smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1nc(C)c(C#N)c(SCC(=O)N2CC(C)CC(C)C2)n1 | {
"ESOL (logS)": -5.3182488,
"LogP": 2.56172,
"Molecular Weight": 318.4460000000001,
"QED": 0.6325836033430999
} | C16H22N4OS | ['[14*]c1nc(C)nc(C)c1C#N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)nc(C)c1C#N', ['11', '14']]] |
CN1C[C@@H]2C[C@H]1CN2c1c(F)c(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1F | {
"ESOL (logS)": -9.243375800000004,
"LogP": 5.450700000000004,
"Molecular Weight": 570.5540000000002,
"QED": 0.22445249403638967
} | C30H22F4N8 | ['[5*]N1C[C@@H]2C[C@H]1CN2C', '[16*]c1c(F)c(F)c([16*])c(F)c1F', '[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1cccc2[nH]ncc12', '[16*]c1ccncc1'] | [['[5*]N1C[C@@H]2C[C@H]1CN2C', '[16*]c1c(F)c(F)c([16*])c(F)c1F', ['5', '16']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1c(F)c(F)c([16*])c(F)c1F', ['14', '16']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccncc1', ['14', '16']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1cccc2[nH]ncc12', ['16', '16']]] |
CC(=O)c1cc(Br)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -4.4820878,
"LogP": 3.6705000000000014,
"Molecular Weight": 267.0439999999999,
"QED": 0.7092835004536716
} | C9H6BrF3O | ['[6*]C(C)=O', '[16*]c1cc([16*])cc(Br)c1', '[8*]C(F)(F)F'] | [['[6*]C(C)=O', '[16*]c1cc([16*])cc(Br)c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc(Br)c1', ['8', '16']]] |
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)c(Cl)c2)n2c1CSC2 | {
"ESOL (logS)": -11.334079600000004,
"LogP": 5.935400000000005,
"Molecular Weight": 500.4480000000002,
"QED": 0.49226743959681374
} | C22H27Cl2N3O4S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1c([16*])c([16*])c2n1CSC2', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*... |
CCN(C)c1ccc(C(=O)Nc2cccc(-n3ccnc3)c2)cc1 | {
"ESOL (logS)": -7.452296200000001,
"LogP": 3.580700000000002,
"Molecular Weight": 320.396,
"QED": 0.7815251631392913
} | C19H20N4O | ['[4*]CC', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 | {
"ESOL (logS)": -14.016236400000004,
"LogP": 8.357500000000005,
"Molecular Weight": 535.6470000000003,
"QED": 0.2126783239679198
} | C36H29N3O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[1... |
COc1ncc(NS(=O)(=O)c2ccc(F)c(F)c2)c(OC)n1 | {
"ESOL (logS)": -6.122924,
"LogP": 1.5727999999999998,
"Molecular Weight": 331.30000000000007,
"QED": 0.8943006059586321
} | C12H11F2N3O4S | ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1', '[3*]OC'] | [['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '16']]] |
Fc1ccc(CSc2ccc(-c3ccccn3)nn2)c(F)c1 | {
"ESOL (logS)": -7.0798906000000015,
"LogP": 4.109100000000002,
"Molecular Weight": 315.34800000000007,
"QED": 0.6792369232752391
} | C16H11F2N3S | ['[16*]c1ccc(F)cc1F', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)s1 | {
"ESOL (logS)": -5.591348400000001,
"LogP": 3.2255200000000013,
"Molecular Weight": 316.334,
"QED": 0.592799606340649
} | C16H12O5S | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc(=O)oc2cc(O)ccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2cc(O)ccc12', ['8', '16']]] |
Cc1noc(C)c1C[NH2+][C@@H](C)C(=O)NC1CCCC1 | {
"ESOL (logS)": -5.3668112,
"LogP": 0.8021400000000001,
"Molecular Weight": 266.365,
"QED": 0.827878870017248
} | C14H24N3O2+ | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*][NH2+][5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*][NH2+][5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1ccccc1OCCCC(=O)Nc1nccs1 | {
"ESOL (logS)": -7.710446800000001,
"LogP": 3.249220000000001,
"Molecular Weight": 276.361,
"QED": 0.823934346244301
} | C14H16N2O2S | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
CCN(C(=O)C(C)Sc1nnc(C)s1)c1ccccc1 | {
"ESOL (logS)": -7.245691400000002,
"LogP": 3.3802200000000022,
"Molecular Weight": 307.444,
"QED": 0.7944903390436522
} | C14H17N3OS2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc(C)s1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
CN1OC[C@@H]2CN(C(=O)NC3CCCCC3)[C@H](c3ccc(N4CCCCC4)cc3)C[C@@H]21 | {
"ESOL (logS)": -7.101465000000004,
"LogP": 4.327800000000003,
"Molecular Weight": 426.60500000000025,
"QED": 0.7816690600236411
} | C25H38N4O2 | ['[5*]N1C[C@H]2CON(C)[C@H]2C[C@H]1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N1C[C@H]2CON(C)[C@H]2C[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N1C[C@H]2CON(C)[C@H]2C[C@H]1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
c1ccc2c(c1)nnn2Cn1c[n+](Cn2nnc3ccccc32)c2ccccc21 | {
"ESOL (logS)": -6.2335966,
"LogP": 2.4297999999999993,
"Molecular Weight": 381.4230000000001,
"QED": 0.4399163934206244
} | C21H17N8+ | ['[9*]n1nnc2ccccc21', '[8*]C[8*]', '[8*]C[n+]1cn([9*])c2ccccc21', '[9*]n1nnc2ccccc21'] | [['[8*]C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[8*]C[n+]1cn([9*])c2ccccc21', ['8', '9']], ['[8*]C[n+]1cn([9*])c2ccccc21', '[9*]n1nnc2ccccc21', ['8', '9']]] |
CCNC(=O)c1ccc(NC(=O)N(CC)Cc2cccc(C)c2)cc1 | {
"ESOL (logS)": -8.513715400000002,
"LogP": 3.798720000000003,
"Molecular Weight": 339.439,
"QED": 0.8407681860463342
} | C20H25N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[... |
CN(C)c1ccc(CC(=O)N2CCCC(c3cc(C(=O)Nc4ccc(C(C)(C)C)cc4)no3)C2)cc1 | {
"ESOL (logS)": -10.214151400000002,
"LogP": 5.239100000000005,
"Molecular Weight": 488.6320000000002,
"QED": 0.5134378133476358
} | C29H36N4O3 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8... |
COc1ccc(/C=C2\NC(=O)N(CC(O)CN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC | {
"ESOL (logS)": -10.045262800000001,
"LogP": 1.7881999999999996,
"Molecular Weight": 496.5640000000003,
"QED": 0.400181537143678
} | C26H32N4O6 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1NC(=O)N([10*])C1=O', '[4*]CC(O)C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC(O)C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1NC(=... |
CCc1ncc(C(=O)N(CC)CCc2nc3ccc(F)cc3[nH]2)cn1 | {
"ESOL (logS)": -7.804914,
"LogP": 2.7592000000000008,
"Molecular Weight": 341.39,
"QED": 0.7479785595378761
} | C18H20FN5O | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[8*]', '[14*]c1nc2ccc(F)cc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nc2ccc(F)cc2[nH]1', ['8', '14']]] |
CC1CCN(C(=O)c2ccc(NC(=O)c3cccn3C)cc2)CC1 | {
"ESOL (logS)": -5.797739400000001,
"LogP": 3.1495000000000015,
"Molecular Weight": 325.4120000000001,
"QED": 0.9423110111325048
} | C19H23N3O2 | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1nc(C)c2c(c1C(F)(F)F)-c1ccccc1C2(F)F | {
"ESOL (logS)": -4.677076600000001,
"LogP": 4.837740000000003,
"Molecular Weight": 299.24199999999996,
"QED": 0.6344130752362777
} | C15H10F5N | ['[16*]c1c(C)nc(C)c2c1-c1ccccc1C2(F)F', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1c(C)nc(C)c2c1-c1ccccc1C2(F)F', ['8', '16']]] |
COc1ccc(C2(C(=O)N3CCC(c4ccncc4)CC3)CC2)cc1 | {
"ESOL (logS)": -6.910537000000003,
"LogP": 3.5280000000000022,
"Molecular Weight": 336.4350000000002,
"QED": 0.8576797520670385
} | C21H24N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccncc1', ['15', '16']]] |
O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCCC1 | {
"ESOL (logS)": -5.363974000000001,
"LogP": 1.6211,
"Molecular Weight": 280.75500000000005,
"QED": 0.9111293777285351
} | C14H17ClN2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(OCCCN1CCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CC1)c1c2ccccc2cc2ccccc12 | {
"ESOL (logS)": -15.488604800000005,
"LogP": 7.711000000000008,
"Molecular Weight": 610.7540000000001,
"QED": 0.08998527474036075
} | C40H38N2O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c2ccccc2cc2ccccc12', '[16*]c1c2ccccc2cc2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c2ccccc2cc2ccccc12'... |
CCc1nnc(NC(=O)N(C)CC2CCCO2)s1 | {
"ESOL (logS)": -5.178435599999999,
"LogP": 1.7432,
"Molecular Weight": 270.3579999999999,
"QED": 0.9046682456839775
} | C11H18N4O2S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CC(C)Oc1ccccc1C1(c2ccccc2)NC(=O)NC1=O | {
"ESOL (logS)": -6.0049726,
"LogP": 2.5568,
"Molecular Weight": 310.35300000000007,
"QED": 0.8529149234325214
} | C18H18N2O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[13*]C1([13*])NC(=O)NC1=O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[13*]C1([13*])NC(=O)NC1=O', '[16*]c1ccccc1[16*]', ['13', '16']], ['[13*]C1([13*])NC(=O)NC1=O', '[16*]c1ccccc1', ['13', '16']]] |
C=CCOC(=O)c1sc2nc(-c3cccc(O)c3)[nH]c(=O)c2c1C | {
"ESOL (logS)": -6.290035800000002,
"LogP": 3.008420000000001,
"Molecular Weight": 342.3760000000001,
"QED": 0.5615460165238157
} | C17H14N2O4S | ['[4*]CC=C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2sc([14*])c(C)c2c(=O)[nH]1', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc2sc([14*])c(C)c2c(=O)[nH]1', ['6', '14']], ['[14*]c1nc2sc([14*])c(C)c2c(=O)[nH]1', '[16*]c1cccc(O)c1', ['14', '16']]] |
CC(=O)NCCNCc1ccc(OCc2ccc(COc3ccc(CNCCNC(C)=O)c(OCc4cncc(C#N)c4)c3)cc2)cc1OCc1cncc(C#N)c1 | {
"ESOL (logS)": -23.060029200000002,
"LogP": 4.987360000000003,
"Molecular Weight": 782.902,
"QED": 0.06894401702389735
} | C44H46N8O6 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cncc(C#N)c1',... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16... |
Clc1ccc(Cc2nnc(CCc3c[nH]cn3)n2CCc2c[nH]c3ccccc23)cc1Cl | {
"ESOL (logS)": -11.656445600000003,
"LogP": 5.408000000000004,
"Molecular Weight": 465.38800000000015,
"QED": 0.3219595332487298
} | C24H22Cl2N6 | ['[16*]c1ccc(Cl)c(Cl)c1', '[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', '[8*]CC[8*]', '[14*]c1c[nH]cn1', '[8*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[8*]CC[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]... |
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O | {
"ESOL (logS)": -14.497075000000002,
"LogP": 4.813100000000002,
"Molecular Weight": 689.8100000000002,
"QED": 0.1637342259948982
} | C36H40FN5O6S | ['[8*][C@@H](C)CO', '[10*]N1C[C@@H](C)[C@@H]([13*])Oc2c([16*])cccc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1N', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[5*]N[5*]', '[10*]N1C[C@@H](C)[C@@H]([13*])Oc2c([16*])cccc2C1=O', ['5', '16']], ['[1... |
NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 | {
"ESOL (logS)": -2.5585173999999995,
"LogP": -0.012600000000000167,
"Molecular Weight": 254.26699999999994,
"QED": 0.7501819668382612
} | C10H10N2O4S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[10*]N1C(=O)CCC1=O'] | [['[10*]N1C(=O)CCC1=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['10', '16']]] |
Cc1nnc(COC(=O)CNC(=O)Cc2ccccc2)o1 | {
"ESOL (logS)": -6.1030798,
"LogP": 0.7801199999999993,
"Molecular Weight": 289.291,
"QED": 0.7896726668848002
} | C14H15N3O4 | ['[14*]c1nnc(C)o1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1cccc(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C2(CCC2)O3)c1 | {
"ESOL (logS)": -4.471345200000004,
"LogP": 3.0971800000000016,
"Molecular Weight": 387.43900000000025,
"QED": 0.8120701230552848
} | C23H21N3O3 | ['[16*]c1cccc(C#N)c1', '[16*]c1ccc2c(c1)C1(COC(N)=N1)C1(COC1)C1(CCC1)O2'] | [['[16*]c1cccc(C#N)c1', '[16*]c1ccc2c(c1)C1(COC(N)=N1)C1(COC1)C1(CCC1)O2', ['16', '16']]] |
CCOc1ccc(-c2nc(C)c(C(C)(C)O)s2)cc1OC | {
"ESOL (logS)": -7.414501600000002,
"LogP": 3.7532200000000033,
"Molecular Weight": 307.415,
"QED": 0.9136769766588141
} | C16H21NO3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc(C)c([14*])s1', '[8*]C(C)(C)O', '[3*]OC'] | [['[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']], ['[8*]C(C)(C)O', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1cc(NC(=O)N2CCCC2C(=O)N(C)C)c2ncccc2c1 | {
"ESOL (logS)": -4.735143600000001,
"LogP": 2.627720000000001,
"Molecular Weight": 326.40000000000003,
"QED": 0.9224277493592379
} | C18H22N4O2 | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCCC1 | {
"ESOL (logS)": -3.6791628000000003,
"LogP": 2.717220000000001,
"Molecular Weight": 266.34099999999995,
"QED": 0.784966472769842
} | C14H22N2O3 | ['[1*]C(=O)n1oc(=O)c([16*])c1C', '[8*]C(C)C', '[5*]N1CCCCCC1'] | [['[1*]C(=O)n1oc(=O)c([16*])c1C', '[5*]N1CCCCCC1', ['1', '5']], ['[8*]C(C)C', '[1*]C(=O)n1oc(=O)c([16*])c1C', ['8', '16']]] |
COc1ccc(C(=O)CNC(=O)c2ccco2)cc1C | {
"ESOL (logS)": -6.2962572,
"LogP": 2.20932,
"Molecular Weight": 273.288,
"QED": 0.8479499778794234
} | C15H15NO4 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[4*]CC([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1 | {
"ESOL (logS)": -10.857994800000002,
"LogP": 5.040000000000003,
"Molecular Weight": 493.35400000000016,
"QED": 0.4832599493246015
} | C21H18BrFN2O4S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(... |
COCC(O)CN(C)C(=O)c1ccc2[nH]cnc2c1 | {
"ESOL (logS)": -5.1810274,
"LogP": 0.6421999999999994,
"Molecular Weight": 263.297,
"QED": 0.8295649174992845
} | C13H17N3O3 | ['[3*]OC', '[4*]CC(O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']]] |
CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O | {
"ESOL (logS)": -8.008610800000001,
"LogP": 1.1446999999999994,
"Molecular Weight": 450.8790000000003,
"QED": 0.47380737000934
} | C20H23ClN4O6 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2... |
CCCn1ccc2ccc(NC(=O)[C@@H]3CCCN(CC(F)(F)F)C3)cc21 | {
"ESOL (logS)": -8.240356000000002,
"LogP": 4.2641000000000036,
"Molecular Weight": 367.415,
"QED": 0.8572006627153435
} | C19H24F3N3O | ['[8*]CCC', '[9*]n1ccc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N1CCC[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc2ccc([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[8*]CCC', '[9*]n1ccc2ccc([16*])cc21', ['8', '9']]] |
COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | {
"ESOL (logS)": -7.075450400000007,
"LogP": 6.148700000000007,
"Molecular Weight": 486.7370000000004,
"QED": 0.34459849110879437
} | C31H50O4 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
CC(C)Nc1nnc(-c2ccc3[nH]cc(-c4nc(C(N)=O)cc(C5CC5)n4)c3c2)o1 | {
"ESOL (logS)": -8.3084102,
"LogP": 3.4715000000000016,
"Molecular Weight": 403.44600000000025,
"QED": 0.4482911116572922
} | C21H21N7O2 | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc2[nH]cc([16*])c2c1', '[14*]c1cc([14*])nc([14*])n1', '[6*]C(N)=O', '[15*]C1CC1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1cc([14*])nc([14*])n1', ['6', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['14', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16... |
Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OC2CCN(C)CC2)c1 | {
"ESOL (logS)": -7.561794800000004,
"LogP": 5.350640000000005,
"Molecular Weight": 396.9180000000003,
"QED": 0.6476750225018448
} | C23H25ClN2O2 | ['[16*]c1cc(C)cc(C)c1', '[16*]c1c(O)nc2cc(Cl)ccc2c1[16*]', '[3*]O[3*]', '[15*]C1CCN(C)CC1'] | [['[3*]O[3*]', '[15*]C1CCN(C)CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1c(O)nc2cc(Cl)ccc2c1[16*]', ['3', '16']], ['[16*]c1cc(C)cc(C)c1', '[16*]c1c(O)nc2cc(Cl)ccc2c1[16*]', ['16', '16']]] |
C=CC(C)(CCC=C(C)C)OC(C)=O | {
"ESOL (logS)": -6.666576000000001,
"LogP": 3.2406000000000024,
"Molecular Weight": 196.28999999999996,
"QED": 0.49815071392837834
} | C12H20O2 | ['[4*]C(C)(C=C)CCC=[7*]', '[7*]=C(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C=C)CCC=[7*]', ['3', '4']], ['[4*]C(C)(C=C)CCC=[7*]', '[7*]=C(C)C', ['7', '7']]] |
COc1ccc(CCCC(=O)NC2CCCCC2C)c(C)c1 | {
"ESOL (logS)": -8.496733800000001,
"LogP": 4.021220000000003,
"Molecular Weight": 303.446,
"QED": 0.8616616615748218
} | C19H29NO2 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[15*]C1CCCCC1C'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -13.0098466,
"LogP": 2.2472000000000003,
"Molecular Weight": 580.6630000000002,
"QED": 0.23584932349285284
} | C29H32N4O7S | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*][C@H](CC[8*])C(=O)O', '[10*]N1C(=O)c2cc3ccccc3cc2C1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[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*]', ['4', '5']], ['[4*][C@H](CC[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](CC[8*])C(=O)O', '[10*]N1C(=O)c2cc3ccccc3cc2C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O... |
CCCCc1nc(SCc2ccc(-c3ccccc3C(=O)O)cc2)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)n1 | {
"ESOL (logS)": -16.619548200000008,
"LogP": 7.691700000000008,
"Molecular Weight": 577.7060000000002,
"QED": 0.14645749798239688
} | C34H31N3O4S | ['[8*]CCCC', '[9*]n1nc([14*])nc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[8*]CCCC', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', ... |
O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.076347200000004,
"LogP": 4.960400000000004,
"Molecular Weight": 568.5960000000005,
"QED": 0.29102009130995493
} | C30H31F3N4O4 | ['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[9*]n1c(O)nc2ccccc21', '[16*]c1ccccc1', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(O)nc2ccccc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
O=NN(Cc1ccc(Cl)cc1)[C@@H](C(=O)O)c1ccccc1 | {
"ESOL (logS)": -8.204403600000001,
"LogP": 3.649300000000001,
"Molecular Weight": 304.733,
"QED": 0.6530051382658447
} | C15H13ClN2O3 | ['[8*]CN(N=O)[C@H]([8*])C(=O)O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[8*]CN(N=O)[C@H]([8*])C(=O)O', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[8*]CN(N=O)[C@H]([8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
CNc1nc2cc(OC)c(C(=O)OC)cc2s1 | {
"ESOL (logS)": -4.506145,
"LogP": 2.1332000000000004,
"Molecular Weight": 252.29499999999996,
"QED": 0.8478866485855824
} | C11H12N2O3S | ['[5*]NC', '[14*]c1nc2cc([16*])c([16*])cc2s1', '[3*]OC', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[14*]c1nc2cc([16*])c([16*])cc2s1', ['3', '16']], ['[5*]NC', '[14*]c1nc2cc([16*])c([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])c([16*])cc2s1', ['6', '16']]] |
CCOC(=O)CNC(=O)C1CC(=O)N(c2ccc(C)cc2C)C1 | {
"ESOL (logS)": -6.0253658,
"LogP": 1.3356399999999995,
"Molecular Weight": 318.3730000000001,
"QED": 0.8312844650967327
} | C17H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1C', ['10', '16']]] |
O=C(Nc1ccccc1)C1OC(CCN2CCOCC2)CCC1O | {
"ESOL (logS)": -5.9425962000000006,
"LogP": 1.2558999999999996,
"Molecular Weight": 334.4160000000001,
"QED": 0.8481383168506534
} | C18H26N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[13*]C1CCC(O)C([13*])O1', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCC(O)C([13*])O1', ['6', '13']], ['[4*]CC[8*]', '[13*]C1CCC(O)C([13*])O1', ['8', '13']]] |
COc1cc2cnc3c4ccc(NCCN(C)C)nc4ccc3c2cc1OC | {
"ESOL (logS)": -8.625999000000002,
"LogP": 3.9269000000000025,
"Molecular Weight": 376.46000000000015,
"QED": 0.5147447025135612
} | C22H24N4O2 | ['[3*]OC', '[14*]c1ccc2c(ccc3c4cc([16*])c([16*])cc4cnc23)n1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[3*]OC'] | [['[3*]OC', '[14*]c1ccc2c(ccc3c4cc([16*])c([16*])cc4cnc23)n1', ['3', '16']], ['[3*]OC', '[14*]c1ccc2c(ccc3c4cc([16*])c([16*])cc4cnc23)n1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2c(ccc3c4cc([16*])c([16*])cc4cnc23)n1', ['5', '14']]] |
CSc1ccsc1C(=O)NC(C)c1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -6.974948400000002,
"LogP": 3.8457000000000026,
"Molecular Weight": 346.47700000000015,
"QED": 0.8269854915030987
} | C17H18N2O2S2 | ['[11*]SC', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)CCC(=O)N2', ['8', '16']], ['[11*]SC', '[14*]c1sccc1[16*]', ['11', '16']]] |
Cc1ccc(-c2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c3ccccc3n2)cc1C | {
"ESOL (logS)": -8.399177000000003,
"LogP": 5.174440000000004,
"Molecular Weight": 430.52900000000017,
"QED": 0.484307224679029
} | C25H22N2O3S | ['[16*]c1ccc(C)c(C)c1', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
CCOC(=O)c1c(C)[nH]c(/C=C2\S/C(=N\c3ccc(OC)cc3)N(c3ccc(OC)cc3)C2=O)c1C | {
"ESOL (logS)": -11.176140400000005,
"LogP": 5.634040000000006,
"Molecular Weight": 505.5960000000003,
"QED": 0.33025563651566275
} | C27H27N3O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[7*]=Cc1[nH]c(C)c([16*])c1C', '[7*]=C1S/C(=N\\c2ccc([16*])cc2)N([10*])C1=O', '[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[7*]=C1S/C(=N\\c2ccc([16*])cc2)N([10*])C1=O', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[7*]=Cc1[nH]c(C)c([16*])c1C', ['6', '16']], ['[7*]=Cc1[nH]c(C)c([16*])c1C', '[7*]=C1S/C(=N\\c2ccc(... |
COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@H](C(=O)O)C(C)C)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 | {
"ESOL (logS)": -29.6645246,
"LogP": 4.273700000000009,
"Molecular Weight": 1191.627999999999,
"QED": 0.018047933655444298
} | C56H98N10O14Si2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccc(=O)n([9*])c1=O', '[13*]C1O[C@@H]([13*])[C@H]([15*])[C@@H]1[15*]', '[1*]C(=O)[C@@H]([4*])[C@H]([8*])O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*... | [['[1*]C(=O)[C@@H]([4*])[C@H]([8*])O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*... |
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1SCCN(C)C | {
"ESOL (logS)": -12.950783800000004,
"LogP": 5.165700000000004,
"Molecular Weight": 502.6440000000003,
"QED": 0.22871805206321355
} | C27H30N6O2S | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cc([16*])c([16*])cc1[16*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1cn(C)c2ccccc12', '[3*]OC', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['5', '16']], ['[5*]N[5*]', ... |
Nc1cc(O)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 | {
"ESOL (logS)": -8.228264400000004,
"LogP": 4.111200000000004,
"Molecular Weight": 423.58200000000016,
"QED": 0.5571244225952008
} | C24H29N3O2S | ['[16*]c1ccc(O)cc1N', '[4*]CCCC([6*])=O', '[5*]N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3'] | [['[4*]CCCC([6*])=O', '[5*]N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3', ['4', '5']], ['[4*]CCCC([6*])=O', '[16*]c1ccc(O)cc1N', ['6', '16']]] |
COc1ccc(CC[C@H](NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2)C(=O)OC(C)(C)C)cc1 | {
"ESOL (logS)": -12.824580400000006,
"LogP": 4.841100000000004,
"Molecular Weight": 504.6270000000003,
"QED": 0.26913154560016384
} | C30H36N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H]([4*])CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(N)c([16*])c1', '[8*]CC[8*]', '[16*]c1ccc(O)cc1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)[C@@H]([4*])CC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(N)c([16*])c1', ['6', '16']], ['[1*]C(... |
CNc1cc(-c2nnc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)s2)ccn1 | {
"ESOL (logS)": -10.673679200000002,
"LogP": 3.4379000000000017,
"Molecular Weight": 451.58100000000013,
"QED": 0.3579965173438645
} | C21H21N7OS2 | ['[5*]NC', '[14*]c1cc([16*])ccn1', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']], ['[1*]C(=O)[C@@H]([4*... |
O=C(NCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -7.306559200000002,
"LogP": 3.356700000000002,
"Molecular Weight": 298.36100000000005,
"QED": 0.8729277909758553
} | C18H19FN2O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
Cc1cccc(NC(=O)CSc2nnc(C)c(O)n2)c1 | {
"ESOL (logS)": -5.2848068,
"LogP": 1.9248399999999999,
"Molecular Weight": 290.348,
"QED": 0.8364491928177304
} | C13H14N4O2S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc(C)c(O)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)c(O)n1', ['11', '14']]] |
COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -9.810803000000005,
"LogP": 5.468900000000005,
"Molecular Weight": 519.5800000000003,
"QED": 0.3067843642403371
} | C31H26FN5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1ncc([16*])c([14*])n1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1cnc2ccccc2c1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '14']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[... |
COc1ccc(/C=C/C(C)=O)c(OCC=C(C)C)c1 | {
"ESOL (logS)": -7.9907766,
"LogP": 3.642400000000003,
"Molecular Weight": 260.3329999999999,
"QED": 0.5783438001592944
} | C16H20O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', '[7*]=CC(C)=O', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)C'] | [['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1[16*]', '[7*]=CC(C)=O', ['7', '7']], ['[4*]CC=[7*]', '[7*]=C(C)C', ['7', '7']]] |
CN1CCC(CN(C)C(=O)c2cc(C3CCCN3C)ccn2)CC1 | {
"ESOL (logS)": -6.0100742,
"LogP": 2.2620999999999993,
"Molecular Weight": 330.47600000000006,
"QED": 0.848918656374329
} | C19H30N4O | ['[15*]C1CCN(C)CC1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[13*]C1CCCN1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCN(C)CC1', ['8', '15']], ['[13*]C1CCCN1C', '[14*]c1cc([16*])ccn1', ['13', '16']]] |
CCCN(CCO)Cc1nc2c(OCC3CCCCC3)cccc2[nH]1 | {
"ESOL (logS)": -10.593588400000002,
"LogP": 3.726300000000002,
"Molecular Weight": 345.487,
"QED": 0.7269052439139785
} | C20H31N3O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[14*]c1nc2c([16*])cccc2[nH]1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c([16*])cccc2[nH]1', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c([16*])cccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCC... |
Cc1cc(C)c(C2=C(O)C(C)(C)N(OCc3ccccc3)C2=O)c(C)c1 | {
"ESOL (logS)": -7.634108000000002,
"LogP": 4.633560000000004,
"Molecular Weight": 351.4460000000001,
"QED": 0.8733185638806793
} | C22H25NO3 | ['[3*]ON1C(=O)C(c2c(C)cc(C)cc2C)=C(O)C1(C)C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]ON1C(=O)C(c2c(C)cc(C)cc2C)=C(O)C1(C)C', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)c1ccc(NC(=O)C2CC2c2ccco2)nc1 | {
"ESOL (logS)": -5.716348,
"LogP": 2.4828,
"Molecular Weight": 271.32,
"QED": 0.9277738098541314
} | C15H17N3O2 | ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
CC(=O)Nc1nc(C(=O)Oc2cc(C)ccc2C)cs1 | {
"ESOL (logS)": -5.314783,
"LogP": 2.937540000000001,
"Molecular Weight": 290.344,
"QED": 0.6967932710707542
} | C14H14N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
Nc1ccc(Cn2c(CO)nc3ccc(F)cc32)cn1 | {
"ESOL (logS)": -4.352870599999999,
"LogP": 1.6932,
"Molecular Weight": 272.283,
"QED": 0.7603727732458986
} | C14H13FN4O | ['[16*]c1ccc(N)nc1', '[8*]C[8*]', '[9*]n1c([14*])nc2ccc(F)cc21', '[8*]CO'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2ccc(F)cc21', ['8', '9']], ['[8*]CO', '[9*]n1c([14*])nc2ccc(F)cc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(N)nc1', ['8', '16']]] |
Cc1ccc2nc(NC(=O)c3cnn(C)c3N)sc2c1 | {
"ESOL (logS)": -3.9423712,
"LogP": 2.17272,
"Molecular Weight": 287.348,
"QED": 0.7560541732812486
} | C13H13N5OS | ['[14*]c1nc2ccc(C)cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1N', ['6', '16']]] |
CCN(CC)S(=O)(=O)c1ccc(OC)c(-c2noc(C)n2)c1 | {
"ESOL (logS)": -7.2144136,
"LogP": 2.08412,
"Molecular Weight": 325.39000000000004,
"QED": 0.8081239111724083
} | C14H19N3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC', '[14*]c1noc(C)n1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[14*]c1noc(C)n1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl | {
"ESOL (logS)": -13.064047400000007,
"LogP": 5.306960000000007,
"Molecular Weight": 604.6230000000004,
"QED": 0.33432343693481076
} | C31H43Cl2N5O3 | ['[8*]CCC', '[9*]n1c([14*])nc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', '[16*]c1ccc2c(c1)OCCO2', 'Cl', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc([14*])c1C', ['6', '14']], ['[8*]CCC', '[9*]n1c([14*])nc([14*])c1C', ['8', '14']], ['[9*]... |
Cc1ccc(OCC(=O)N2CC[NH+]([C@H]3CCC[C@H](C)C3)CC2)cc1 | {
"ESOL (logS)": -5.7153366000000005,
"LogP": 1.6796199999999997,
"Molecular Weight": 331.48000000000013,
"QED": 0.9107695761611674
} | C20H31N2O2+ | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', '[15*][C@H]1CCC[C@H](C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N1CC[NH+]([5*])CC1', '[15*][C@H]1CCC[C@H](C)C1', ['5', '15']]] |
COC(=O)N(C)CC(=O)NCC(OC)c1ccccc1 | {
"ESOL (logS)": -6.4367638,
"LogP": 1.1884999999999994,
"Molecular Weight": 280.324,
"QED": 0.8495953658482953
} | C14H20N2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16... |
Cc1cccc(C2CNCC2C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)c1 | {
"ESOL (logS)": -6.193471200000001,
"LogP": 3.4316200000000014,
"Molecular Weight": 381.86300000000006,
"QED": 0.6503216003161724
} | C21H20ClN3O2 | ['[16*]c1cccc(C)c1', '[15*]C1CNCC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc2cc[nH]c(=O)c2cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2cc[nH]c(=O)c2cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CNCC1[15*]', ['6', '15']], ['[15*]C1CNCC1[15*]', '[16*]c1cccc(C)c1', ['15', '16']]] |
O=C1c2ccccc2C(=O)N1c1ccc(Cc2ccncc2)cc1 | {
"ESOL (logS)": -5.998922800000001,
"LogP": 3.4730000000000016,
"Molecular Weight": 314.344,
"QED": 0.6955519641708957
} | C20H14N2O2 | ['[10*]N1C(=O)c2ccccc2C1=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[10*]N1C(=O)c2ccccc2C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC(=O)N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@H]12 | {
"ESOL (logS)": -2.1667632,
"LogP": -1.3762999999999994,
"Molecular Weight": 242.23100000000002,
"QED": 0.48249493434889784
} | C10H14N2O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*][C@H]1[C@H]2[C@@H]1[C@@]([15*])(N)C[C@@H]2[15*]', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1[C@H]2[C@@H]1[C@@]([15*])(N)C[C@@H]2[15*]', ['5', '15']], ['[6*]C(=O)O', '[15*][C@H]1[C@H]2[C@@H]1[C@@]([15*])(N)C[C@@H]2[15*]', ['6', '15']], ['[6*]C(=O)O', '[15*][C@H]1[C@H]2[C@@H]1[C@@]([15*])(N)C[C@@H]2[15*]', ['6', '15']]] |
CC(Sc1nncs1)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -6.3473310000000005,
"LogP": 2.3351000000000006,
"Molecular Weight": 279.39,
"QED": 0.8535426845468005
} | C12H13N3OS2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
C=CCNC(=O)C1(c2cccc(Br)c2)CCOCC1 | {
"ESOL (logS)": -6.375836600000001,
"LogP": 2.799500000000001,
"Molecular Weight": 324.2180000000002,
"QED": 0.8651608012059963
} | C15H18BrNO2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1cccc(Br)c1', ['15', '16']]] |
COc1ccc2c(c1)nc(C1CC1)n2-c1ccccc1 | {
"ESOL (logS)": -5.965078600000002,
"LogP": 3.911500000000003,
"Molecular Weight": 264.328,
"QED": 0.7167817953830435
} | C17H16N2O | ['[3*]OC', '[9*]n1c([14*])nc2cc([16*])ccc21', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[3*]OC', '[9*]n1c([14*])nc2cc([16*])ccc21', ['3', '16']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[15*]C1CC1', ['14', '15']]] |
NCCOCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 | {
"ESOL (logS)": -12.143447600000002,
"LogP": 3.6842000000000024,
"Molecular Weight": 522.9680000000001,
"QED": 0.27286675264992155
} | C26H24ClFN6O3 | ['[4*]CCN', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[14*]c1ncccc1F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']... |
COCCNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C | {
"ESOL (logS)": -6.4021778000000005,
"LogP": 2.1534000000000004,
"Molecular Weight": 285.409,
"QED": 0.8434471490488412
} | C14H23NO3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C', ['5', '12']]] |
N#Cc1ccc(OCCn2ccc(-c3ccccc3)n2)cc1 | {
"ESOL (logS)": -7.275387000000001,
"LogP": 3.5007800000000016,
"Molecular Weight": 289.338,
"QED": 0.722005867198499
} | C18H15N3O | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCn1c(SCc2nncn2C)nnc1-c1ccccc1C | {
"ESOL (logS)": -6.724750200000001,
"LogP": 2.6942200000000005,
"Molecular Weight": 314.41800000000006,
"QED": 0.6776310712160601
} | C15H18N6S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nncn1C', '[16*]c1ccccc1C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1nncn1C', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1C', ['14', '16']]] |
CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC#N)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O | {
"ESOL (logS)": -12.2607636,
"LogP": 3.5222800000000043,
"Molecular Weight": 1139.956,
"QED": 0.10367721134693099
} | C54H52Cl2N8O16 | ['[5*]NC', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([15*])[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21', '[8*]CC#N', '[3*]OC'] | [['[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([15*])[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]NC', ['4', '5']], ['[5*]N... |
CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc2nsnc12 | {
"ESOL (logS)": -7.377007600000001,
"LogP": 1.7673,
"Molecular Weight": 394.4530000000001,
"QED": 0.6878861279169816
} | C16H15FN4O3S2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[12*]S(=O)(=O)c1cccc2nsnc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc2nsnc12', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCc1noc(CSc2nccn2-c2ccccc2)n1 | {
"ESOL (logS)": -6.878732000000001,
"LogP": 3.110000000000001,
"Molecular Weight": 286.36,
"QED": 0.6744770498008321
} | C14H14N4OS | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2ccccc2oc1=O | {
"ESOL (logS)": -8.797454600000005,
"LogP": 4.950500000000004,
"Molecular Weight": 419.45800000000025,
"QED": 0.36536938137668035
} | C23H17NO5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1scc([16*])c1[16*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O'] | [['[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*]', '[14*]c1scc([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1scc([16*])c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']], ['[14*]c1scc([16*])c1... |
CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(CCC3CCCCC3)c2)N=C1N | {
"ESOL (logS)": -8.606745000000004,
"LogP": 3.3408000000000015,
"Molecular Weight": 443.55500000000035,
"QED": 0.629452564590017
} | C25H29N7O | ['[13*]C1([13*])N=C(N)N(C)C1=O', '[16*]c1cccc([16*])c1', '[16*]c1cncnc1', '[9*]n1cc([16*])cn1', '[8*]CC[8*]', '[15*]C1CCCCC1'] | [['[8*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[13*]C1([13*])N=C(N)N(C)C1=O', '[16*]c1cccc([16*])c1', ['13', '16']], ['[13*]C1([13*])N=C(N)N(C)C1=O', '[9*]n1cc([16*])cn1', ['13', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cncnc1', ['16', '16']]] |
C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#Cc3ccccc3)cc2)c1C | {
"ESOL (logS)": -5.564066300000001,
"LogP": 2.7875900000000016,
"Molecular Weight": 356.43300000000005,
"QED": 0.29156318365998196
} | C21H20N6 | ['[9*]n1ncc(/C(C)=N/NC(=N)N)c1C', '[16*]c1ccc(C#Cc2ccccc2)cc1'] | [['[9*]n1ncc(/C(C)=N/NC(=N)N)c1C', '[16*]c1ccc(C#Cc2ccccc2)cc1', ['9', '16']]] |
CN(C)C(C)(C#N)Cc1ccc(Br)cc1 | {
"ESOL (logS)": -5.370806400000001,
"LogP": 2.8354800000000013,
"Molecular Weight": 267.17,
"QED": 0.8415844099061184
} | C12H15BrN2 | ['[5*]N(C)C', '[4*]C(C)(C#N)C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C(C)(C#N)C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C(C)(C#N)C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COc1ccc(OC)c(-c2nc3n(c2/C=C2/C(=O)Nc4ccccc42)CCS3)c1 | {
"ESOL (logS)": -7.476360800000003,
"LogP": 4.165700000000003,
"Molecular Weight": 405.47900000000016,
"QED": 0.6603570069953784
} | C22H19N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[7*]=Cc1c([14*])nc2n1CCS2', '[7*]=C1C(=O)Nc2ccccc21'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1c([14*])nc2n1CCS2', '[7*]=C1C(=O)Nc2ccccc21', ['7', '7']], ['[7*]=Cc1c([14*])nc2n1CCS2', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N(C)[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21 | {
"ESOL (logS)": -14.860775400000001,
"LogP": 2.5105200000000005,
"Molecular Weight": 645.6690000000001,
"QED": 0.16017867046118847
} | C33H35N5O9 | ['[4*]CC#C', '[5*]N([5*])C1CCc2cc3nc(C)nc(O)c3cc21', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[C@H]([4*])C(=O)O', '[5*]N([5*])C', '[4*][C@H](CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@H]([4*])C(=O)O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])C1CCc2cc3nc(C)nc(O)c3cc21', ['4', '5']], ['[1*]C(=O)CC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](CCC(=O)O)C(=O)O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C1CCc2cc3nc(C)nc... |
CCCCCCCCOC(=S)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -15.027614200000004,
"LogP": 7.326400000000005,
"Molecular Weight": 445.4810000000001,
"QED": 0.26734187245492075
} | C20H26Cl2N2OS2 | ['[4*]CCCCCCCC', '[3*]OC(=S)S[11*]', '[4*]C([8*])C[8*]', '[9*]n1ccnc1', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]OC(=S)S[11*]', '[4*]CCCCCCCC', ['3', '4']], ['[4*]C([8*])C[8*]', '[3*]OC(=S)S[11*]', ['4', '11']], ['[4*]C([8*])C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C([8*])C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(Br)cc2)C1)N[N+](=O)[O-] | {
"ESOL (logS)": -10.636026300000001,
"LogP": 1.5221699999999998,
"Molecular Weight": 520.8160000000001,
"QED": 0.0895760407982987
} | C18H27BrClN7O4 | ['Cl', '[5*]NC(=N)N[N+](=O)[O-]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[13*][C@@H]1C[C@H]([15*])CN1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]NC(=N)N[N+](=O)[O-]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[5*]N[5*]', '[13*][C@@H]1C[C@H]([15*])CN1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1C[C@H]([15*])CN1', ['6'... |
CCN(CC)C(=O)c1ccccc1NCc1nc(-c2ccco2)no1 | {
"ESOL (logS)": -8.8253056,
"LogP": 3.423700000000002,
"Molecular Weight": 340.38300000000004,
"QED": 0.7092249658055714
} | C18H20N4O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccco1'] | [['[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']], ['[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']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['... |
Cc1cc(Nc2cc(C)on2)nc(NCc2cc(-c3ccccc3)no2)n1 | {
"ESOL (logS)": -8.4448848,
"LogP": 4.092140000000001,
"Molecular Weight": 362.39300000000003,
"QED": 0.5286189783575671
} | C19H18N6O2 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[14*]c1cc(C)on1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(=O)NCc1cccnc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C | {
"ESOL (logS)": -17.5498488,
"LogP": 4.407940000000003,
"Molecular Weight": 745.943,
"QED": 0.19203823991558974
} | C40H51N5O7S | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N1CSC(C)(C)[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H]([4*])C[8*]', '[5*]N1CSC(C)(C)[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']... |
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