2.6983000000000006,
"Molecular Weight": 251.717,
"QED": 0.9118894778645192
} | C12H14ClN3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1n[nH]c2c(Cl)cccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2c(Cl)cccc12', ['6', '14']]] |
COC1=CC(=O)OC1C(O)c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -6.432817399999999,
"LogP": 1.2014999999999998,
"Molecular Weight": 310.302,
"QED": 0.7903902368700109
} | C15H18O7 | ['[13*]C1OC(=O)C=C1OC', '[8*]C([8*])O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[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*])O', '[13*]C1OC(=O)C=C1OC', ['8', '13']], ['[8*]C([8*])O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']]] |
Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2 | {
"ESOL (logS)": -7.140360000000002,
"LogP": 3.9867200000000027,
"Molecular Weight": 369.4720000000001,
"QED": 0.5711602418672669
} | C23H23N5 | ['[9*]n1c(C)cc2ccccc21', '[14*]c1nc([14*])c2c(n1)CCNC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)CCNC2', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(C)cc2ccccc21', '[14*]c1nc([14*])c2c(n1)CCNC2', ['9', '14']]] |
O=P(O)(CN1CCN(CP(=O)(O)c2ccccc2)CCN(CP(=O)(O)c2ccccc2)CC1)c1ccccc1 | {
"ESOL (logS)": -11.190142400000001,
"LogP": 2.5662000000000003,
"Molecular Weight": 591.5220000000002,
"QED": 0.3226346723352001
} | C27H36N3O6P3 | ['O=P(O)(CN1CCN(CP(=O)(O)c2ccccc2)CCN(CP(=O)(O)c2ccccc2)CC1)c1ccccc1'] | [] |
COc1ccc2nc(C(=O)Nc3cc(F)ccc3OC)ccc2c1 | {
"ESOL (logS)": -6.788569400000001,
"LogP": 3.6434000000000015,
"Molecular Weight": 326.32700000000006,
"QED": 0.7949590912830166
} | C18H15FN2O3 | ['[3*]OC', '[14*]c1ccc2cc([16*])ccc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', ['6', '14']]] |
NS(=O)(=O)c1cc(NC(=O)C2CCOC2)ccc1Cl | {
"ESOL (logS)": -4.159793,
"LogP": 0.9624,
"Molecular Weight": 304.755,
"QED": 0.8686663969835517
} | C11H13ClN2O4S | ['[16*]c1ccc(Cl)c(S(N)(=O)=O)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(S(N)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']]] |
Cn1cc(-c2nc(C(=O)Oc3ccc(C#N)cc3Cl)cs2)cn1 | {
"ESOL (logS)": -5.807019,
"LogP": 3.287880000000002,
"Molecular Weight": 344.783,
"QED": 0.5376492984633678
} | C15H9ClN4O2S | ['[16*]c1cnn(C)c1', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1Cl', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1', ['14', '16']]] |
COCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O | {
"ESOL (logS)": -6.374939500000002,
"LogP": 1.93219,
"Molecular Weight": 335.42900000000014,
"QED": 0.6682764907424387
} | C16H21N3O3S | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1c(=S)[nH]c2ccc([16*])cc2c1=O', '[5*]N1CCOCC1'] | [['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[5*]N1CCOCC1', '[9*]n1c(=S)[nH]c2ccc([16*])cc2c1=O', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1c(=S)[nH]c2ccc([16*])cc2c1=O', ['8', '9']]] |
Cc1cc(C(=O)Nc2cccc(C#N)c2)c2c(=O)[nH]n(C)c2n1 | {
"ESOL (logS)": -3.8305605999999996,
"LogP": 1.6939999999999995,
"Molecular Weight": 307.31300000000005,
"QED": 0.7514801391182571
} | C16H13N5O2 | ['[16*]c1cc(C)nc2c1c(=O)[nH]n2C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c1c(=O)[nH]n2C', ['6', '16']]] |
CCNc1nc(C)nc(C(=O)OCC)n1 | {
"ESOL (logS)": -4.138236999999999,
"LogP": 0.7885199999999997,
"Molecular Weight": 210.23699999999997,
"QED": 0.7401379818772841
} | C9H14N4O2 | ['[4*]CC', '[5*]N[5*]', '[14*]c1nc([14*])nc(C)n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])nc(C)n1', ['6', '14']]] |
CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1 | {
"ESOL (logS)": -11.102320200000005,
"LogP": 4.600500000000004,
"Molecular Weight": 500.64600000000036,
"QED": 0.3095655168432747
} | C24H28N4O4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]... |
COc1cc(F)ccc1C(=O)C[C@]1(O)C(=O)Nc2ccc(F)cc21 | {
"ESOL (logS)": -5.973641,
"LogP": 2.3861,
"Molecular Weight": 333.29,
"QED": 0.8426159509385307
} | C17H13F2NO4 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[6*]C(=O)C[C@]1(O)C(=O)Nc2ccc(F)cc21'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[6*]C(=O)C[C@]1(O)C(=O)Nc2ccc(F)cc21', '[16*]c1ccc(F)cc1[16*]', ['6', '16']]] |
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(F)(F)F)c1 | {
"ESOL (logS)": -5.8593124,
"LogP": 1.8824000000000003,
"Molecular Weight": 344.742,
"QED": 0.9066169438006506
} | C11H12ClF3N2O3S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]] |
NC(=O)C1CCN(C(=O)CNC(=O)c2ccsc2)CC1 | {
"ESOL (logS)": -4.3623908,
"LogP": 0.20179999999999954,
"Molecular Weight": 295.3640000000001,
"QED": 0.8308949499840496
} | C13H17N3O3S | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
Cc1ccc(C)c2sc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12 | {
"ESOL (logS)": -6.944478000000002,
"LogP": 4.933340000000003,
"Molecular Weight": 350.39900000000006,
"QED": 0.5665710895122977
} | C19H14N2O3S | ['[14*]c1cc2c(C)ccc(C)c2s1', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc2c(C)ccc(C)c2s1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C1/C(=C/c2ccc3ncccc3c2)SC(=S)N1c1ccccc1 | {
"ESOL (logS)": -6.139980400000001,
"LogP": 4.640600000000003,
"Molecular Weight": 348.45200000000006,
"QED": 0.4988726728640824
} | C19H12N2OS2 | ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc2ncccc2c1', '[16*]c1ccccc1'] | [['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc2ncccc2c1', ['7', '7']], ['[7*]=C1SC(=S)N([10*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
CCN1C(=O)/C(=C/c2ccc(C)cc2)S/C1=N\c1cccc(C(=O)O)c1 | {
"ESOL (logS)": -7.461726000000003,
"LogP": 4.317120000000004,
"Molecular Weight": 366.4420000000001,
"QED": 0.8184388927770432
} | C20H18N2O3S | ['[8*]CC', '[7*]=C1S/C(=N\\c2cccc([16*])c2)N([10*])C1=O', '[7*]=Cc1ccc(C)cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[7*]=C1S/C(=N\\c2cccc([16*])c2)N([10*])C1=O', ['6', '16']], ['[7*]=C1S/C(=N\\c2cccc([16*])c2)N([10*])C1=O', '[7*]=Cc1ccc(C)cc1', ['7', '7']], ['[8*]CC', '[7*]=C1S/C(=N\\c2cccc([16*])c2)N([10*])C1=O', ['8', '10']]] |
N#Cc1ccc(C(=O)NCc2noc(-c3cccs3)n2)cc1 | {
"ESOL (logS)": -5.899957000000001,
"LogP": 2.599780000000001,
"Molecular Weight": 310.33799999999997,
"QED": 0.799351170721559
} | C15H10N4O2S | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
Fc1cc(Br)ccc1CNc1cccnc1 | {
"ESOL (logS)": -5.8700326,
"LogP": 3.5953000000000017,
"Molecular Weight": 281.128,
"QED": 0.9294552491315641
} | C12H10BrFN2 | ['[16*]c1ccc(Br)cc1F', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1F', ['8', '16']]] |
CCOCN(C(=O)CSc1nc2ccccc2[nH]1)c1c(C)cccc1CC | {
"ESOL (logS)": -10.676208000000003,
"LogP": 4.553020000000004,
"Molecular Weight": 383.51700000000017,
"QED": 0.45779129786021655
} | C21H25N3O2S | ['[4*]CC', '[3*]OCN([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2[nH]1', '[16*]c1cccc(C)c1[16*]', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[3*]OCN([5*])[5*]', ['1', '5']], ['[3*]OCN([5*])[5*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[3*]OCN([5*])[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2[nH]1', ['11', '14']]] |
COc1ccc2cc3[n+](cc2c1OC(=O)CCCCCCCO[N+](=O)[O-])CCc1cc2c(cc1-3)OCO2 | {
"ESOL (logS)": -13.472577000000005,
"LogP": 4.542000000000004,
"Molecular Weight": 509.5350000000004,
"QED": 0.09252370017392407
} | C27H29N2O8+ | ['[3*]OC', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', '[3*]O[3*]', '[1*]C(=O)CCCCCCC[4*]', '[3*]O[N+](=O)[O-]'] | [['[1*]C(=O)CCCCCCC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[N+](=O)[O-]', '[1*]C(=O)CCCCCCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']]] |
CC(=O)NCCNC(=O)Nc1ccc(C)c(Br)c1 | {
"ESOL (logS)": -5.687460199999999,
"LogP": 2.0151199999999996,
"Molecular Weight": 314.183,
"QED": 0.7442006444690572
} | C12H16BrN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(Br)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[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*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Br)c1', ['5', '16']]] |
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@]21O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -8.211338400000002,
"LogP": -0.08160000000000012,
"Molecular Weight": 616.5720000000005,
"QED": 0.2143705556505027
} | C30H32O14 | ['[15*][C@]12[C@H]3O[C@]4(O)C[C@](C)(O3)[C@@]1([15*])C[C@H]24', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=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*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@]12[C@H]3O[C@]4(O)C[C@](C)(O3)[C@@]1([15*])C[C@... |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]... | {
"ESOL (logS)": -68.09728229999988,
"LogP": -13.74853000000011,
"Molecular Weight": 3391.7509999999907,
"QED": 0.009576345351342002
} | C154H228N40O47 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCCNC(=O)CC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*... |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@@H](C)CC | {
"ESOL (logS)": -32.64179600000001,
"LogP": 3.860300000000012,
"Molecular Weight": 1074.4849999999997,
"QED": 0.034954461700671464
} | C55H95N9O10S | ['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[... |
CN1CCOc2cccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)c21 | {
"ESOL (logS)": -7.943834400000002,
"LogP": 1.429400000000001,
"Molecular Weight": 411.50200000000024,
"QED": 0.7181844860711636
} | C23H29N3O4 | ['[16*]c1cccc2c1N(C)CCO2', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1N(C)CCO2', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']]] |
CC(OCCCC(=O)Nc1cccc(N)c1)c1ccccc1 | {
"ESOL (logS)": -8.9121322,
"LogP": 3.7653000000000016,
"Molecular Weight": 298.386,
"QED": 0.6039236583686147
} | C18H22N2O2 | ['[4*]C([8*])C', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[16*]c1cccc(N)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(C#N)ccc1OCc1cc(-c2ccco2)on1 | {
"ESOL (logS)": -7.1190928000000016,
"LogP": 3.393880000000002,
"Molecular Weight": 296.28200000000004,
"QED": 0.7174116954339727
} | C16H12N2O4 | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
CC(C)n1cc(C(=O)NCCSc2nnnn2C)cn1 | {
"ESOL (logS)": -5.838354399999999,
"LogP": 0.5095999999999994,
"Molecular Weight": 295.372,
"QED": 0.6166030793171065
} | C11H17N7OS | ['[8*]C(C)C', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
c1nc(SSc2ncc3[nH]nnc3n2)nc2nn[nH]c12 | {
"ESOL (logS)": -3.5382267999999995,
"LogP": 0.6085999999999998,
"Molecular Weight": 304.324,
"QED": 0.40897984362105444
} | C8H4N10S2 | ['[14*]c1ncc2[nH]nnc2n1', '[11*]SS[11*]', '[14*]c1ncc2[nH]nnc2n1'] | [['[11*]SS[11*]', '[14*]c1ncc2[nH]nnc2n1', ['11', '14']], ['[11*]SS[11*]', '[14*]c1ncc2[nH]nnc2n1', ['11', '14']]] |
CCCCOc1ccc(CC(=O)N2CCC(O)CC2)cc1 | {
"ESOL (logS)": -7.329143199999999,
"LogP": 2.3913,
"Molecular Weight": 291.39099999999996,
"QED": 0.8187877403289916
} | C17H25NO3 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1CCC(O)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(O)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nn(C)c(C)c1CCC(=O)Nc1cccc(OCC#N)c1 | {
"ESOL (logS)": -7.4024032,
"LogP": 2.5106200000000003,
"Molecular Weight": 312.3730000000001,
"QED": 0.8884767392255005
} | C17H20N4O2 | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#N'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CC(=O)O[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C(C)C | {
"ESOL (logS)": -4.051017199999999,
"LogP": 1.2998999999999996,
"Molecular Weight": 242.271,
"QED": 0.550796531833623
} | C12H18O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@@H]1OC(=O)[C@]([15*])(C)[C@@H]1[15*]', '[6*]C(C)=O', '[8*]C(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1OC(=O)[C@]([15*])(C)[C@@H]1[15*]', ['3', '13']], ['[6*]C(C)=O', '[13*][C@@H]1OC(=O)[C@]([15*])(C)[C@@H]1[15*]', ['6', '15']], ['[8*]C(C)C', '[13*][C@@H]1OC(=O)[C@]([15*])(C)[C@@H]1[15*]', ['8', '15']]] |
Cc1cc(C)nc(C(C#N)C(=O)c2ccc(N3CCNC3=O)cc2)n1 | {
"ESOL (logS)": -5.814541,
"LogP": 2.11312,
"Molecular Weight": 335.367,
"QED": 0.8628305321353209
} | C18H17N5O2 | ['[14*]c1nc(C)cc(C)n1', '[6*]C(=O)C([8*])C#N', '[16*]c1ccc([16*])cc1', '[10*]N1CCNC1=O'] | [['[6*]C(=O)C([8*])C#N', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)cc(C)n1', ['8', '14']], ['[10*]N1CCNC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COCC1CCCN(C(=O)c2ccc(N3CCC(OC)CC3)nc2)C1 | {
"ESOL (logS)": -6.747347800000001,
"LogP": 2.1954000000000002,
"Molecular Weight": 347.4590000000002,
"QED": 0.8172317585335039
} | C19H29N3O3 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCC([15*])CC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCCC3)c2C)c(=O)[nH]1 | {
"ESOL (logS)": -8.731631600000004,
"LogP": 4.3714600000000035,
"Molecular Weight": 446.3890000000003,
"QED": 0.7170933880870121
} | C22H28BrN3O2 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)cc([16*])c1C', '[5*]N([5*])C', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cc(Br)cc([16*])c1C', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Br)cc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']]] |
CCC(CC)N(CCO)C(=O)c1cccc(Cl)c1Cl | {
"ESOL (logS)": -8.246540400000002,
"LogP": 3.616500000000003,
"Molecular Weight": 304.2170000000001,
"QED": 0.8717961019213938
} | C14H19Cl2NO2 | ['[4*]C(CC)CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', ['6', '16']]] |
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1cccc(F)c1 | {
"ESOL (logS)": -25.739173800000003,
"LogP": 2.884000000000004,
"Molecular Weight": 1262.2989999999998,
"QED": 0.02234489035069615
} | C58H64FN23O10 | ['[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn(C)c([14*])n1', '[5*]N[5*]', '[1*]C(=O)[C@H](N)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn(C)c([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*... | [['[1*]C([6*])=O', '[5*]N[5*]', ['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](N)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], [... |
CCCCCC(O)/C=C/CCOC(=O)CCCCCCCC(=O)OC | {
"ESOL (logS)": -16.2164226,
"LogP": 4.320800000000004,
"Molecular Weight": 356.5030000000001,
"QED": 0.25320729354593113
} | C20H36O5 | ['[7*]=CC(O)CCCCC', '[4*]CCC=[7*]', '[3*]O[3*]', '[1*]C(=O)CCCCCCCC([1*])=O', '[3*]OC'] | [['[1*]C(=O)CCCCCCCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCC([1*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CCC=[7*]', ['3', '4']], ['[7*]=CC(O)CCCCC', '[4*]CCC=[7*]', ['7', '7']]] |
Cc1cc(C(O)CNC(=O)c2cccc(F)c2)ccc1F | {
"ESOL (logS)": -6.066112,
"LogP": 2.736620000000001,
"Molecular Weight": 291.297,
"QED": 0.9097055114012238
} | C16H15F2NO2 | ['[16*]c1ccc(F)c(C)c1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
N=C(N)N[C@H]1CN[C@@H](C(=O)N2C[C@H](N)C[C@@H]2C(=O)N2C[C@H](NC(=N)N)C[C@@H]2C(=O)NCCCC[C@H](NC(=O)[C@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@H]2C[C@@H](N)CN2C(=O)[C@H]2C[C@@H](NC(=N)N)CN2)C(=O)N[C@@H](CCCCNC(=O)c2cnccn2)C(=O)N[C@@H](CCCCNC(=O)c2cnccn2)C(=O)NCCN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C1 | {
"ESOL (logS)": -32.889950800000086,
"LogP": -11.724819999999871,
"Molecular Weight": 1909.127000000001,
"QED": 0.009780353152307922
} | C82H121N39O16 | ['[5*]NC(=N)N', '[13*][C@H]1C[C@@H]([15*])CN1', '[1*]C([6*])=O', '[5*]N1C[C@H](N)C[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C[C@@H]1[13*]', '[5*]NC(=N)N', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C[C@@H]1[13*]', '[5*]NC(=N)N', '[1*]C([6*]... | [['[1*]C([6*])=O', '[5*]N1C[C@H](N)C[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H](N)... |
Cn1cc(-c2nc(-c3ccccn3)no2)c(=O)c2ccccc21 | {
"ESOL (logS)": -4.4805308,
"LogP": 2.650500000000001,
"Molecular Weight": 304.309,
"QED": 0.5689455943445644
} | C17H12N4O2 | ['[16*]c1cn(C)c2ccccc2c1=O', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cn(C)c2ccccc2c1=O', ['14', '16']]] |
CCn1c(C)cc(C(=O)N(C)C(C)c2ccccc2OC)c1C | {
"ESOL (logS)": -7.7904430000000024,
"LogP": 3.9666400000000035,
"Molecular Weight": 314.4290000000001,
"QED": 0.8367635213089106
} | C19H26N2O2 | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(O)Cn1c(=O)c(CCc2ccc(F)cc2)nc2ccccc21 | {
"ESOL (logS)": -6.7486294000000004,
"LogP": 2.4054,
"Molecular Weight": 326.32700000000006,
"QED": 0.7813482297427058
} | C18H15FN2O3 | ['[8*]CC(=O)O', '[9*]n1c(=O)c([14*])nc2ccccc21', '[8*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[8*]CC(=O)O', '[9*]n1c(=O)c([14*])nc2ccccc21', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c(=O)c([14*])nc2ccccc21', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CN(C)CCC(NC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -11.804936800000004,
"LogP": 5.946800000000005,
"Molecular Weight": 423.9440000000001,
"QED": 0.47053880885231936
} | C24H26ClN3O2 | ['[5*]N(C)C', '[4*]CCC([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ... |
CNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 | {
"ESOL (logS)": -5.8028004000000015,
"LogP": 0.8505000000000005,
"Molecular Weight": 342.41700000000014,
"QED": 0.8574349739260264
} | C15H22N2O5S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
N[C@H]1CN(C(=O)Nc2ccccc2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F | {
"ESOL (logS)": -5.119597800000001,
"LogP": 2.9792000000000014,
"Molecular Weight": 363.339,
"QED": 0.8057818559602141
} | C18H16F3N3O2 | ['[10*]N1C[C@H](N)[C@@H]([15*])CC1=O', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1C[C@H](N)[C@@H]([15*])CC1=O', ['1', '10']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[10*]N1C[C@H](N)[C@@H]([15*])CC1=O', '[16*]c1cc(F)c(F)cc1F', ['15', '16']]] |
C/N=C(\NC)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O | {
"ESOL (logS)": -3.2446172000000004,
"LogP": 1.6596000000000002,
"Molecular Weight": 314.36600000000004,
"QED": 0.5473487660800509
} | C16H14N2O3S | ['C/N=C(\\NC)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O'] | [] |
COc1ccc(CC(=O)Nc2ccccc2N)cc1 | {
"ESOL (logS)": -5.608009,
"LogP": 2.4585999999999997,
"Molecular Weight": 256.305,
"QED": 0.8258049521196476
} | C15H16N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1N'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 | {
"ESOL (logS)": -9.398495600000004,
"LogP": 4.2833400000000035,
"Molecular Weight": 443.54700000000025,
"QED": 0.6176867195343264
} | C27H29N3O3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O... |
COc1cc(CN(C)C(=O)NC2CCC(O)CC2)ccc1SC | {
"ESOL (logS)": -7.045592600000001,
"LogP": 2.862000000000001,
"Molecular Weight": 338.473,
"QED": 0.8106024737061105
} | C17H26N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1', '[11*]SC'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[11*]SC', '[16*]c1cc... |
COc1ccccc1C(O)CCC(=O)NC1CCCCCC1 | {
"ESOL (logS)": -7.952705600000002,
"LogP": 3.347800000000002,
"Molecular Weight": 305.4180000000001,
"QED": 0.7924455164914069
} | C18H27NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)CCC([8*])O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)CCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C(=O)CCC([8*])O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OCC#N | {
"ESOL (logS)": -8.316886800000002,
"LogP": 3.802100000000003,
"Molecular Weight": 307.3490000000001,
"QED": 0.6013505042959123
} | C19H17NO3 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[6*]C(=O)C=[7*]', '[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC#N'] | [['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(C)cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -15.87425340000001,
"LogP": -1.4361999999999895,
"Molecular Weight": 634.6870000000004,
"QED": 0.08785878787042367
} | C29H42N6O10 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', [... |
COC(=O)c1cccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc2CC3)c1 | {
"ESOL (logS)": -7.155968600000003,
"LogP": 5.445300000000005,
"Molecular Weight": 419.9080000000002,
"QED": 0.5190173764572793
} | C25H22ClNO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N1Cc2cc([16*])ccc2CCc2cc(Cl)ccc21', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N1Cc2cc([16*])ccc2CCc2cc(Cl)ccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[5*]N1Cc2cc([16*])ccc2CCc2cc(Cl)ccc21', ['16', '16']]] |
Cc1cnccc1-c1cnn(CCNC(=O)C(C)(C)C)c1C1CC1.Cl | {
"ESOL (logS)": -7.800473600000001,
"LogP": 3.715020000000002,
"Molecular Weight": 362.90500000000003,
"QED": 0.8813968543675467
} | C19H27ClN4O | ['[16*]c1ccncc1C', '[9*]n1ncc([16*])c1[14*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C', '[15*]C1CC1', 'Cl'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']], ['[16*]c1ccncc1C', '[9*]n1ncc([16*])c1[14*]', ['16', '16']]] |
COc1ccccc1OCCNC(=O)NCC1CCC1 | {
"ESOL (logS)": -7.7849614,
"LogP": 2.1733000000000002,
"Molecular Weight": 278.35200000000003,
"QED": 0.7515070216695889
} | C15H22N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]'... |
Cc1c(OCC2CCCO2)ccc2c(CCO)noc12 | {
"ESOL (logS)": -6.2675406,
"LogP": 2.2288200000000002,
"Molecular Weight": 277.32000000000005,
"QED": 0.9075395500348522
} | C15H19NO4 | ['[14*]c1noc2c(C)c([16*])ccc12', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[8*]CCO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1noc2c(C)c([16*])ccc12', ['3', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CCO', '[14*]c1noc2c(C)c([16*])ccc12', ['8', '14']]] |
Cc1n[nH]c(C2CCN(c3nnc(C4CCC4)o3)CC2)n1 | {
"ESOL (logS)": -4.7388016,
"LogP": 2.14762,
"Molecular Weight": 288.355,
"QED": 0.9312733199157491
} | C14H20N6O | ['[14*]c1nc(C)n[nH]1', '[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])o1', '[15*]C1CCC1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1nc(C)n[nH]1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1nnc([14*])o1', '[15*]C1CCC1', ['14', '15']]] |
CC(=O)NN(C)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -2.9816449999999994,
"LogP": 0.8790999999999993,
"Molecular Weight": 221.26000000000002,
"QED": 0.7281273351639489
} | C11H15N3O2 | ['[1*]C(=O)N(C)NC(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)N(C)NC(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)c(S(=O)(=O)N(C)C(=O)c2cnn(C)c2C)c(C)c1 | {
"ESOL (logS)": -5.1419082,
"LogP": 2.11468,
"Molecular Weight": 335.4290000000001,
"QED": 0.8610929614313133
} | C16H21N3O3S | ['[12*]S(=O)(=O)c1c(C)cc(C)cc1C', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cnn(C)c1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']]] |
Nc1cc(F)ccc1NC(=O)CCN1CCCCCC1=O | {
"ESOL (logS)": -5.6363534,
"LogP": 2.1391,
"Molecular Weight": 293.342,
"QED": 0.835098720414139
} | C15H20FN3O2 | ['[16*]c1ccc(F)cc1N', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[10*]N1CCCCCC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1N', ['5', '16']], ['[1*]C(=O)CC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']]] |
CCC(C)C(=O)Nc1nnc(COc2ccccc2)s1 | {
"ESOL (logS)": -7.6446022,
"LogP": 3.101700000000001,
"Molecular Weight": 291.376,
"QED": 0.8878991386759728
} | C14H17N3O2S | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Fc1c(-c2nc3ccn(Cc4ccc(Br)cc4)cc-3n2)cccc1C(F)(F)F | {
"ESOL (logS)": -8.445162600000003,
"LogP": 6.018600000000004,
"Molecular Weight": 450.23300000000006,
"QED": 0.3577815255269884
} | C20H12BrF4N3 | ['[16*]c1cccc([16*])c1F', '[9*]n1ccc2nc([14*])nc-2c1', '[8*]C[8*]', '[16*]c1ccc(Br)cc1', '[8*]C(F)(F)F'] | [['[8*]C[8*]', '[9*]n1ccc2nc([14*])nc-2c1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1F', ['8', '16']], ['[9*]n1ccc2nc([14*])nc-2c1', '[16*]c1cccc([16*])c1F', ['14', '16']]] |
CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(=O)OCC | {
"ESOL (logS)": -15.650336600000003,
"LogP": 5.816020000000005,
"Molecular Weight": 492.6200000000003,
"QED": 0.23171646359737658
} | C28H36N4O4 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1[16*]', ['3', '16']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '... |
Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1 | {
"ESOL (logS)": -9.710125400000003,
"LogP": 4.3412200000000025,
"Molecular Weight": 389.86400000000003,
"QED": 0.6054321957864444
} | C18H16ClN3O3S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1',... |
N#CCCCSc1ncnc2c1cnn2-c1ccc(F)cc1 | {
"ESOL (logS)": -7.1976406000000015,
"LogP": 3.350480000000002,
"Molecular Weight": 313.36100000000005,
"QED": 0.4103482992602432
} | C15H12FN5S | ['[4*]CCCC#N', '[11*]S[11*]', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccc(F)cc1'] | [['[4*]CCCC#N', '[11*]S[11*]', ['4', '11']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ncc2c([14*])ncnc21', ['11', '14']]] |
O=S(=O)(O)c1ccc2[nH]c3c(ncc4[nH]c5ccc(S(=O)(=O)O)cc5c43)c2c1 | {
"ESOL (logS)": -5.105748800000001,
"LogP": 2.844000000000001,
"Molecular Weight": 417.42400000000015,
"QED": 0.3220860578938989
} | C17H11N3O6S2 | ['O=S(=O)(O)c1ccc2[nH]c3c(ncc4[nH]c5ccc(S(=O)(=O)O)cc5c43)c2c1'] | [] |
OC(COc1ccccc1Cl)CN1CCN(CC(O)COc2ccccc2Cl)CC1 | {
"ESOL (logS)": -11.293446400000004,
"LogP": 2.7906000000000013,
"Molecular Weight": 455.3820000000002,
"QED": 0.5747491610298657
} | C22H28Cl2N2O4 | ['[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CC[C@@H]1/C=C(\C)C(O)[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | {
"ESOL (logS)": -10.337248800000003,
"LogP": 3.443700000000004,
"Molecular Weight": 808.0190000000001,
"QED": 0.17321036266646053
} | C43H69NO13 | ['[8*]CC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H]([15*])C[C@@H](C)C(O)/C(C)=C/[C@@H]([15*])C(=O)C[C@H](O)[C@H]1C)[C@@H]([15*])C[C@H]2C', '[3*]OC', '[7*]=C[C@@H]1CC[C@@H](O)[C@H]([15*])C1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H]([15*])C[C@@H](C)C(O)/C(C)=C/[C@@H]([15*])C(=O)C[C@H](O)[C@H]1C)[C@@H]([15*])C[C@H]2C', ['3', '15']], ['[3*]OC', '[7*]=C[C@@H]1CC[C@@H](O)[C@H]([15*])C1', ['3', '15']], ['[3*]OC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C... |
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CN3CCC2CC3)c2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -8.034640600000001,
"LogP": 2.2724,
"Molecular Weight": 438.5530000000002,
"QED": 0.7468322183444093
} | C23H26N4O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*][C@@H]1CN2CCC1CC2', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CN2CCC1CC2', ['5', '15']]] |
COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc1OCCO | {
"ESOL (logS)": -9.746524800000005,
"LogP": 4.848200000000005,
"Molecular Weight": 463.5740000000003,
"QED": 0.5463556759099506
} | C28H33NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[15*][C@@H]1[C@@H]([15*])[C@H]2[C@@H]1c1c(c3ccccc3[nH]c1=O)OC2(C)C', '[8*]C(C)C', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(C)C', '[15*][C@@H]1[C@@H]([15*])[C@H]2[C@@H]1c1c(c3ccccc3[nH]c1=O)OC2(C)C', ['8', '15']], ['[15*][C@@H]1[C@@H]([15*])[C@H]2[C@@H]1c1c(c3ccccc3[nH]c1=O)OC2(C)C... |
Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)C(C(=O)NC(C)(C)C)c3ccco3)n2)cc1 | {
"ESOL (logS)": -10.296329800000002,
"LogP": 2.058320000000001,
"Molecular Weight": 509.6110000000003,
"QED": 0.4657001057376004
} | C26H35N7O4 | ['[16*]c1ccc(C)cc1', '[9*]n1nnc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1... |
OCc1nnn(-c2nc3c(s2)CCCC3)c1-c1ccccc1 | {
"ESOL (logS)": -5.274864600000001,
"LogP": 2.7619000000000016,
"Molecular Weight": 312.39799999999997,
"QED": 0.8074953008710903
} | C16H16N4OS | ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', '[14*]c1nc2c(s1)CCCC2', '[16*]c1ccccc1'] | [['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1nc2c(s1)CCCC2', ['9', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Nc1ccc(C(=O)O)c(O)c1)c1cc2c3c(c1)CCCC3CCC2 | {
"ESOL (logS)": -6.424999400000002,
"LogP": 4.098900000000003,
"Molecular Weight": 351.4020000000002,
"QED": 0.7769111068332509
} | C21H21NO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(O)c1', '[6*]C(=O)O', '[16*]c1cc2c3c(c1)CCCC3CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2c3c(c1)CCCC3CCC2', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']]] |
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | {
"ESOL (logS)": -6.652938200000003,
"LogP": 2.7168000000000014,
"Molecular Weight": 430.5410000000002,
"QED": 0.7124527920741569
} | C25H34O6 | ['[8*]CCC', '[13*]C1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2([15*])O1', '[6*]C(=O)CO'] | [['[6*]C(=O)CO', '[13*]C1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2([15*])O1', ['6', '13']], ['[8*]CCC', '[13*]C1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2([15*])O1', ['8', '13']]] |
CCOc1ccc(S(=O)(=O)NC2CCN(C)CC2)cc1 | {
"ESOL (logS)": -5.978543600000001,
"LogP": 1.4578,
"Molecular Weight": 298.4080000000001,
"QED": 0.8938591854925203
} | C14H22N2O3S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[15*]C1CCN(C)CC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCN(C)CC1', ['5', '15']]] |
CCCCOCCNC(=O)c1cc2ccccc2n1C | {
"ESOL (logS)": -8.173680800000001,
"LogP": 2.724800000000001,
"Molecular Weight": 274.36400000000003,
"QED": 0.7888981204862255
} | C16H22N2O2 | ['[4*]CCCC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2n1C', ['6', '14']]] |
CCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(C)CC(F)(F)F)ccc21 | {
"ESOL (logS)": -15.139938800000007,
"LogP": 6.006020000000007,
"Molecular Weight": 629.7010000000004,
"QED": 0.21160300974758045
} | C32H34F3N3O5S | ['[8*]CC', '[9*]n1cc([16*])c2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC(C)CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C(... |
Cc1nnc(SCC(=O)c2ccc(N3CCCC3)cc2)s1 | {
"ESOL (logS)": -7.280304600000002,
"LogP": 3.4217200000000023,
"Molecular Weight": 319.45500000000004,
"QED": 0.6240142764689833
} | C15H17N3OS2 | ['[14*]c1nnc(C)s1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
Cc1cc(NC(=O)CN2C(C)COC(c3ccccc3)C2C)no1 | {
"ESOL (logS)": -6.1926526000000015,
"LogP": 2.7720200000000013,
"Molecular Weight": 329.4000000000001,
"QED": 0.9340357997643361
} | C18H23N3O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1C(C)COC([13*])C1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1C(C)COC([13*])C1C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N1C(C)COC([13*])C1C', '[16*]c1ccccc1', ['13', '16']]] |
Cc1ccc(C(=O)NC2CCN(c3ccc(F)cc3F)C2)c(=O)[nH]1 | {
"ESOL (logS)": -5.0379342000000005,
"LogP": 1.97022,
"Molecular Weight": 333.3380000000001,
"QED": 0.9025381686256762
} | C17H17F2N3O2 | ['[16*]c1ccc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']]] |
COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)O | {
"ESOL (logS)": -14.6523686,
"LogP": 3.2347,
"Molecular Weight": 474.5980000000003,
"QED": 0.35599107626753485
} | C26H38N2O6 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@H](CCC[8*])CC(=O)O', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](CCC[8*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', ['8', '... |
Cc1cn([C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2O)c(=O)[nH]c1=O | {
"ESOL (logS)": -7.912217800000003,
"LogP": 3.0597200000000018,
"Molecular Weight": 500.7410000000002,
"QED": 0.5976569905353477
} | C22H40N2O7Si2 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O'] | [['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O', ['9', '13']]] |
COc1ccsc1C(=O)N(C)c1cc(-c2ccccc2)[nH]n1 | {
"ESOL (logS)": -6.569710400000002,
"LogP": 3.4234000000000018,
"Molecular Weight": 313.382,
"QED": 0.8026266248241127
} | C16H15N3O2S | ['[3*]OC', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1sccc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(Cl)ccc1NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C | {
"ESOL (logS)": -6.357872800000001,
"LogP": 3.8242200000000013,
"Molecular Weight": 357.8410000000001,
"QED": 0.8772833727116924
} | C19H20ClN3O2 | ['[16*]c1ccc(Cl)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)C[C@@H]1C'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)C[C@@H]1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1C', ['5', '16']]] |
N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(=O)OCc2ccccc2)c1Br | {
"ESOL (logS)": -8.468735200000001,
"LogP": 5.326280000000003,
"Molecular Weight": 415.67400000000004,
"QED": 0.585961679361797
} | C19H12BrClN2O2 | ['[14*]c1[nH]c([14*])c(C#N)c1Br', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c([14*])c(C#N)c1Br', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1[nH]c([14*])c(C#N)c1Br', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
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