smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(C1CC2CCC1O2)N(Cc1ccccn1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.1440122000000015,
"LogP": 3.8357000000000028,
"Molecular Weight": 342.826,
"QED": 0.8475111563536243
} | C19H19ClN2O2 | ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1ccc(C(C)N(C)C(=O)c2cc(S(C)(=O)=O)ccc2C)cc1 | {
"ESOL (logS)": -6.974165000000002,
"LogP": 3.5401400000000027,
"Molecular Weight": 345.46400000000006,
"QED": 0.8515129454768874
} | C19H23NO3S | ['[16*]c1ccc(C)cc1', '[4*]C([8*])C', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1C', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCCCN(C)S(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C | {
"ESOL (logS)": -5.1282556,
"LogP": 0.04240000000000005,
"Molecular Weight": 326.37800000000004,
"QED": 0.8351423499782545
} | C13H18N4O4S | ['[4*]CCCC', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C'] | [['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C', ['5', '12']]] |
COCCN(C)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O | {
"ESOL (logS)": -5.235513,
"LogP": 1.5038,
"Molecular Weight": 293.245,
"QED": 0.8832202721363555
} | C11H14F3N3O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1c[nH]c(=O)c([16*])c1', ['8', '16']]] |
O=C1NCCn2cc(-c3cccc4ccc(Nc5ccccc5)nc34)cc21 | {
"ESOL (logS)": -6.501249600000001,
"LogP": 4.190300000000002,
"Molecular Weight": 354.4130000000001,
"QED": 0.5798999443150707
} | C22H18N4O | ['[16*]c1cc2n(c1)CCNC2=O', '[14*]c1ccc2cccc([16*])c2n1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1ccc2cccc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[16*]c1cc2n(c1)CCNC2=O', '[14*]c1ccc2cccc([16*])c2n1', ['16', '16']]] |
COCC(C)NC(=O)N1CCC2(C1)OCCO2 | {
"ESOL (logS)": -3.3578151999999992,
"LogP": 0.17970000000000041,
"Molecular Weight": 244.2909999999999,
"QED": 0.7690844112856444
} | C11H20N2O4 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(C1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(C1)OCCO2', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']]] |
O=C(Cc1cnc(-c2ccccc2F)s1)Nc1ccc(Cn2cncn2)cc1 | {
"ESOL (logS)": -8.632597400000002,
"LogP": 3.7702000000000018,
"Molecular Weight": 393.4470000000001,
"QED": 0.5412331762911234
} | C20H16FN5OS | ['[1*]C(=O)C[8*]', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1F', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1F', ['14', '16']]] |
Nc1ccc(C2=NCCN2C(=O)c2ccc(C(=O)N3CCN=C3c3ccc(N)cc3)c(Cl)c2)cc1 | {
"ESOL (logS)": -7.376218600000002,
"LogP": 3.3096000000000014,
"Molecular Weight": 486.9630000000002,
"QED": 0.5498448586183002
} | C26H23ClN6O2 | ['[5*]N1CCN=C1c1ccc(N)cc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCN=C1c1ccc(N)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN=C1c1ccc(N)cc1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN=C1c1ccc(N)cc1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']]] |
O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCC1CC=CCC1 | {
"ESOL (logS)": -8.285711800000001,
"LogP": 3.4033000000000024,
"Molecular Weight": 342.84400000000016,
"QED": 0.5868805358959578
} | C16H19ClO4S | ['[1*]C(=O)CCS(=O)(=O)c1ccc(Cl)cc1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC=CCC1'] | [['[1*]C(=O)CCS(=O)(=O)c1ccc(Cl)cc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*]C1CC=CCC1', ['8', '15']]] |
COc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C6CCOCC6)C5)C4)c(=O)c3s2)c(C)c1 | {
"ESOL (logS)": -8.948790200000005,
"LogP": 3.993920000000003,
"Molecular Weight": 551.7130000000004,
"QED": 0.47717771208523213
} | C29H37N5O4S | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[9*]n1cnc2cc([14*])sc2c1=O', '[5*]N1CC[C@H]([15*])C1', '[1*]C([1*])=O', '[5*]N([5*])C', '[5*]N1CC[C@H]([15*])C1', '[15*]C1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N([5*])C', '[5*]N1CC[C@H]([15*])C1', ['5', '15']], ['[5*]N1CC[C@H]([15*])C1', '[15*]C1CCOCC1', ['5', '15']], ['[9*]n1cnc2cc([14*])sc2c1=O', '[5*]N1CC[C@H]([1... |
CN(Cc1ccc(C(F)(F)F)cc1)Cc1nnc(-c2cccs2)o1 | {
"ESOL (logS)": -8.203694800000001,
"LogP": 4.448900000000003,
"Molecular Weight": 353.369,
"QED": 0.6796257011105293
} | C16H14F3N3OS | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1cccs1', ['14', '14']]] |
Cc1c(Nc2cccc3c2CCN(C)C3)cnn(C)c1=O | {
"ESOL (logS)": -3.8337892,
"LogP": 1.82022,
"Molecular Weight": 284.363,
"QED": 0.9137022672582881
} | C16H20N4O | ['[16*]c1cnn(C)c(=O)c1C', '[5*]N[5*]', '[16*]c1cccc2c1CCN(C)C2'] | [['[5*]N[5*]', '[16*]c1cnn(C)c(=O)c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc2c1CCN(C)C2', ['5', '16']]] |
CCC(C)(CN(C)C)OC(=O)c1ccccc1.Cl | {
"ESOL (logS)": -6.914250600000001,
"LogP": 2.995500000000002,
"Molecular Weight": 271.78799999999995,
"QED": 0.771337976135075
} | C14H22ClNO2 | ['[4*]CC([4*])(C)CC', '[5*]N(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', 'Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])(C)CC', ['3', '4']], ['[4*]CC([4*])(C)CC', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1cc(=O)[nH]c2cc(NC(=O)c3cccc(N(C)C)c3)ccc12 | {
"ESOL (logS)": -5.710092600000001,
"LogP": 3.1548200000000017,
"Molecular Weight": 321.38000000000005,
"QED": 0.7786307159560641
} | C19H19N3O2 | ['[16*]c1ccc2c(C)cc(=O)[nH]c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(C)cc(=O)[nH]c2c1', ['5', '16']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
N#C[C@H](Cc1ccc(-c2ccc3c(c2)CCC(=O)N3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 | {
"ESOL (logS)": -7.493654200000001,
"LogP": 2.929680000000001,
"Molecular Weight": 414.5090000000001,
"QED": 0.7012253247999239
} | C25H26N4O2 | ['[4*][C@H](C#N)C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2c(c1)CCC(=O)N2', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1N[C@@H]2CC[C@H]1C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C#N)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1N[C@@H]2CC[C@H]1C2', ['6', '13']], ['[4*][C@H](C#N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc2c(c1)CCC(=O)N2', ['16', '16']]] |
CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1 | {
"ESOL (logS)": -15.817750700000003,
"LogP": 5.180470000000003,
"Molecular Weight": 626.7830000000002,
"QED": 0.05917444040666049
} | C34H38N6O4S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC1c2ccccc2-c2ccccc21', '[5*]N[5*]', '[4*]CCC[C@H]([4*])C([6*])=O', '[5*]NC(=N)N', '[14*]c1nc2ccccc2s1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC1c2ccccc2-c2ccccc21', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C([6*])=O', '[5*]N[5*]', ['4'... |
Cc1cc(C(=O)NCc2nn(C)c3c2COCC3)no1 | {
"ESOL (logS)": -3.764143799999999,
"LogP": 0.7192199999999997,
"Molecular Weight": 276.29599999999994,
"QED": 0.8928407846701808
} | C13H16N4O3 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nn(C)c2c1COCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nn(C)c2c1COCC2', ['8', '14']]] |
CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC)/C=C/[C@H]1OC(=O)C=C[C@@H]1C | {
"ESOL (logS)": -16.315733800000004,
"LogP": 6.773700000000009,
"Molecular Weight": 470.6940000000002,
"QED": 0.2381366715864465
} | C30H46O4 | ['[7*]=CC(=[7*])CC', '[7*]=CC[C@@H](C)C=[7*]', '[7*]=CC(=[7*])C', '[7*]=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC', '[7*]=C[C@H]1OC(=O)C=C[C@@H]1C'] | [['[7*]=CC(=[7*])CC', '[7*]=CC[C@@H](C)C=[7*]', ['7', '7']], ['[7*]=CC[C@@H](C)C=[7*]', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC', ['7', '7']], ['[7*]=CC(=[7*])CC', '[7*]=C[C@H]1OC(=O)C=C[C@@H]1C', ['7', '7']]] |
CCCN(CCCCn1c(=O)oc2cccnc21)C1COc2cccc(OC)c2C1 | {
"ESOL (logS)": -10.790532400000004,
"LogP": 3.4940000000000024,
"Molecular Weight": 411.50200000000024,
"QED": 0.5021904884215661
} | C23H29N3O4 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCCC[8*]', '[9*]n1c(=O)oc2cccnc21', '[15*]C1COc2cccc([16*])c2C1', '[3*]OC'] | [['[3*]OC', '[15*]C1COc2cccc([16*])c2C1', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1COc2cccc([16*])c2C1', ['5', '15']], ['[4*]CCCC[8*]', '[9*]n1c(=O)oc2cccnc21', ['8', '9']]] |
O=C(Nc1cccc(Oc2ccccc2)c1)C1Cc2c(-c3cccc(F)c3)ccnc2O1 | {
"ESOL (logS)": -9.395957400000004,
"LogP": 5.622200000000004,
"Molecular Weight": 426.4470000000001,
"QED": 0.44984610360497296
} | C26H19FN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1', '[13*]C1Cc2c([16*])ccnc2O1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1Cc2c([16*])ccnc2O1', ['6', '13']], ['[13*]C1Cc2c([16*])ccnc2O1', '[16*]c1cccc(F)c1', ['16', '16']]] |
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)c4ccccc34)c3c(N)ncnc32)C1 | {
"ESOL (logS)": -6.521951000000002,
"LogP": 3.7173000000000016,
"Molecular Weight": 416.46000000000015,
"QED": 0.5143122091795357
} | C23H21FN6O | ['[1*]C(=O)C=C', '[5*]N1CCC[C@@H]([15*])C1', '[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc(F)c2ccccc12'] | [['[1*]C(=O)C=C', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[5*]N1CCC[C@@H]([15*])C1', ['9', '15']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc(F)c2ccccc12', ['14', '16']]] |
CC(Cc1ccccc1C(F)(F)F)NC(=O)N1CCCC1CO | {
"ESOL (logS)": -6.349871000000001,
"LogP": 2.802700000000001,
"Molecular Weight": 330.35000000000014,
"QED": 0.89186622555564
} | C16H21F3N2O2 | ['[4*]C(C)C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(=O)Nc1ccc(-c2nc3cccnc3o2)cc1 | {
"ESOL (logS)": -4.3545842,
"LogP": 2.8482000000000003,
"Molecular Weight": 253.261,
"QED": 0.7620753476199219
} | C14H11N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cccnc2o1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc2cccnc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C=CCc1ccc(OCc2cn(Cc3ccc(Br)cc3)nn2)c(OC)c1 | {
"ESOL (logS)": -10.773828600000002,
"LogP": 4.405000000000004,
"Molecular Weight": 414.30300000000005,
"QED": 0.5128802379559286
} | C20H20BrN3O2 | ['[8*]CC=C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc(Br)cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['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[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]CC=C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C... |
Cc1cccc2nc(C(=O)N(Cc3ccccc3)c3ccccn3)cn12 | {
"ESOL (logS)": -7.1062660000000015,
"LogP": 3.8847200000000033,
"Molecular Weight": 342.40200000000004,
"QED": 0.5653390625619992
} | C21H18N4O | ['[14*]c1cn2c(C)cccc2n1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cn2c(C)cccc2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)N1CCC(NC(=O)c2cnc(C)cn2)CC1 | {
"ESOL (logS)": -3.119275,
"LogP": 0.7456199999999995,
"Molecular Weight": 278.31200000000007,
"QED": 0.8624148094630458
} | C13H18N4O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc(C)cn1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
CO[C@@H](CNC(=O)N1CC[C@@H](C)[C@H](O)C1)c1ccc(F)cc1 | {
"ESOL (logS)": -5.607352799999999,
"LogP": 1.9254999999999998,
"Molecular Weight": 310.36899999999997,
"QED": 0.8930492217068329
} | C16H23FN2O3 | ['[3*]OC', '[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC[C@@H](C)[C@H](O)C1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@@H](C)[C@H](O)C1', ['1', '5']], ['[3*]OC', '[4*]C[C@H]([4*])[8*]', ['3', '4']], ['[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(Nc1ccccc1)c1coc(C2=CN3CCC2CC3)c1 | {
"ESOL (logS)": -5.887986800000002,
"LogP": 3.5984000000000025,
"Molecular Weight": 294.35400000000004,
"QED": 0.9404689354509042
} | C18H18N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1coc(C2=CN3CCC2CC3)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1coc(C2=CN3CCC2CC3)c1', ['6', '16']]] |
CCCOC(=O)C(C)ON1C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -5.9093282,
"LogP": 1.5559,
"Molecular Weight": 277.276,
"QED": 0.6028840252550384
} | C14H15NO5 | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]ON1C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]ON1C(=O)c2ccccc2C1=O', '[1*]C(=O)C([4*])C', ['3', '4']]] |
Cc1c(C(=O)Nc2ccc3c(c2)COC3)oc2ccccc12 | {
"ESOL (logS)": -5.409540000000002,
"LogP": 4.023720000000003,
"Molecular Weight": 293.32199999999995,
"QED": 0.7759524216512139
} | C18H15NO3 | ['[14*]c1oc2ccccc2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1C', ['6', '14']]] |
CC(C)S(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2 | {
"ESOL (logS)": -10.995864000000005,
"LogP": 4.299800000000003,
"Molecular Weight": 471.4500000000003,
"QED": 0.5629046474979763
} | C22H28Cl2N2O3S | ['[12*]S(=O)(=O)C(C)C', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[8*]CC1c2cc([16*])ccc2CCC1N', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[8*]CC1c2cc([16*])ccc2CCC1N', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[8*]CC1c2cc([16*])ccc2CCC1N', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CCOc1ccc(NC(=O)CN(C)C(=O)c2csc3c2CCCC3)cc1OCC | {
"ESOL (logS)": -10.551616600000003,
"LogP": 4.135000000000003,
"Molecular Weight": 416.5430000000003,
"QED": 0.7024327019543243
} | C22H28N2O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1csc2c1CCCC2', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ... |
CC(=O)Nc1ccc(NCC(=O)Nc2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -7.224081200000001,
"LogP": 3.349000000000001,
"Molecular Weight": 317.776,
"QED": 0.791718580596748
} | C16H16ClN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
O=C(N1CCOCC1)N1CCCC1c1nc(-c2ccccn2)no1 | {
"ESOL (logS)": -4.050072999999999,
"LogP": 1.7207,
"Molecular Weight": 329.36,
"QED": 0.8339055355611067
} | C16H19N5O3 | ['[1*]C([1*])=O', '[5*]N1CCOCC1', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CSc1nnc2sc3cc(C)ccc3n12 | {
"ESOL (logS)": -3.582911,
"LogP": 2.9743200000000005,
"Molecular Weight": 235.33700000000002,
"QED": 0.6073880088133845
} | C10H9N3S2 | ['[11*]SC', '[14*]c1nnc2sc3cc(C)ccc3n12'] | [['[11*]SC', '[14*]c1nnc2sc3cc(C)ccc3n12', ['11', '14']]] |
COc1ccnc2c1c(=O)n(CC(=O)N1CCCC1)c(=O)n2C | {
"ESOL (logS)": -3.3991705999999997,
"LogP": -0.27380000000000027,
"Molecular Weight": 318.333,
"QED": 0.7771548668157242
} | C15H18N4O4 | ['[3*]OC', '[9*]n1c(=O)c2c([16*])ccnc2n(C)c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[9*]n1c(=O)c2c([16*])ccnc2n(C)c1=O', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2c([16*])ccnc2n(C)c1=O', ['8', '9']]] |
O=C(NCCSc1ccccc1)c1ccc(=O)[nH]c1 | {
"ESOL (logS)": -6.1060490000000005,
"LogP": 1.897,
"Molecular Weight": 274.345,
"QED": 0.646356461539932
} | C14H14N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1cc(C)nc(NNC2=CC(=[N+]3CCCC3)CCC2)n1.[I-] | {
"ESOL (logS)": -3.8037986000000013,
"LogP": -0.670959999999998,
"Molecular Weight": 413.307,
"QED": 0.3923519142282162
} | C16H24IN5 | ['Cc1cc(C)nc(NNC2=CC(=[N+]3CCCC3)CCC2)n1', '[I-]'] | [] |
COc1cc(Cc2cnc(N)nc2N)c(C(C)C)cc1OC | {
"ESOL (logS)": -6.381355600000001,
"LogP": 2.3724000000000007,
"Molecular Weight": 302.37800000000004,
"QED": 0.8798897209657411
} | C16H22N4O2 | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[8*]C[8*]', '[16*]c1cnc(N)nc1N', '[8*]C(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1cnc(N)nc1N', ['8', '16']], ['[8*]C(C)C', '[16*]c1cc([16*])c([16*])cc1[16*]', ['8', '16']]] |
Nc1cc(Cl)nc(SCc2ccccc2)n1 | {
"ESOL (logS)": -5.183635400000001,
"LogP": 3.004500000000001,
"Molecular Weight": 251.74200000000002,
"QED": 0.5176564999738561
} | C11H10ClN3S | ['[14*]c1nc(N)cc(Cl)n1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(N)cc(Cl)n1', ['11', '14']]] |
C=CCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -3.8631691999999997,
"LogP": 0.6099999999999999,
"Molecular Weight": 303.36600000000004,
"QED": 0.7794043548513395
} | C15H21N5O2 | ['[8*]CC=C', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['5', '14']], ['[8*]CC=C', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
O=C(NCc1ccc(N2CCCCCC2)[nH+]c1)c1ccccc1Cl | {
"ESOL (logS)": -6.922804200000002,
"LogP": 3.464500000000002,
"Molecular Weight": 344.866,
"QED": 0.9227691871635968
} | C19H23ClN3O+ | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])c[nH+]1', '[5*]N1CCCCCC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCCC1', '[14*]c1ccc([16*])c[nH+]1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])c[nH+]1', ['8', '16']]] |
CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@](C)(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C2=O | {
"ESOL (logS)": -16.645498800000006,
"LogP": 8.753000000000004,
"Molecular Weight": 550.8240000000004,
"QED": 0.19043226015395154
} | C36H54O4 | ['[7*]=C(C)C', '[7*]=CCC[8*]', '[15*][C@H]1C[C@]2([15*])C(=O)[C@@]([15*])(C)C(=O)[C@]([15*])(C2=O)[C@@]1([15*])C', '[7*]=CC[8*]', '[7*]=C(C)C', '[7*]=CC[8*]', '[7*]=C(C)C', '[7*]=CC[8*]', '[7*]=C(C)C', '[6*]C(=O)C(C)C'] | [['[6*]C(=O)C(C)C', '[15*][C@H]1C[C@]2([15*])C(=O)[C@@]([15*])(C)C(=O)[C@]([15*])(C2=O)[C@@]1([15*])C', ['6', '15']], ['[7*]=C(C)C', '[7*]=CCC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CCC[8*]', '[15*][C@H]1... |
CCOC(=O)C(Cc1ccccc1)NC(=O)c1cn[nH]c1C | {
"ESOL (logS)": -6.7744067999999995,
"LogP": 1.6223199999999998,
"Molecular Weight": 301.34600000000006,
"QED": 0.7941572821700542
} | C16H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cn[nH]c1C'] | [['[1*]C(=O)C([4*])C[8*]', '[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*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn[nH]c1C', ['6', '16']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=c1ccc2c([nH]1)CCC[C@H]2NC[C@@H](O)c1c(Cl)cccc1Cl | {
"ESOL (logS)": -6.724992800000001,
"LogP": 3.3823000000000016,
"Molecular Weight": 353.249,
"QED": 0.7895876028026665
} | C17H18Cl2N2O2 | ['[5*]N[C@@H]1CCCc2[nH]c(=O)ccc21', '[4*]C[C@H]([8*])O', '[16*]c1c(Cl)cccc1Cl'] | [['[4*]C[C@H]([8*])O', '[5*]N[C@@H]1CCCc2[nH]c(=O)ccc21', ['4', '5']], ['[4*]C[C@H]([8*])O', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
CC(C)(CC/C=C/C=C/C(=O)O)n1ccnc1.Cl | {
"ESOL (logS)": -7.595548000000001,
"LogP": 3.017200000000001,
"Molecular Weight": 270.76,
"QED": 0.6385382249139365
} | C13H19ClN2O2 | ['[7*]=CCCC([8*])(C)C', '[7*]=CC=[7*]', '[7*]=CC(=O)O', '[9*]n1ccnc1', 'Cl'] | [['[7*]=CCCC([8*])(C)C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CC(=O)O', ['7', '7']], ['[7*]=CCCC([8*])(C)C', '[9*]n1ccnc1', ['8', '9']]] |
Cc1nn(C)cc1CCC(=O)N(C)c1ccc(Cl)cn1 | {
"ESOL (logS)": -5.8458616,
"LogP": 2.3725200000000006,
"Molecular Weight": 292.77000000000004,
"QED": 0.8691651305847445
} | C14H17ClN4O | ['[16*]c1cn(C)nc1C', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cn(C)nc1C', ['8', '16']]] |
CC(Oc1ccc(F)cc1F)C(=O)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -5.8084556,
"LogP": 1.8708999999999998,
"Molecular Weight": 348.353,
"QED": 0.8442896411235933
} | C17H18F2N4O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(F)cc1F', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)CC1 | {
"ESOL (logS)": -12.306618300000002,
"LogP": 6.559890000000005,
"Molecular Weight": 604.4979999999999,
"QED": 0.18784286489580201
} | C30H27Cl2N7O3 | ['[1*]C(=O)C(=[7*])[N+]#[C-]', '[7*]=CC1CC1', '[5*]N1CCC([15*])CC1', '[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', '[3*]OC'] | [['[1*]C(=O)C(=[7*])[N+]#[C-]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C(=[7*])[N+]#[C-]', '[7*]=CC1CC1', ['7', '7']], ['[9*]n1nc([14*])c2c(N)nc... |
Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1 | {
"ESOL (logS)": -8.153387200000001,
"LogP": 3.6774200000000015,
"Molecular Weight": 476.8730000000001,
"QED": 0.43149621007210975
} | C20H14ClFN4O5S | ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[3*]O[3*]', '[14*]c1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[14*]c1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 | {
"ESOL (logS)": -9.796218600000003,
"LogP": 4.442600000000003,
"Molecular Weight": 361.5130000000001,
"QED": 0.3768863534438951
} | C23H29N4+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1c2ccccc2[n+](C)c2c1[nH]c1ccccc12'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2ccccc2[n+](C)c2c1[nH]c1ccccc12', ['5', '16']]] |
C[C@@H](c1cccc(Cl)c1)N(C)CC1=NC(=O)[C@H]2SC=CC2=N1 | {
"ESOL (logS)": -6.711040800000001,
"LogP": 3.3416000000000015,
"Molecular Weight": 333.844,
"QED": 0.8485114722538658
} | C16H16ClN3OS | ['[4*][C@H]([8*])C', '[16*]c1cccc(Cl)c1', '[5*]N([5*])C', '[4*]CC1=NC(=O)[C@H]2SC=CC2=N1'] | [['[4*][C@H]([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CC1=NC(=O)[C@H]2SC=CC2=N1', '[5*]N([5*])C', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)N1CCCCCC1 | {
"ESOL (logS)": -4.971704600000002,
"LogP": 1.871,
"Molecular Weight": 343.38300000000027,
"QED": 0.85905365333286
} | C18H21N3O4 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']]] |
CCCCn1c(N)c(N(CC)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c(=O)[nH]c1=O | {
"ESOL (logS)": -10.434275000000003,
"LogP": 2.158900000000001,
"Molecular Weight": 521.6400000000004,
"QED": 0.5136638345922275
} | C24H35N5O6S | ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCCCCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCCCCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[... |
CNS(=O)(=O)c1cccc(CNC(=O)NCC2CCOC2)c1 | {
"ESOL (logS)": -6.1190692,
"LogP": 0.4303999999999999,
"Molecular Weight": 327.4060000000001,
"QED": 0.7057991085267423
} | C14H21N3O4S | ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[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']], ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['... |
CCc1nc2ccn(C(C(=O)OC(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | {
"ESOL (logS)": -12.670657400000003,
"LogP": 5.196800000000004,
"Molecular Weight": 573.6570000000002,
"QED": 0.2361980625646358
} | C33H31N7O3 | ['[8*]CC', '[9*]n1ccc2nc([14*])n([9*])c2c1=O', '[1*]C(=O)C([8*])[8*]', '[3*]O[3*]', '[4*]C(C)C', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[1*]C(=O)C([8*])[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C([8*])[8*]', '[9*]n1ccc2nc([14*])n([9*])c2c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccc2nc([14*])n([9*])c2c1=O', ['8', '9']], ['[8*]CC', '[9*]n1ccc2nc([14*])n([9*])c2c1=O', ['8', '14']], ['[1*]C(=O)C([8*])[8*]', '[16*... |
c1ccc(C[C@H]2CN=C(Nc3ccccc3)N2CC2CCCCCC2)cc1 | {
"ESOL (logS)": -8.889138600000004,
"LogP": 5.351800000000005,
"Molecular Weight": 361.5330000000003,
"QED": 0.7268587242698857
} | C24H31N3 | ['[16*]c1ccccc1', '[8*]C[8*]', '[5*]NC1=NC[C@H]([13*])N1[5*]', '[16*]c1ccccc1', '[4*]C[8*]', '[15*]C1CCCCCC1'] | [['[4*]C[8*]', '[5*]NC1=NC[C@H]([13*])N1[5*]', ['4', '5']], ['[5*]NC1=NC[C@H]([13*])N1[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C[8*]', '[5*]NC1=NC[C@H]([13*])N1[5*]', ['8', '13']], ['[4*]C[8*]', '[15*]C1CCCCCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
c1ccc(-c2cc(-c3ccccc3)n3nnnc3n2)cc1 | {
"ESOL (logS)": -4.482032800000001,
"LogP": 2.853300000000001,
"Molecular Weight": 273.299,
"QED": 0.5632563943483595
} | C16H11N5 | ['[16*]c1ccccc1', '[14*]c1cc([14*])n2nnnc2n1', '[16*]c1ccccc1'] | [['[14*]c1cc([14*])n2nnnc2n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([14*])n2nnnc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CNC(=O)N(C)Cc1cccc(-c2cc3c(nc(NC)c4ncn(C)c43)[nH]2)n1 | {
"ESOL (logS)": -6.016763000000001,
"LogP": 2.3244999999999996,
"Molecular Weight": 378.4400000000001,
"QED": 0.5055963433648214
} | C19H22N8O | ['[5*]NC', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccc([14*])n1', '[14*]c1cc2c(nc([14*])c3ncn(C)c32)[nH]1', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]NC', '[14*]c1cc2c(nc([14*])c3ncn(C)c32)[nH]1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[14*]c1cccc([14*])n1', '[14*]c1cc2c(nc([14*])c3ncn(C)c32)[nH]1', ['... |
CNc1c(NS(=O)(=O)c2ccc(F)c(Cl)c2)c(=O)oc2ccccc12 | {
"ESOL (logS)": -6.871000000000001,
"LogP": 3.428000000000001,
"Molecular Weight": 382.8000000000001,
"QED": 0.674760696448535
} | C16H12ClFN2O4S | ['[5*]NC', '[16*]c1c([16*])c2ccccc2oc1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(Cl)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(Cl)c1', ['5', '12']], ['[5*]NC', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']]] |
Cc1n[nH]c(C)c1NCc1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -5.956637800000001,
"LogP": 3.9454400000000023,
"Molecular Weight": 270.163,
"QED": 0.88622650103398
} | C12H13Cl2N3 | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(Cl)cc(Cl)c1', ['8', '16']]] |
O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccsc2)cc1 | {
"ESOL (logS)": -11.647482800000004,
"LogP": 5.400700000000005,
"Molecular Weight": 454.0390000000002,
"QED": 0.46358484943943223
} | C25H28ClN3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc([16*])cc1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccsc1', ['16', '16']]] |
Cc1ccc(NC(=O)Cn2nc(-c3cccs3)oc2=O)c(Cl)c1 | {
"ESOL (logS)": -6.5009054000000015,
"LogP": 3.1653200000000012,
"Molecular Weight": 349.7990000000001,
"QED": 0.7844334235542068
} | C15H12ClN3O3S | ['[16*]c1ccc(C)cc1Cl', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])oc1=O', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[9*]n1nc([14*])oc1=O', '[14*]c1cccs1', ['14', '14']]] |
CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccc(F)cc4)CC3)ccc21 | {
"ESOL (logS)": -9.926972800000001,
"LogP": 3.480800000000002,
"Molecular Weight": 501.6240000000003,
"QED": 0.6073150869777608
} | C26H32FN3O4S | ['[12*]S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '... |
CNC(=O)c1ccccc1OCc1cn2ccccc2n1 | {
"ESOL (logS)": -5.6460799999999995,
"LogP": 2.2729,
"Molecular Weight": 281.315,
"QED": 0.7978599262910469
} | C16H15N3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cn2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']]] |
CC[C@](C)(NCc1nc(Cc2ccccc2)no1)c1nccs1 | {
"ESOL (logS)": -8.8194312,
"LogP": 3.531900000000002,
"Molecular Weight": 328.44100000000003,
"QED": 0.7185954719203019
} | C17H20N4OS | ['[4*][C@@]([8*])(C)CC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[14*]c1nccs1'] | [['[4*][C@@]([8*])(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@]([8*])(C)CC', '[14*]c1nccs1', ['8', '14']], ['[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']]] |
CCOc1ncccc1C(=O)N1CCC(Nc2ccc(C)cc2)CC1 | {
"ESOL (logS)": -7.522936400000002,
"LogP": 3.5054200000000018,
"Molecular Weight": 339.43900000000014,
"QED": 0.9056581237869517
} | C20H25N3O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
CCNS(=O)(=O)c1cc(C(=O)N2CCCCCC2)cs1 | {
"ESOL (logS)": -5.731352599999999,
"LogP": 2.062499999999999,
"Molecular Weight": 316.448,
"QED": 0.9244099287875148
} | C13H20N2O3S2 | ['[4*]CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])cs1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])cs1', ['6', '16']]] |
O=C(Cc1cnn(-c2ccccc2)c1)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.772987600000001,
"LogP": 2.4599,
"Molecular Weight": 335.36300000000017,
"QED": 0.7777876403656402
} | C19H17N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CC(Oc1ccccc1)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1 | {
"ESOL (logS)": -8.892257200000001,
"LogP": 3.234700000000002,
"Molecular Weight": 338.45100000000014,
"QED": 0.8426076963247764
} | C21H26N2O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[13*][C@H]1CCCN1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1CCCN1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', [... |
CNC(=O)[C@@H](C)Nc1ccc(C(F)(F)F)cn1 | {
"ESOL (logS)": -4.300248,
"LogP": 1.6467999999999996,
"Molecular Weight": 247.21999999999997,
"QED": 0.8534376409292602
} | C10H12F3N3O | ['[5*]NC', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CC1(CO)COS(=O)OC1 | {
"ESOL (logS)": -1.0350426,
"LogP": -0.38949999999999996,
"Molecular Weight": 166.19799999999998,
"QED": 0.5761250206483963
} | C5H10O4S | ['[15*]C1(C)COS(=O)OC1', '[8*]CO'] | [['[8*]CO', '[15*]C1(C)COS(=O)OC1', ['8', '15']]] |
CSc1ccc(B(O)O)cn1 | {
"ESOL (logS)": -1.6463657999999999,
"LogP": -0.5167,
"Molecular Weight": 169.01399999999998,
"QED": 0.4617521716229806
} | C6H8BNO2S | ['[11*]SC', '[14*]c1ccc(B(O)O)cn1'] | [['[11*]SC', '[14*]c1ccc(B(O)O)cn1', ['11', '14']]] |
N=C(N)c1ccc(C(NC(=O)/C=C/c2ccco2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | {
"ESOL (logS)": -13.373240900000003,
"LogP": 5.742970000000004,
"Molecular Weight": 501.47900000000016,
"QED": 0.10999651529255276
} | C27H24N3O5P | ['[16*]c1ccc(C(=N)N)cc1', '[3*]OP(=O)(O[3*])C([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[1... |
COC(=O)c1ccc2cccc(N3CCOCC3)c2n1 | {
"ESOL (logS)": -3.8488247999999996,
"LogP": 1.8579999999999999,
"Molecular Weight": 272.304,
"QED": 0.780995923230124
} | C15H16N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc2cccc([16*])c2n1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCOCC1', '[14*]c1ccc2cccc([16*])c2n1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2cccc([16*])c2n1', ['6', '14']]] |
CC(=O)Nc1ccc(-c2nccn2Cc2cc(C3CC3)on2)cc1 | {
"ESOL (logS)": -7.298667600000002,
"LogP": 3.422200000000002,
"Molecular Weight": 322.36800000000005,
"QED": 0.7809091440220833
} | C18H18N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[14*]c1cc([14*])on1', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[15*]C1CC1', ['14', '15']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC(=O)c1nccc2ccc(Br)cc12 | {
"ESOL (logS)": -3.7856398,
"LogP": 2.783900000000001,
"Molecular Weight": 266.094,
"QED": 0.7448392432125233
} | C11H8BrNO2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nccc2ccc(Br)cc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1nccc2ccc(Br)cc12', ['6', '14']]] |
COc1cccc(C#CCO/N=C2\CN3CC[C@@H]2C3)c1 | {
"ESOL (logS)": -4.577582399999999,
"LogP": 1.7548,
"Molecular Weight": 270.33199999999994,
"QED": 0.47660947241692664
} | C16H18N2O2 | ['[3*]OC', '[4*]CC#Cc1cccc([16*])c1', '[3*]O/N=C1\\CN2CC[C@@H]1C2'] | [['[3*]O/N=C1\\CN2CC[C@@H]1C2', '[4*]CC#Cc1cccc([16*])c1', ['3', '4']], ['[3*]OC', '[4*]CC#Cc1cccc([16*])c1', ['3', '16']]] |
N#CC1(c2nc(Cc3cccc(Cl)c3)no2)CCC1 | {
"ESOL (logS)": -5.546303000000001,
"LogP": 3.2590800000000018,
"Molecular Weight": 273.72300000000007,
"QED": 0.8609819228483464
} | C14H12ClN3O | ['[15*]C1(C#N)CCC1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[15*]C1(C#N)CCC1', ['14', '15']]] |
O=C(NCc1ccc(-n2ccnc2)nc1)NCc1ccoc1 | {
"ESOL (logS)": -6.092982600000001,
"LogP": 1.8597,
"Molecular Weight": 297.31800000000004,
"QED": 0.7524774144672763
} | C15H15N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[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*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
COCCC(=O)N1CCCC(c2nccnc2Oc2cccnc2)C1 | {
"ESOL (logS)": -7.5229058,
"LogP": 2.4064000000000005,
"Molecular Weight": 342.39900000000006,
"QED": 0.8021427044900188
} | C18H22N4O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*])C1', '[14*]c1nccnc1[14*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[14*]c1nccnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CCOCc1ccccc1NC(=O)Cc1csc(CC)n1 | {
"ESOL (logS)": -8.733989000000001,
"LogP": 3.4232000000000014,
"Molecular Weight": 304.4150000000001,
"QED": 0.8524148673408019
} | C16H20N2O2S | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[8*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '... |
Cc1ccc(C[C@@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)OC(C)(C)C)s1 | {
"ESOL (logS)": -6.181326400000001,
"LogP": 2.4740200000000003,
"Molecular Weight": 368.49900000000014,
"QED": 0.8557007670520498
} | C18H28N2O4S | ['[14*]c1ccc(C)s1', '[4*][C@H](C)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@@H](O)C[C@H]1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@@H](O)C[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H](O)C[C@H]1[13*]', ['6', '13']], ['[4*][C@H](C... |
CCc1ccccc1Nc1nc(N)nc(CN2C(C)COCC2C)n1 | {
"ESOL (logS)": -6.561641400000001,
"LogP": 2.3689999999999998,
"Molecular Weight": 342.4470000000001,
"QED": 0.8619626211139624
} | C18H26N6O | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[5*]N1C(C)COCC1C'] | [['[4*]C[8*]', '[5*]N1C(C)COCC1C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(NC(=O)NC(C)c2nc(-c3cccnc3)n[nH]2)cc1 | {
"ESOL (logS)": -6.847440199999999,
"LogP": 2.758,
"Molecular Weight": 338.371,
"QED": 0.6632949885404784
} | C17H18N6O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1n[nH]c([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C([8*])C', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[1... |
CCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccc4c(c3)-c3ccccc3-4)cc21 | {
"ESOL (logS)": -9.895230000000003,
"LogP": 5.163600000000004,
"Molecular Weight": 455.51000000000016,
"QED": 0.4040316382494671
} | C28H25NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2ccc([16*])cc21', '[3*]O[3*]', '[4*]CC', '[16*]c1ccc2c(c1)-c1ccccc1-2'] | [['[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2ccc([16*])cc21', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2ccc([16*])cc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2ccc([16*])cc21', '[16*]c1ccc2c(c1)-c1ccccc1-2', ['16', '1... |
O=C(c1ccc(OCC(F)F)nc1)N(Cc1ccccc1)C1CC1 | {
"ESOL (logS)": -9.106659,
"LogP": 3.530300000000002,
"Molecular Weight": 332.3500000000001,
"QED": 0.7788580638853231
} | C18H18F2N2O2 | ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc... |
CCCCSP1(=S)NCCCN1 | {
"ESOL (logS)": -5.392949999999999,
"LogP": 2.3270999999999997,
"Molecular Weight": 224.33499999999998,
"QED": 0.5651552895775628
} | C7H17N2PS2 | ['[4*]CCCC', '[11*]SP1(=S)NCCCN1'] | [['[4*]CCCC', '[11*]SP1(=S)NCCCN1', ['4', '11']]] |
Cc1ccc2cc(C(=O)NC(C(N)=O)C(C)(C)C)c(C)nc2c1 | {
"ESOL (logS)": -5.236393400000001,
"LogP": 2.48144,
"Molecular Weight": 313.40100000000007,
"QED": 0.9125800573829022
} | C18H23N3O2 | ['[16*]c1cc2ccc(C)cc2nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C(N)=O)C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(N)=O)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2ccc(C)cc2nc1C', ['6', '16']]] |
COc1ccc(OC(=O)CCNC(=O)c2ccccc2Cl)cc1 | {
"ESOL (logS)": -7.9560632,
"LogP": 3.0741000000000014,
"Molecular Weight": 333.77099999999996,
"QED": 0.6514931146821756
} | C17H16ClNO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
Cc1cccc(N2C(=O)/C(=C/c3ccc(C(=O)O)cc3)c3ccccc3C2=O)c1 | {
"ESOL (logS)": -6.958215200000002,
"LogP": 4.4208200000000035,
"Molecular Weight": 383.40300000000013,
"QED": 0.5366096929336276
} | C24H17NO4 | ['[16*]c1cccc(C)c1', '[7*]=C1C(=O)N([10*])C(=O)c2ccccc21', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=C1C(=O)N([10*])C(=O)c2ccccc21', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[7*]=C1C(=O)N([10*])C(=O)c2ccccc21', '[16*]c1cccc(C)c1', ['10', '16']]] |
COCC(NC(=O)Nc1cc(F)ccc1OC)c1ccc(C)o1 | {
"ESOL (logS)": -7.926782800000002,
"LogP": 3.2449200000000022,
"Molecular Weight": 322.33600000000007,
"QED": 0.8561250770439444
} | C16H19FN2O4 | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC', '[14*]c1ccc(C)o1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]CC([4*])[8*]', '[14*]c1ccc(C)o1... |
N#C/C=C/c1ccc(Nc2ccnc(Nc3ccc(C#N)cc3)n2)cc1 | {
"ESOL (logS)": -7.864442600000002,
"LogP": 4.3722600000000025,
"Molecular Weight": 338.3740000000001,
"QED": 0.6703324991108551
} | C20H14N6 | ['[7*]=CC#N', '[7*]=Cc1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[7*]=CC#N', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
CCCCN(CC#N)Cc1coc(-c2cccc(OC)c2)n1 | {
"ESOL (logS)": -9.4759232,
"LogP": 3.475880000000002,
"Molecular Weight": 299.374,
"QED": 0.6983127715164132
} | C17H21N3O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC#N', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COC(=O)N1CCCC(NC(=O)Nc2ccn(-c3ccccc3)n2)C1 | {
"ESOL (logS)": -5.1284974000000005,
"LogP": 2.2245999999999997,
"Molecular Weight": 343.3870000000001,
"QED": 0.8943163808997218
} | C17H21N5O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc... |
COc1ccc2c(c1)[n+]([O-])c(C(=O)c1ccc3ccccc3c1)c(C(F)(F)F)[n+]2[O-] | {
"ESOL (logS)": -6.581367800000001,
"LogP": 3.518200000000002,
"Molecular Weight": 414.33900000000006,
"QED": 0.29193609182663083
} | C21H13F3N2O4 | ['[3*]OC', '[14*]c1c([14*])[n+]([O-])c2cc([16*])ccc2[n+]1[O-]', '[6*]C([6*])=O', '[16*]c1ccc2ccccc2c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[14*]c1c([14*])[n+]([O-])c2cc([16*])ccc2[n+]1[O-]', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1c([14*])[n+]([O-])c2cc([16*])ccc2[n+]1[O-]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1c([14*])[n+]([O-])c2cc([16*])ccc2[n+]1[O-]', ['8', '14']]] |
CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C(C)/C(C)=N/OCC)c2nc(C)nn12 | {
"ESOL (logS)": -12.936606400000002,
"LogP": 4.726420000000004,
"Molecular Weight": 555.6390000000001,
"QED": 0.19461519241248962
} | C30H33N7O4 | ['[8*]CCC', '[9*]n1c(=O)c([16*])c([14*])n2nc(C)nc12', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nc(=O)o[nH]1', '[3*]O/N=C(\\C)C([8*])C', '[4*]CC'] | [['[3*]O/N=C(\\C)C([8*])C', '[4*]CC', ['3', '4']], ['[3*]O/N=C(\\C)C([8*])C', '[9*]n1c(=O)c([16*])c([14*])n2nc(C)nc12', ['8', '9']], ['[8*]CCC', '[9*]n1c(=O)c([16*])c([14*])n2nc(C)nc12', ['8', '14']], ['[8*]C[8*]', '[9*]n1c(=O)c([16*])c([14*])n2nc(C)nc12', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
CSc1ccccc1OCc1cc(C(=O)NCCN2CCCc3ccccc32)no1 | {
"ESOL (logS)": -10.543538600000003,
"LogP": 4.158100000000003,
"Molecular Weight": 423.5380000000002,
"QED": 0.5490057009042467
} | C23H25N3O3S | ['[11*]SC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCc2ccccc21', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['... |
CC(=O)N[C@H]1[C@H](OCCn2cc(CCCC(=O)O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@H]5[C@](C)(C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)[C@@H](O)C[C@H]3OC[C@]35OC(C)=O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -22.184122400000007,
"LogP": 1.8613000000000093,
"Molecular Weight": 1238.3070000000002,
"QED": 0.035552800930193786
} | C63H75N5O21 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[1*]C(=O)CCC[8*]', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C... | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '... |
COc1cc(CNC(=O)c2ccc(F)cc2F)ccn1 | {
"ESOL (logS)": -5.7091916000000005,
"LogP": 2.2984,
"Molecular Weight": 278.258,
"QED": 0.9332509603899761
} | C14H12F2N2O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
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