smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCOC5(CC5)C4)ncn3)c2c1 | {
"ESOL (logS)": -6.604778400000002,
"LogP": 3.1763000000000012,
"Molecular Weight": 365.4370000000001,
"QED": 0.7652488191027156
} | C20H23N5O2 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1n[nH]c2ccc([16*])cc12', '[14*]c1cc([14*])ncn1', '[5*]N1CCOC2(CC2)C1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['3', '16']], ['[5*]N1CCOC2(CC2)C1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[14*]c1n[nH]c2ccc([16*])cc12', '[14*]c1cc([14*])ncn1', ['14', '14']]] |
Cc1cc(OC(C)C(=O)OC2CC3CCC(C2)N3C)ccc1Cl | {
"ESOL (logS)": -6.888647000000001,
"LogP": 3.584120000000002,
"Molecular Weight": 337.847,
"QED": 0.7870761002031303
} | C18H24ClNO3 | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[15*]C1CC2CCC(C1)N2C'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC2CCC(C1)N2C', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(C)c1', ['3', '16']]] |
CC(C)(C)c1ccc(SS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 | {
"ESOL (logS)": -7.740310000000004,
"LogP": 5.762600000000006,
"Molecular Weight": 362.56000000000006,
"QED": 0.650736994598967
} | C20H26O2S2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[11*]SS(=O)(=O)c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)(C)C', '[11*]SS(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[11*]SS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CC(=O)NC/C=C1\CCc2ccc3nc(CCCCc4ccccc4)oc3c21 | {
"ESOL (logS)": -10.138907800000002,
"LogP": 4.858900000000005,
"Molecular Weight": 374.4840000000001,
"QED": 0.6010431062827791
} | C24H26N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC=[7*]', '[7*]=C1CCc2ccc3nc([14*])oc3c21', '[8*]CCCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=[7*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC=[7*]', '[7*]=C1CCc2ccc3nc([14*])oc3c21', ['7', '7']], ['[8*]CCCC[8*]', '[7*]=C1CCc2ccc3nc([14*])oc3c21', ['8', '14']], ['[8*]CCCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(C(F)(F)F)n[nH]c1NC(=O)C(C)NS(C)(=O)=O | {
"ESOL (logS)": -4.672857400000001,
"LogP": 0.61312,
"Molecular Weight": 314.2890000000001,
"QED": 0.7572685393812599
} | C9H13F3N4O3S | ['[14*]c1n[nH]c([14*])c1C', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])c1C', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1n[nH]c([14*])c1C', ['8', '14']]] |
CC(C)OCCC(=O)Nc1ccn(Cc2cccc3cccnc23)n1 | {
"ESOL (logS)": -8.759064200000001,
"LogP": 3.233200000000002,
"Molecular Weight": 338.41100000000006,
"QED": 0.7179432526814074
} | C19H22N4O2 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
CCNC(=O)N1CCCC(c2n[nH]c(-c3ccccc3)n2)C1 | {
"ESOL (logS)": -5.085921600000001,
"LogP": 2.3806000000000003,
"Molecular Weight": 299.37800000000004,
"QED": 0.913532156926122
} | C16H21N5O | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[14*]c1n[nH]c([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CSc1ccc(NC(=O)c2c[nH]nc2-c2ccccc2F)cn1 | {
"ESOL (logS)": -6.698456400000001,
"LogP": 3.5850000000000017,
"Molecular Weight": 328.372,
"QED": 0.7181775108340176
} | C16H13FN4OS | ['[11*]SC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[11*]SC', '[14*]c1ccc([16*])cn1', ['11', '14']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1F', ['14', '16']]] |
Cc1nnc(NC(=O)c2ccc(CCNS(C)(=O)=O)cc2)s1 | {
"ESOL (logS)": -6.6126936,
"LogP": 1.19052,
"Molecular Weight": 340.43000000000006,
"QED": 0.8224376518331123
} | C13H16N4O3S2 | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CS(=O)(=O)CCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21 | {
"ESOL (logS)": -8.685804800000003,
"LogP": 3.1408000000000014,
"Molecular Weight": 465.9840000000002,
"QED": 0.4359518292158382
} | C20H20ClN3O4S2 | ['[8*]CCS(C)(=O)=O', '[9*]n1c([14*])nc2cc(Cl)ccc21', '[8*]C[8*]', '[9*]n1cc(S(C)(=O)=O)c2ccccc21'] | [['[8*]CCS(C)(=O)=O', '[9*]n1c([14*])nc2cc(Cl)ccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc(S(C)(=O)=O)c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc(Cl)ccc21', ['8', '14']]] |
O=C(O)c1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1 | {
"ESOL (logS)": -5.347358400000001,
"LogP": 3.6906000000000017,
"Molecular Weight": 317.142,
"QED": 0.7573629349326892
} | C14H9BrN2O2 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccc(Br)cc2[nH]1'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc2ccc(Br)cc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1 | {
"ESOL (logS)": -5.589958600000001,
"LogP": 0.8941199999999998,
"Molecular Weight": 282.365,
"QED": 0.8720771641334127
} | C13H18N2O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CCc1noc(CC)c1CC(=O)N1C(C)CCCC1C | {
"ESOL (logS)": -6.300837200000001,
"LogP": 3.131400000000002,
"Molecular Weight": 278.39599999999996,
"QED": 0.8497387901998784
} | C16H26N2O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[1*]C(=O)C[8*]', '[5*]N1C(C)CCCC1C'] | [['[1*]C(=O)C[8*]', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
CC(NC(C)(C)C)C(O)COc1ccccc1/C=C/C#N | {
"ESOL (logS)": -7.398022600000001,
"LogP": 2.7396800000000017,
"Molecular Weight": 288.391,
"QED": 0.7899772606371833
} | C17H24N2O2 | ['[4*]CC(O)C([4*])C', '[5*]N[5*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', '[7*]=CC#N'] | [['[3*]O[3*]', '[4*]CC(O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccccc1[16*]', '[7*]=CC#N', ['7', '7']]] |
Cc1ccc(C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N(C)C)nc12 | {
"ESOL (logS)": -12.204449,
"LogP": 4.749320000000003,
"Molecular Weight": 554.577,
"QED": 0.3030541072594643
} | C27H29F3N8O2 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N(C)C', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1ncc2ncnc([14*])c2n1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2ncnc([14*])c2n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1ncc2ncnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16... |
CC(C)(CO)N1CCN(S(=O)(=O)CC2CCCCC2)CC1 | {
"ESOL (logS)": -5.994144600000001,
"LogP": 1.2849999999999995,
"Molecular Weight": 318.4830000000002,
"QED": 0.8295304838516072
} | C15H30N2O3S | ['[4*]C(C)(C)CO', '[5*]N1CCN([5*])CC1', '[8*]CS([12*])(=O)=O', '[15*]C1CCCCC1'] | [['[4*]C(C)(C)CO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[15*]C1CCCCC1', ['8', '15']]] |
COc1ccc(C(=O)Oc2ccc(Br)cc2)nn1 | {
"ESOL (logS)": -5.200684799999999,
"LogP": 2.4669,
"Molecular Weight": 309.11899999999997,
"QED": 0.6436668369249385
} | C12H9BrN2O3 | ['[3*]OC', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']]] |
COc1cccc(CN2CCN(C(=O)c3ccc(OC)o3)CC2=O)c1 | {
"ESOL (logS)": -6.467357400000001,
"LogP": 1.7814,
"Molecular Weight": 344.36700000000013,
"QED": 0.8267097894083999
} | C18H20N2O5 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[5*]N1CCN([10*])C(=O)C1', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]OC', '[14*]c1ccc([14*])o1', ['3', '14']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Nc1ncnc2c1c(SCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -6.579068400000001,
"LogP": -0.4599,
"Molecular Weight": 468.51700000000017,
"QED": 0.3283140504501826
} | C17H20N6O6S2 | ['[9*]n1nc([14*])c2c(N)ncnc21', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OS(N)(=O)=O'] | [['[3*]OS(N)(=O)=O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[11*]S[11*]', '[9*]... |
N=C(N)NC(=O)c1nc(-c2ccco2)c(N2CCCCCC2)nc1N | {
"ESOL (logS)": -4.296180300000001,
"LogP": 1.3224699999999998,
"Molecular Weight": 343.3910000000002,
"QED": 0.4850885966240237
} | C16H21N7O2 | ['[5*]NC(=N)N', '[1*]C([6*])=O', '[14*]c1nc([14*])c(N)nc1[14*]', '[14*]c1ccco1', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]NC(=N)N', ['1', '5']], ['[5*]N1CCCCCC1', '[14*]c1nc([14*])c(N)nc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(N)nc1[14*]', ['6', '14']], ['[14*]c1nc([14*])c(N)nc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
Cc1cc2cc3cc(C)c(NC(=O)CC(N)C(=O)O)cc3nc2cc1N | {
"ESOL (logS)": -5.857193,
"LogP": 2.3275399999999995,
"Molecular Weight": 352.39400000000006,
"QED": 0.4208230552169708
} | C19H20N4O3 | ['[16*]c1cc2nc3cc(N)c(C)cc3cc2cc1C', '[5*]N[5*]', '[1*]C(=O)CC(N)C(=O)O'] | [['[1*]C(=O)CC(N)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2nc3cc(N)c(C)cc3cc2cc1C', ['5', '16']]] |
O=C(Nc1ccc(Br)cc1)C1CCOCC1 | {
"ESOL (logS)": -4.656694600000002,
"LogP": 2.8142000000000014,
"Molecular Weight": 284.1530000000001,
"QED": 0.9065185044139437
} | C12H14BrNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']]] |
COc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2C)cc1 | {
"ESOL (logS)": -7.286075200000002,
"LogP": 3.231320000000001,
"Molecular Weight": 350.3780000000001,
"QED": 0.6580897105887993
} | C19H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nc... |
O=C(NC1CCN(Cc2ccc3c(c2)OCCO3)CC1)c1ccc(-c2cccc(Cl)c2)s1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.323235600000006,
"LogP": 5.867400000000004,
"Molecular Weight": 583.0280000000004,
"QED": 0.39135763543285085
} | C27H26ClF3N2O5S | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', '[14*]c1ccc([14*])s1', '[16*]c1cccc(Cl)c1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']], ['[14*]c1ccc([14*])s1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
COC(=O)N/N=C(/CCC(=O)Nc1ccc(C)c(C)c1)CC(=O)C(C)(C)C | {
"ESOL (logS)": -9.241755000000003,
"LogP": 3.7394400000000028,
"Molecular Weight": 375.4690000000002,
"QED": 0.5602785300844441
} | C20H29N3O4 | ['[3*]OC', '[1*]C(=O)CC/C(CC(=O)C(C)(C)C)=N/NC([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)CC/C(CC(=O)C(C)(C)C)=N/NC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC/C(CC(=O)C(C)(C)C)=N/NC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']]] |
CC(C)(C)n1cnnc1SCc1noc(Cc2ccccc2)n1 | {
"ESOL (logS)": -7.1989558,
"LogP": 3.2992000000000017,
"Molecular Weight": 329.429,
"QED": 0.6689872636304394
} | C16H19N5OS | ['[8*]C(C)(C)C', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O | {
"ESOL (logS)": -16.762393600000003,
"LogP": 1.2686000000000017,
"Molecular Weight": 643.7380000000003,
"QED": 0.08321306135798295
} | C32H45N5O9 | ['[4*][C@@H](CC)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(O)ccc1O'] | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]... |
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc3nccnc3c2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2NC(=O)O[C@]12C | {
"ESOL (logS)": -11.580614800000003,
"LogP": 4.276300000000004,
"Molecular Weight": 793.959,
"QED": 0.1758492309071237
} | C42H59N5O10 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)/C(=N\\OC)[C@H](C)[C@H]2NC(=O)O[C@@]21C', '[3*]O[3*]', '[13*]C1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]O[3*]', '[4*]CC#Cc1ccc2nccnc2c1'] | [['[3*]O[3*]', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)/C(=N\\OC)[C@H](C)[C@H]2NC(=O)O[C@@]21C', ['3', '4']], ['[3*]O[3*]', '[4*]CC#Cc1ccc2nccnc2c1', ['3', '4']], ['[3*]O[3*]', '[13*]C1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)... |
COCCCNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1 | {
"ESOL (logS)": -6.7826506,
"LogP": 1.3926,
"Molecular Weight": 315.3730000000001,
"QED": 0.791239905929678
} | C17H21N3O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)c1ccccc1)C(N)=O | {
"ESOL (logS)": -10.508535400000003,
"LogP": -0.4335599999999961,
"Molecular Weight": 481.5610000000002,
"QED": 0.1102188185656061
} | C23H31N9O3 | ['[5*]NC(=N)N', '[4*]CCC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[C@H]([4*])C(N)=O', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[C@H]([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', ['5', '16... |
CCN(CC)c1ccc(C(=O)NCc2cc(C)on2)c(O)c1 | {
"ESOL (logS)": -7.251681,
"LogP": 2.4648200000000005,
"Molecular Weight": 303.36199999999997,
"QED": 0.8567849150549427
} | C16H21N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])c(O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[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*])[5*]', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on... |
O=C(CCc1ccccc1)N1CCC(N2CCNC2=O)CC1 | {
"ESOL (logS)": -5.500920000000001,
"LogP": 1.6354000000000002,
"Molecular Weight": 301.3900000000001,
"QED": 0.918881580088576
} | C17H23N3O2 | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[10*]N1CCNC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1CCNC1=O', '[5*]N1CCC([15*])CC1', ['10', '15']]] |
COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl | {
"ESOL (logS)": -13.054942000000004,
"LogP": 3.968600000000003,
"Molecular Weight": 543.0200000000003,
"QED": 0.3447481029146025
} | C27H31ClN4O6 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N1CCC[C@H]1[13*]', '[8*]CO', '[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)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']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14... |
COc1cccc(/C=C/c2ccccc2)c1 | {
"ESOL (logS)": -5.733039200000001,
"LogP": 3.8656000000000024,
"Molecular Weight": 210.276,
"QED": 0.6987324020473095
} | C15H14O | ['[3*]OC', '[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccccc1'] | [['[3*]OC', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccccc1', ['7', '7']]] |
O=C(NCCNCC(O)c1ccc(O)c(O)c1)Nc1ccccc1.O=C(O)C(=O)O | {
"ESOL (logS)": -7.0825202,
"LogP": 0.6980999999999994,
"Molecular Weight": 421.4060000000002,
"QED": 0.18067646769440884
} | C19H23N3O8 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(O)c(O)c1', '[5*]N[5*]', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[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']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(O)c(O)c1', ['8', '16']]] |
Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)N1CCCCC1 | {
"ESOL (logS)": -5.323224400000001,
"LogP": 2.58002,
"Molecular Weight": 317.3890000000002,
"QED": 0.8723019189094282
} | C17H23N3O3 | ['[9*]n1cnc2oc(C)c([16*])c2c1=O', '[8*]CC(C)C', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cnc2oc(C)c([16*])c2c1=O', ['6', '16']], ['[8*]CC(C)C', '[9*]n1cnc2oc(C)c([16*])c2c1=O', ['8', '9']]] |
COc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)c(OC)c1 | {
"ESOL (logS)": -5.790847200000001,
"LogP": 2.3905200000000004,
"Molecular Weight": 303.35800000000006,
"QED": 0.9418828713720951
} | C17H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1cc([16*])c(=O)cc1C', '[8*]C(C)(C)O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(C)(C)O', '[9*]n1cc([16*])c(=O)cc1C', ['8', '16']], ['[9*]n1cc([16*])c(=O)cc1C', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']]] |
O=C(NCC(O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.410041000000001,
"LogP": 3.0816000000000017,
"Molecular Weight": 311.71500000000003,
"QED": 0.9113883857551797
} | C15H12ClF2NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(F)c(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*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(OC)nc32)c1 | {
"ESOL (logS)": -7.238250000000001,
"LogP": 2.9190000000000014,
"Molecular Weight": 374.40000000000015,
"QED": 0.5344087693873544
} | C21H18N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['3', '14']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1ccccc1', ['14', '16']]] |
c1coc(-c2nnc3sc(Cc4ccc5c(c4)OCCO5)nn23)c1 | {
"ESOL (logS)": -5.411170800000001,
"LogP": 2.8078000000000003,
"Molecular Weight": 340.3640000000001,
"QED": 0.5708072056545305
} | C16H12N4O3S | ['[14*]c1ccco1', '[14*]c1nn2c([14*])nnc2s1', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']], ['[14*]c1ccco1', '[14*]c1nn2c([14*])nnc2s1', ['14', '14']]] |
Cc1nc(N2CCCCC2)c2oc(-c3ccccc3)cc2n1 | {
"ESOL (logS)": -5.5136616000000025,
"LogP": 4.188520000000003,
"Molecular Weight": 293.37,
"QED": 0.7102608321692264
} | C18H19N3O | ['[14*]c1cc2nc(C)nc([14*])c2o1', '[5*]N1CCCCC1', '[16*]c1ccccc1'] | [['[5*]N1CCCCC1', '[14*]c1cc2nc(C)nc([14*])c2o1', ['5', '14']], ['[14*]c1cc2nc(C)nc([14*])c2o1', '[16*]c1ccccc1', ['14', '16']]] |
CNC(=O)Oc1cccc(-c2cn3cc(Cl)ccc3n2)c1 | {
"ESOL (logS)": -4.985671600000002,
"LogP": 3.3729000000000013,
"Molecular Weight": 301.733,
"QED": 0.789279542249811
} | C15H12ClN3O2 | ['[5*]NC', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1cn2cc(Cl)ccc2n1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1cn2cc(Cl)ccc2n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1cc(Nc2nccc(-c3ncn(C)c3C)n2)cc2cc(C(=O)N(C)C)[nH]c12 | {
"ESOL (logS)": -6.841673800000002,
"LogP": 3.4206400000000015,
"Molecular Weight": 389.46300000000014,
"QED": 0.5579640494293399
} | C21H23N7O | ['[14*]c1cc2cc([16*])cc(C)c2[nH]1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1ncn(C)c1C', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2cc([16*])cc(C)c2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])cc(C)c2[nH]1', ['6', '14']], ['[14*]c1ccnc([14*])n1', '[14*]c1ncn(C)c1C', ['14', '14']]] |
CCN(CC)C(=O)CN(C)C(=O)c1c[nH]nc1-c1ccccc1Cl | {
"ESOL (logS)": -7.8611858,
"LogP": 2.6705000000000005,
"Molecular Weight": 348.83400000000006,
"QED": 0.8721225361214603
} | C17H21ClN4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]... |
Cc1ccc(CC(=O)N2CCN(C(=O)c3ccc(F)nc3)CC2)cc1 | {
"ESOL (logS)": -5.2740118,
"LogP": 2.05622,
"Molecular Weight": 341.3860000000001,
"QED": 0.8032085676259362
} | C19H20FN3O2 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)nc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)nc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CNC(=O)c1ccc(CN2CC(C)OCC2c2ccccc2)cc1 | {
"ESOL (logS)": -6.442594800000002,
"LogP": 3.008200000000002,
"Molecular Weight": 324.424,
"QED": 0.9398534995494624
} | C20H24N2O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CC(C)OCC1[13*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC(C)OCC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CC(C)OCC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -10.579962600000004,
"LogP": 5.925420000000004,
"Molecular Weight": 488.54000000000013,
"QED": 0.3406647674213658
} | C27H21FN2O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1nc2ccc(C)cc2s1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1nc2ccc(C)cc2s1', ['10', '14']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc(F)cc1', ['13', '1... |
CCCCN(C)C(=O)CCOc1cccc(N)c1 | {
"ESOL (logS)": -7.754726399999999,
"LogP": 2.2962,
"Molecular Weight": 250.34199999999996,
"QED": 0.7553772012938696
} | C14H22N2O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1cccc(N)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']]] |
COc1ccc2c(CC(=O)Nc3cc(Cl)ccc3F)coc2c1 | {
"ESOL (logS)": -7.386738200000002,
"LogP": 4.4151000000000025,
"Molecular Weight": 333.7460000000001,
"QED": 0.7688084650471878
} | C17H13ClFNO3 | ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])coc2c1', ['8', '16']]] |
CC(=O)NCCn1ncc2c(N3CCCCC3)ncnc21 | {
"ESOL (logS)": -4.726001999999999,
"LogP": 0.952699999999999,
"Molecular Weight": 288.35499999999996,
"QED": 0.9063289717821837
} | C14H20N6O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ncc2c([14*])ncnc21', '[5*]N1CCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[4*]CC[8*]', '[9*]n1ncc2c([14*])ncnc21', ['8', '9']]] |
Cc1c(NP(=S)(C(C)(C)C)C(C)(C)C)c(=O)n(-c2ccccc2)n1C | {
"ESOL (logS)": -7.162288600000003,
"LogP": 4.887820000000004,
"Molecular Weight": 379.51000000000005,
"QED": 0.7721000014874954
} | C19H30N3OPS | ['[9*]n1c(=O)c(NP(=S)(C(C)(C)C)C(C)(C)C)c(C)n1C', '[16*]c1ccccc1'] | [['[9*]n1c(=O)c(NP(=S)(C(C)(C)C)C(C)(C)C)c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
O=C(Cn1ccnc1)Nc1nc2ccc(Cl)cc2s1 | {
"ESOL (logS)": -5.233543200000001,
"LogP": 2.7849000000000004,
"Molecular Weight": 292.75100000000003,
"QED": 0.8073215227197476
} | C12H9ClN4OS | ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', '[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2s1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', ['8', '9']]] |
Cc1cccc(CN(C(=O)c2n[nH]c3ccccc23)C2CC2)c1 | {
"ESOL (logS)": -6.811317800000001,
"LogP": 3.676120000000002,
"Molecular Weight": 305.38100000000014,
"QED": 0.7991375541579788
} | C19H19N3O | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
COCC(C)Nc1ncnc2sc3c(c12)CCC3 | {
"ESOL (logS)": -5.691753200000001,
"LogP": 2.626800000000001,
"Molecular Weight": 263.366,
"QED": 0.9208525264449193
} | C13H17N3OS | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCC3'] | [['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCC3', ['5', '14']]] |
CCC(CC)C(=O)Nc1nc2c(s1)COCC2 | {
"ESOL (logS)": -5.679016,
"LogP": 2.5905000000000005,
"Molecular Weight": 254.35499999999993,
"QED": 0.8981642469322391
} | C12H18N2O2S | ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', '[14*]c1nc2c(s1)COCC2'] | [['[1*]C(=O)C(CC)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)COCC2', ['5', '14']]] |
CC(NC(=O)c1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -7.695936399999999,
"LogP": 2.6451000000000002,
"Molecular Weight": 335.407,
"QED": 0.6477583748373019
} | C20H21N3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CSc1ccccc1CN1C[C@H]2CC[C@@H]1CN(Cc1[nH]cnc1C)C2 | {
"ESOL (logS)": -7.6484864,
"LogP": 3.5364200000000015,
"Molecular Weight": 356.53900000000004,
"QED": 0.8313912956424797
} | C20H28N4S | ['[11*]SC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', '[4*]C[8*]', '[14*]c1[nH]cnc1C'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['4', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['4', '5']], ['[4*]C[8*]', '[14*]c1[nH]cnc1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1 | {
"ESOL (logS)": -11.850568000000004,
"LogP": 5.378900000000005,
"Molecular Weight": 499.65500000000037,
"QED": 0.3891886711645618
} | C31H37N3O3 | ['[1*]C(=O)[C@]([4*])(C)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1C2CC3CC(C2)CC1C3', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@]([4*])(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1C2CC3CC(C2)CC1C3', ['3', '15']], ['[1*]C(=O)[C@]([4*])(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@]([4*... |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O... | {
"ESOL (logS)": -81.17138899999998,
"LogP": -2.086999999999942,
"Molecular Weight": 3211.64499999999,
"QED": 0.014357066562639154
} | C152H188N34O37S4 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[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*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H](... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[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*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']]... |
CNC(=O)COC(=O)c1ccc(NC(=O)c2cccs2)cc1 | {
"ESOL (logS)": -6.2508108,
"LogP": 1.9031999999999993,
"Molecular Weight": 318.35400000000004,
"QED": 0.8247621668749265
} | C15H14N2O4S | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['... |
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(N)=CC1=O | {
"ESOL (logS)": -5.666844600000001,
"LogP": 4.0961000000000025,
"Molecular Weight": 327.4680000000001,
"QED": 0.6134695748237852
} | C21H29NO2 | ['[15*][C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12', '[8*]CC1=CC(=O)C(N)=CC1=O'] | [['[8*]CC1=CC(=O)C(N)=CC1=O', '[15*][C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12', ['8', '15']]] |
O=C1C(Nc2ccccc2)=C(Nc2ccccc2)C(=O)c2ccccc21 | {
"ESOL (logS)": -7.350250400000002,
"LogP": 4.501400000000003,
"Molecular Weight": 340.38200000000006,
"QED": 0.7339943355330157
} | C22H16N2O2 | ['[5*]NC1=C(N[5*])C(=O)c2ccccc2C1=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[5*]NC1=C(N[5*])C(=O)c2ccccc2C1=O', '[16*]c1ccccc1', ['5', '16']], ['[5*]NC1=C(N[5*])C(=O)c2ccccc2C1=O', '[16*]c1ccccc1', ['5', '16']]] |
CC(C)(C)[C@H]1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1 | {
"ESOL (logS)": -5.876377200000004,
"LogP": 4.441700000000004,
"Molecular Weight": 315.5010000000001,
"QED": 0.871796323903898
} | C21H33NO | ['[8*]C(C)(C)C', '[15*][C@H]1CC[C@@H](O)[C@H]([15*])C1', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])CC1', '[15*][C@H]1CC[C@@H](O)[C@H]([15*])C1', ['5', '15']], ['[8*]C(C)(C)C', '[15*][C@H]1CC[C@@H](O)[C@H]([15*])C1', ['8', '15']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)N(C)c3ccccc3)c2)cc1 | {
"ESOL (logS)": -9.033471800000001,
"LogP": 4.098700000000004,
"Molecular Weight": 403.4340000000001,
"QED": 0.45769854658977793
} | C24H21NO5 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1',... |
Oc1ccc(Br)c(F)c1Cl | {
"ESOL (logS)": -2.9624888,
"LogP": 2.9471999999999996,
"Molecular Weight": 225.444,
"QED": 0.6731787460420747
} | C6H3BrClFO | ['Oc1ccc(Br)c(F)c1Cl'] | [] |
C[C@H](N)c1nnc(SCc2c(Cl)cccc2Cl)o1.Cl | {
"ESOL (logS)": -7.1055366000000015,
"LogP": 4.1102000000000025,
"Molecular Weight": 340.66299999999995,
"QED": 0.8484497503175336
} | C11H12Cl3N3OS | ['[8*][C@H](C)N', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl', 'Cl'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*][C@H](C)N', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
CN1CCN(C(=O)Cc2ccc(F)cc2F)c2ccc(F)cc21 | {
"ESOL (logS)": -5.145468800000001,
"LogP": 3.1294000000000013,
"Molecular Weight": 320.314,
"QED": 0.8486574926844419
} | C17H15F3N2O | ['[5*]N1CCN(C)c2cc(F)ccc21', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN(C)c2cc(F)ccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
COc1ccc(C[C@H]2CN(C(=O)c3ccncc3)CC[C@@H]2OC)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.130838000000002,
"LogP": 3.4433000000000016,
"Molecular Weight": 454.44500000000016,
"QED": 0.7447285881834553
} | C22H25F3N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[5*]N1CC[C@H]([15*])[C@@H]([15*])C1', '[1*]C([6*])=O', '[16*]c1ccncc1', '[3*]OC', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])[C@@H]([15*])C1', ['1', '5']], ['[3*]OC', '[5*]N1CC[C@H]([15*])[C@@H]([15*])C1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CC[C@H]([15*])[C@@H]([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]... |
Cc1ccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)cc1C | {
"ESOL (logS)": -5.2199364,
"LogP": 1.5616399999999997,
"Molecular Weight": 327.4360000000001,
"QED": 0.8814695687600601
} | C17H25N7 | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[5*]N1CCN(C)CC1'] | [['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 | {
"ESOL (logS)": -4.2963064000000015,
"LogP": 3.9200000000000026,
"Molecular Weight": 222.37199999999999,
"QED": 0.6666807797558786
} | C15H26O | ['[15*][C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1', '[8*]C(C)(C)O'] | [['[8*]C(C)(C)O', '[15*][C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1', ['8', '15']]] |
COCCCN=C(S)NN=C(S)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -7.6865664,
"LogP": 2.864600000000001,
"Molecular Weight": 332.88200000000006,
"QED": 0.21293205384796599
} | C12H17ClN4OS2 | ['[3*]OC', '[4*]CCCN=C(S)NN=C(S)N[5*]', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[4*]CCCN=C(S)NN=C(S)N[5*]', ['3', '4']], ['[4*]CCCN=C(S)NN=C(S)N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
COc1cccc(NC(=O)NCC2(O)CCCC2)c1OC | {
"ESOL (logS)": -6.2451282,
"LogP": 2.1304,
"Molecular Weight": 294.351,
"QED": 0.7769637333891913
} | C15H22N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCCC1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[4*]C[8*]', '[15*]C1(O)C... |
N#Cc1ccsc1NC(=O)COC(=O)c1ccc(O)cc1 | {
"ESOL (logS)": -5.482482599999999,
"LogP": 2.1208799999999997,
"Molecular Weight": 302.311,
"QED": 0.8426830991321839
} | C14H10N2O4S | ['[14*]c1sccc1C#N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
CC(C)[C@H](NC(=O)c1ccc(Cn2ccnc2)cc1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -8.678376000000002,
"LogP": 3.9348000000000027,
"Molecular Weight": 373.4600000000001,
"QED": 0.5375375250963093
} | C22H23N5O | ['[4*][C@H]([8*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*][C@H]([8*])C(C)C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nn1c(SCc2cn3cc(Cl)ccc3n2)nnc1C1CC1 | {
"ESOL (logS)": -5.812516800000001,
"LogP": 2.4627000000000008,
"Molecular Weight": 320.80900000000014,
"QED": 0.5901931126874289
} | C13H13ClN6S | ['[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[15*]C1CC1', ['14', '15']]] |
O=C(N1CCC(O)(C(F)(F)F)CC1)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1 | {
"ESOL (logS)": -9.634370800000003,
"LogP": 5.022000000000005,
"Molecular Weight": 666.534,
"QED": 0.3531310250058027
} | C26H24F10N2O5S | ['[1*]C([1*])=O', '[5*]N1CCC([15*])(O)CC1', '[8*]C(F)(F)F', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', '[16*]c1ccc([16*])cc1', '[8*]C(O)(C(F)(F)F)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', ['1', '5']], ['[8*]C(F)(F)F', '[5*]N1CCC([15*])(O)CC1', ['8', '15']], ['[8*]C(O)(C(F)(F)F)C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', '[16*]c1cc... |
C=C1C(=O)OC2CC3(C)C=CC(=O)C(=C)C3CC12 | {
"ESOL (logS)": -2.5398259999999997,
"LogP": 2.1955999999999998,
"Molecular Weight": 244.28999999999996,
"QED": 0.4843877593534451
} | C15H16O3 | ['C=C1C(=O)OC2CC3(C)C=CC(=O)C(=C)C3CC12'] | [] |
COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CN3CCN(C)CC3)cc1)C2 | {
"ESOL (logS)": -8.003907400000001,
"LogP": 2.637600000000001,
"Molecular Weight": 396.48700000000025,
"QED": 0.7483287757745581
} | C23H28N2O4 | ['[3*]OC', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', '[3*]OC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN(C)CC1'] | [['[3*]O[3*]', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', ['3', '15']], ['[3*]OC', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', ['3', '16']], ['[3*]OC', '[15*]C1Cc2cc([16*])c([16*])cc2C1=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16... |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3ccc(O)c(O)c3)c(O)c12 | {
"ESOL (logS)": -5.176333200000001,
"LogP": 3.6550000000000025,
"Molecular Weight": 378.33600000000007,
"QED": 0.33641190706804575
} | C21H14O7 | ['[14*]c1cc(=O)c2c(O)c([16*])c(O)cc2o1', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)c(O)c1'] | [['[14*]c1cc(=O)c2c(O)c([16*])c(O)cc2o1', '[16*]c1ccc(O)cc1', ['14', '16']], ['[14*]c1cc(=O)c2c(O)c([16*])c(O)cc2o1', '[16*]c1ccc(O)c(O)c1', ['16', '16']]] |
COCCC1(CNC(=O)c2cnn(-c3ccncc3)c2C)CCC1 | {
"ESOL (logS)": -8.242940800000001,
"LogP": 2.51232,
"Molecular Weight": 328.4160000000002,
"QED": 0.8477531215920244
} | C18H24N4O2 | ['[3*]OC', '[4*]CC[8*]', '[15*]C1([15*])CCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]CC[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ... |
CC1Cc2c(ccc(F)c2Cl)N1C(=O)Cc1nc(N2CCOCC2)c(F)c(=O)[nH]1 | {
"ESOL (logS)": -5.594769000000001,
"LogP": 2.0584,
"Molecular Weight": 424.8350000000002,
"QED": 0.8156227487779506
} | C19H19ClF2N4O3 | ['[5*]N1c2ccc(F)c(Cl)c2CC1C', '[1*]C(=O)C[8*]', '[14*]c1nc([14*])c(F)c(=O)[nH]1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1c2ccc(F)c(Cl)c2CC1C', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c(F)c(=O)[nH]1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc([14*])c(F)c(=O)[nH]1', ['8', '14']]] |
Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)c(F)c3F)sc2n1 | {
"ESOL (logS)": -7.614294000000002,
"LogP": 2.986320000000001,
"Molecular Weight": 449.5020000000002,
"QED": 0.5219469856124788
} | C21H22F3N5OS | ['[14*]c1sc2nc(C)ccc2c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(F)c([16*])c(F)c1F', '[5*]N1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCNCC1', '[16*]c1cc(F)c([16*])c(F)c1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2nc(C)ccc2c1N', ['6', '14']], ['[4*]CC[8*]', '[16*]c1cc(F)c([16*])c(F)c1F', ['8', '16']]] |
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)NC1CCc2ccccc2C1)C(C)C.O=CO | {
"ESOL (logS)": -8.591575200000003,
"LogP": 0.9897000000000036,
"Molecular Weight": 462.59100000000024,
"QED": 0.3635753318322387
} | C24H38N4O5 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[15*]C1CCc2ccccc2C1', 'O=CO'] | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCc2ccccc2C1', ['5',... |
CCNC(=O)c1ccc(CNC(=O)CC(C)(C)C)cc1 | {
"ESOL (logS)": -6.557437,
"LogP": 2.4887000000000006,
"Molecular Weight": 276.37999999999994,
"QED": 0.8677598830363978
} | C16H24N2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOCC(=O)NC(C(N)=O)c1cccc(Br)c1 | {
"ESOL (logS)": -6.614801399999999,
"LogP": 1.1282000000000005,
"Molecular Weight": 315.167,
"QED": 0.8254746967177844
} | C12H15BrN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C(N)=O', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(N)=O', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CCCn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(CCC)c1=O | {
"ESOL (logS)": -7.5858676,
"LogP": 2.4693000000000005,
"Molecular Weight": 367.4530000000002,
"QED": 0.6780739669885887
} | C20H25N5O2 | ['[8*]CCC', '[7*]=Cc1nc2c(c(=O)n([9*])c(=O)n2[9*])n1C', '[7*]=Cc1cccc(N)c1', '[8*]CCC'] | [['[7*]=Cc1nc2c(c(=O)n([9*])c(=O)n2[9*])n1C', '[7*]=Cc1cccc(N)c1', ['7', '7']], ['[8*]CCC', '[7*]=Cc1nc2c(c(=O)n([9*])c(=O)n2[9*])n1C', ['8', '9']], ['[8*]CCC', '[7*]=Cc1nc2c(c(=O)n([9*])c(=O)n2[9*])n1C', ['8', '9']]] |
Cc1n[nH]c(C)c1NC(=O)Nc1ccnn1Cc1cccs1 | {
"ESOL (logS)": -6.1090272,
"LogP": 2.976840000000001,
"Molecular Weight": 316.39,
"QED": 0.6912080271125034
} | C14H16N6OS | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1n[nH]c(C)c1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O | {
"ESOL (logS)": -4.969266400000001,
"LogP": 3.742840000000002,
"Molecular Weight": 370.2060000000001,
"QED": 0.6639454046437677
} | C17H12BrN3O2 | ['[16*]c1c(C)n[nH]c1C', '[10*]N1C(=O)c2cccc3cc(Br)cc(c23)C1=O'] | [['[10*]N1C(=O)c2cccc3cc(Br)cc(c23)C1=O', '[16*]c1c(C)n[nH]c1C', ['10', '16']]] |
COc1cc2c(cc1OC)CN(CCn1cc(CNc3ccccc3C(=O)Nc3ccccc3)nn1)CC2 | {
"ESOL (logS)": -12.415546800000003,
"LogP": 4.218000000000003,
"Molecular Weight": 512.6140000000001,
"QED": 0.3286692599694068
} | C29H32N6O3 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']],... |
CC(C)CCCCCOP(=O)(COCCn1cnc2c(N)nc(N)nc21)OCCCCCC(C)C | {
"ESOL (logS)": -19.829400200000006,
"LogP": 5.623900000000004,
"Molecular Weight": 512.6360000000004,
"QED": 0.18101748524412234
} | C24H45N6O4P | ['[4*]CCCCCC(C)C', '[3*]OCP(=O)(O[3*])O[3*]', '[4*]CC[8*]', '[9*]n1cnc2c(N)nc(N)nc21', '[4*]CCCCCC(C)C'] | [['[3*]OCP(=O)(O[3*])O[3*]', '[4*]CCCCCC(C)C', ['3', '4']], ['[3*]OCP(=O)(O[3*])O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OCP(=O)(O[3*])O[3*]', '[4*]CCCCCC(C)C', ['3', '4']], ['[4*]CC[8*]', '[9*]n1cnc2c(N)nc(N)nc21', ['8', '9']]] |
Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -7.402432800000002,
"LogP": 4.108120000000003,
"Molecular Weight": 399.4060000000001,
"QED": 0.48299105962491434
} | C23H17N3O4 | ['[16*]c1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[16*]c1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']]] |
CCOS(=O)(=O)CCl | {
"ESOL (logS)": -3.1912272,
"LogP": 0.5490000000000002,
"Molecular Weight": 158.606,
"QED": 0.4451766212668703
} | C3H7ClO3S | ['[4*]CC', '[3*]OS(=O)(=O)CCl'] | [['[3*]OS(=O)(=O)CCl', '[4*]CC', ['3', '4']]] |
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2OC(=O)CCC(=O)O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O | {
"ESOL (logS)": -18.208422800000005,
"LogP": 3.429100000000009,
"Molecular Weight": 928.0790000000001,
"QED": 0.11394263582819615
} | C46H73NO18 | ['[3*]OC', '[15*][C@@H]1[C@@H]([15*])[C@@H]([15*])C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[13*][C@H]1C[C@@](C)(O)[C@@H]([15*])[C@H](C)O1', '[3*]O[3*]', '[1*]C(=O)CC(C)C', '[5*]N(C)C', '[3*]O[3*]', '[1*]C(=O)CCC(=O... | [['[1*]C(=O)CC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC(=O)O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@@](C)(O)[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]OC', '[15*]... |
CN(C)S(=O)(=O)c1cccc(-c2csc(N/N=C/c3ccc(O)cc3)n2)c1 | {
"ESOL (logS)": -8.205066200000001,
"LogP": 3.2120000000000015,
"Molecular Weight": 402.5010000000001,
"QED": 0.48762365412911635
} | C18H18N4O3S2 | ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', '[14*]c1csc(N/N=C/c2ccc(O)cc2)n1'] | [['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[14*]c1csc(N/N=C/c2ccc(O)cc2)n1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['14', '16']]] |
Cc1nc(CNC(=O)c2cccnc2OCC(F)F)c(C)s1 | {
"ESOL (logS)": -7.6327764,
"LogP": 2.728840000000001,
"Molecular Weight": 327.35600000000005,
"QED": 0.8859195579191967
} | C14H15F2N3O2S | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
CCN(C)c1ncc(Br)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 | {
"ESOL (logS)": -9.6613304,
"LogP": 3.5500000000000016,
"Molecular Weight": 462.39200000000017,
"QED": 0.678996074584776
} | C21H28BrN5O2 | ['[4*]CC', '[5*]N([5*])C', '[14*]c1ncc(Br)c([14*])n1', '[5*]N1CC[C@@H]([15*])C1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncc(Br)c([14*])n1', ['5', '14']], ['[5*]N1CC[C@@H]([15*])C1... |
COc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1OC | {
"ESOL (logS)": -6.587390000000001,
"LogP": 2.3625,
"Molecular Weight": 315.32500000000005,
"QED": 0.9173358942534252
} | C17H17NO5 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CC(NC(=O)c1ccc(O)c(Cl)c1)c1ccncc1 | {
"ESOL (logS)": -5.2925906000000005,
"LogP": 2.9316000000000004,
"Molecular Weight": 276.723,
"QED": 0.9059528273469362
} | C14H13ClN2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
COc1ccccc1COc1ccccc1C(C)O | {
"ESOL (logS)": -6.973890400000002,
"LogP": 3.327500000000002,
"Molecular Weight": 258.317,
"QED": 0.8936722971988177
} | C16H18O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(C)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(C)O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CO[C@@H](C)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | {
"ESOL (logS)": -6.453445,
"LogP": 2.3073000000000006,
"Molecular Weight": 299.33000000000004,
"QED": 0.8874950900394779
} | C16H17N3O3 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
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