smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)o2)cc1 | {
"ESOL (logS)": -8.124510400000002,
"LogP": 3.4760000000000018,
"Molecular Weight": 341.39200000000005,
"QED": 0.6918106491397026
} | C17H15N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1 | {
"ESOL (logS)": -10.051198000000001,
"LogP": 4.023700000000003,
"Molecular Weight": 487.7850000000001,
"QED": 0.22985156304208448
} | C22H20BrClN4O2 | ['[4*]CC(=O)NN', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Br)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)NN', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1... |
CN(C/C=C/c1cccc(C(F)(F)F)c1)Cc1ccc2c(c1)OCCO2.Cl | {
"ESOL (logS)": -8.998476000000004,
"LogP": 5.043600000000004,
"Molecular Weight": 399.8400000000001,
"QED": 0.7023933111526138
} | C20H21ClF3NO2 | ['[5*]N([5*])C', '[4*]CC=[7*]', '[7*]=Cc1cccc([16*])c1', '[8*]C(F)(F)F', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', 'Cl'] | [['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1cccc([16*])c1', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=Cc1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NCc1cccs1 | {
"ESOL (logS)": -6.4867832,
"LogP": 2.06072,
"Molecular Weight": 340.408,
"QED": 0.7440740038528297
} | C17H16N4O2S | ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[16*]c1cccnc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[16*]c1cccnc1', ['14', '16']]] |
CCNC(=O)CCC(O)c1ccc(OC)c(F)c1 | {
"ESOL (logS)": -6.656711799999999,
"LogP": 1.7839999999999998,
"Molecular Weight": 255.289,
"QED": 0.8143284005185117
} | C13H18FNO3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)CCC([8*])O', '[16*]c1ccc([16*])c(F)c1', '[3*]OC'] | [['[1*]C(=O)CCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([8*])O', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CCc1nnc2c(=O)n(CC(=O)Nc3ccc(Br)cc3F)c3ccccc3n12 | {
"ESOL (logS)": -7.074983800000001,
"LogP": 3.1469000000000005,
"Molecular Weight": 444.26400000000007,
"QED": 0.5246663728122357
} | C19H15BrFN5O2 | ['[8*]CC', '[9*]n1c(=O)c2nnc([14*])n2c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(Br)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2nnc([14*])n2c2ccccc21', ['8', '9']], ['[8*]CC', '[9*]n1c(=O)c2nnc([14*])n2c2ccccc21', ['8', '14']]] |
CCOP(=O)(OCC)[C@@H]1C[C@@H](Cn2c(=O)n(C(=O)c3ccccc3)c(=O)c3ccccc32)ON1Cc1ccccc1 | {
"ESOL (logS)": -13.090458800000004,
"LogP": 4.650000000000005,
"Molecular Weight": 577.5740000000003,
"QED": 0.2507906995382847
} | C30H32N3O7P | ['[4*]CC', '[3*]OP(=O)(O[3*])[C@@H]1C[C@@H]([13*])ON1C[8*]', '[4*]CC', '[8*]C[8*]', '[6*]C(=O)n1c(=O)c2ccccc2n([9*])c1=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OP(=O)(O[3*])[C@@H]1C[C@@H]([13*])ON1C[8*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])[C@@H]1C[C@@H]([13*])ON1C[8*]', '[4*]CC', ['3', '4']], ['[6*]C(=O)n1c(=O)c2ccccc2n([9*])c1=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[3*]OP(=O)(O[3*])[C... |
Cc1ccc(-c2noc(CCNC(=O)Nc3ncn(C)n3)n2)cc1 | {
"ESOL (logS)": -5.9443212,
"LogP": 1.5377199999999995,
"Molecular Weight": 327.34800000000007,
"QED": 0.7351199402485246
} | C15H17N7O2 | ['[16*]c1ccc(C)cc1', '[14*]c1noc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncn(C)n1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCCc1cc(-c2nc(C3CC3)nn2-c2ccncc2C)n(C)n1 | {
"ESOL (logS)": -7.159684800000001,
"LogP": 3.2011200000000013,
"Molecular Weight": 322.41600000000005,
"QED": 0.7235016204982576
} | C18H22N6 | ['[8*]CCC', '[14*]c1cc([14*])n(C)n1', '[9*]n1nc([14*])nc1[14*]', '[15*]C1CC1', '[16*]c1ccncc1C'] | [['[8*]CCC', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccncc1C', ['9', '16']], ['[14*]c1cc([14*])n(C)n1', '[9*]n1nc([14*])nc1[14*]', ['14', '14']], ['[9*]n1nc([14*])nc1[14*]', '[15*]C1CC1', ['14', '15']]] |
O=C(CSC1=NCCS1)NC1CCCC1 | {
"ESOL (logS)": -4.430343,
"LogP": 1.8812,
"Molecular Weight": 244.38499999999996,
"QED": 0.8239489597376156
} | C10H16N2OS2 | ['[1*]C(=O)C[4*]', '[11*]SC1=NCCS1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]SC1=NCCS1', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
O=C(c1ccc2[nH]ncc2c1)N1CCN(CCO)CC1 | {
"ESOL (logS)": -3.5619987999999996,
"LogP": 0.313,
"Molecular Weight": 274.324,
"QED": 0.8448783760578152
} | C14H18N4O2 | ['[1*]C([6*])=O', '[16*]c1ccc2[nH]ncc2c1', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]ncc2c1', ['6', '16']]] |
CCNC(=O)CNc1ccc(C(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -5.843660399999999,
"LogP": 1.4705999999999995,
"Molecular Weight": 275.3519999999999,
"QED": 0.8551888235315764
} | C15H21N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C#CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1C | {
"ESOL (logS)": -6.8873652000000005,
"LogP": 2.4672400000000003,
"Molecular Weight": 342.4200000000001,
"QED": 0.8198118596927682
} | C18H18N2O3S | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC1=C(C(=O)N2CCOCC2)CC(CC(=O)NC2CCCC2)C(=O)N1CCCN1CCCC1=O | {
"ESOL (logS)": -9.206865400000005,
"LogP": 1.429100000000002,
"Molecular Weight": 474.6020000000005,
"QED": 0.5738370061090016
} | C25H38N4O5 | ['[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[5*]N1CCOCC1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1', '[8*]CCC[8*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]CCC[8*]', '[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', ['8', '10']], ['[8*]CCC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[1*]C(=O)C1=C(C)... |
c1cnc(OCC2CCC3C2OCCN3Cc2ccoc2)nc1 | {
"ESOL (logS)": -6.4399526,
"LogP": 2.128,
"Molecular Weight": 315.373,
"QED": 0.8421914690682964
} | C17H21N3O3 | ['[14*]c1ncccn1', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
O=S(=O)(c1ccc(Br)cc1)N1CCCC1 | {
"ESOL (logS)": -4.3942964,
"LogP": 2.2336,
"Molecular Weight": 290.1820000000001,
"QED": 0.8373446242004091
} | C10H12BrNO2S | ['[12*]S(=O)(=O)c1ccc(Br)cc1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']]] |
COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccccc1Cl | {
"ESOL (logS)": -7.682683400000001,
"LogP": 3.8152000000000026,
"Molecular Weight": 333.727,
"QED": 0.3595540484145996
} | C16H12ClNO5 | ['[3*]OC', '[16*]c1ccc(/C=C/[N+](=O)[O-])cc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc(/C=C/[N+](=O)[O-])cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(/C=C/[N+](=O)[O-])cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
Cc1ccc(F)c(-n2nnnc2CSc2nncn2C(C)C)c1 | {
"ESOL (logS)": -6.701002800000001,
"LogP": 2.5745200000000006,
"Molecular Weight": 333.3960000000001,
"QED": 0.6681805019059783
} | C14H16FN7S | ['[16*]c1cc(C)ccc1F', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[8*]C(C)C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1cc(C)ccc1F', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CN1CCN(C(=O)c2cc3sccc3n2Cc2ccccc2F)CC1 | {
"ESOL (logS)": -6.077228800000001,
"LogP": 3.277800000000002,
"Molecular Weight": 357.45400000000006,
"QED": 0.7196944436878447
} | C19H20FN3OS | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cc2sccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
NCCCCC(N)C(=O)NCCNc1ccc(NCCNC(=O)C(N)CCCCN)c2c1C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -15.843954800000006,
"LogP": 0.43080000000000573,
"Molecular Weight": 580.7340000000005,
"QED": 0.0969321051985469
} | C30H44N8O4 | ['[1*]C(=O)C(N)CCCCN', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c2c1C(=O)c1ccccc1C2=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C(N)CCCCN'] | [['[1*]C(=O)C(N)CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(N)CCCCN', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2c1C(=O)c1ccccc1C2=O', [... |
NN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S | {
"ESOL (logS)": -3.3041836,
"LogP": 2.2428,
"Molecular Weight": 275.358,
"QED": 0.36251812310407006
} | C12H9N3OS2 | ['[7*]=C1SC(=S)N(N)C1=O', '[7*]=Cc1c[nH]c2ccccc12'] | [['[7*]=C1SC(=S)N(N)C1=O', '[7*]=Cc1c[nH]c2ccccc12', ['7', '7']]] |
COc1ccc(-c2cn3c(n2)sc2cc(C(=O)Nc4cc(OC)cc(OC)c4)ccc23)cc1 | {
"ESOL (logS)": -10.062350400000003,
"LogP": 5.494100000000004,
"Molecular Weight": 459.5270000000002,
"QED": 0.3632560963783715
} | C25H21N3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cn2c(n1)sc1cc([16*])ccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn2c(n1)sc1cc([16*])ccc12', [... |
O=C(NC1CCCC1)O[C@H]1COCCN(c2nc3ccccc3o2)C1 | {
"ESOL (logS)": -5.441607800000002,
"LogP": 2.7018000000000013,
"Molecular Weight": 345.39900000000006,
"QED": 0.9215966150044754
} | C18H23N3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[3*]O[3*]', '[5*]N1CCOC[C@H]([15*])C1', '[14*]c1nc2ccccc2o1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCOC[C@H]([15*])C1', ['3', '15']], ['[5*]N1CCOC[C@H]([15*])C1', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1ccccc1Cl | {
"ESOL (logS)": -9.051517000000002,
"LogP": 6.181300000000004,
"Molecular Weight": 422.7900000000001,
"QED": 0.5033646968632114
} | C20H14ClF3N2O3 | ['[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1Cl', ['5', '16']], ['[8*]C(F)(F)F', '[14*... |
Nc1cc2ncnc(NCc3ccc(Br)cc3)c2cn1 | {
"ESOL (logS)": -5.5235798,
"LogP": 2.981600000000001,
"Molecular Weight": 330.1890000000001,
"QED": 0.7719918611556922
} | C14H12BrN5 | ['[14*]c1ncnc2cc(N)ncc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc(N)ncc12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COCc1cc(NCc2ccccc2CN2CCCC2=O)ncn1 | {
"ESOL (logS)": -8.132905000000001,
"LogP": 2.3575,
"Molecular Weight": 326.40000000000003,
"QED": 0.8458436822639405
} | C18H22N4O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1cc([14*])ncn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', ... |
Cc1ccc(N(C)C(=O)c2cnc3ccc(C)cn3c2=O)c(C)c1 | {
"ESOL (logS)": -4.873262800000001,
"LogP": 2.8963600000000014,
"Molecular Weight": 321.3800000000001,
"QED": 0.7290930359158448
} | C19H19N3O2 | ['[16*]c1ccc(C)cc1C', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cnc2ccc(C)cn2c1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccc(C)cn2c1=O', ['6', '16']]] |
CCCCOCCN1CCN(C(=O)c2cc(C)oc2C)CC1 | {
"ESOL (logS)": -8.2249086,
"LogP": 2.4709400000000006,
"Molecular Weight": 308.4220000000001,
"QED": 0.7260342920848274
} | C17H28N2O3 | ['[4*]CCCC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']]] |
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCCO)cc1 | {
"ESOL (logS)": -6.3152251999999995,
"LogP": 0.6467199999999997,
"Molecular Weight": 326.41800000000006,
"QED": 0.7514983208721098
} | C15H22N2O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
Cc1cccc(CSc2nnc(-c3ccc(Cl)cc3)o2)n1 | {
"ESOL (logS)": -7.203369800000002,
"LogP": 4.385720000000003,
"Molecular Weight": 317.80100000000004,
"QED": 0.6680557254160743
} | C15H12ClN3OS | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCOC(=O)CC1Sc2ccccc2N(Cc2ccccc2)C1=O | {
"ESOL (logS)": -7.690677400000002,
"LogP": 3.647300000000002,
"Molecular Weight": 341.4320000000001,
"QED": 0.7790267697093456
} | C19H19NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[8*]CN1C(=O)C([13*])Sc2ccccc21', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[8*]CN1C(=O)C([13*])Sc2ccccc21', ['8', '13']], ['[8*]CN1C(=O)C([13*])Sc2ccccc21', '[16*]c1ccccc1', ['8', '16']]] |
O=C1c2ccccc2NC(c2cscn2)N1C1CC1 | {
"ESOL (logS)": -4.481699000000001,
"LogP": 2.8720000000000008,
"Molecular Weight": 271.3450000000001,
"QED": 0.9131676953478927
} | C14H13N3OS | ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1cscn1', '[15*]C1CC1'] | [['[10*]N1C(=O)c2ccccc2NC1[13*]', '[15*]C1CC1', ['10', '15']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1cscn1', ['13', '14']]] |
O=C(Nc1ccncc1Br)c1ccccn1 | {
"ESOL (logS)": -4.3498578,
"LogP": 2.4913999999999996,
"Molecular Weight": 278.109,
"QED": 0.9177516153991332
} | C11H8BrN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1Br', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1Br', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1cc[nH]n1 | {
"ESOL (logS)": -6.1582558,
"LogP": 3.8043000000000013,
"Molecular Weight": 338.31399999999996,
"QED": 0.7628874971689006
} | C14H9F3N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1cc(O)c2c(c1C)C(=O)N(c1cccc(CC(=O)O)c1)C2 | {
"ESOL (logS)": -6.0064168,
"LogP": 2.49672,
"Molecular Weight": 327.33600000000007,
"QED": 0.900748166413938
} | C18H17NO5 | ['[3*]OC', '[10*]N1Cc2c(O)cc([16*])c(C)c2C1=O', '[16*]c1cccc([16*])c1', '[8*]CC(=O)O'] | [['[3*]OC', '[10*]N1Cc2c(O)cc([16*])c(C)c2C1=O', ['3', '16']], ['[8*]CC(=O)O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1Cc2c(O)cc([16*])c(C)c2C1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
Cc1cc(CN2CCN(C(=O)C3CC3c3ccco3)CC2)on1 | {
"ESOL (logS)": -5.700382200000001,
"LogP": 2.02392,
"Molecular Weight": 315.37300000000016,
"QED": 0.8636117804944906
} | C17H21N3O3 | ['[14*]c1cc(C)no1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
COC(=O)C(C)(C)NC(=O)c1oc2c(OC)cccc2c1C | {
"ESOL (logS)": -5.8287146000000005,
"LogP": 2.4312200000000006,
"Molecular Weight": 305.33000000000004,
"QED": 0.8777857535375713
} | C16H19NO5 | ['[3*]OC', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1oc2c([16*])cccc2c1C', '[3*]OC'] | [['[1*]C(=O)C([4*])(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1oc2c([16*])cccc2c1C', ['3', '16']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2c([16*])cccc2c1C', ['6', '14']]] |
O=C(Cc1ccccc1F)Nc1ccc(N2CCCC2)nc1 | {
"ESOL (logS)": -6.283286800000001,
"LogP": 3.0021000000000013,
"Molecular Weight": 299.34900000000005,
"QED": 0.9436769264618543
} | C17H18FN3O | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccc(C)c(-c2csc(NC(=O)C3CCCO3)n2)c1 | {
"ESOL (logS)": -5.837871000000001,
"LogP": 3.5444400000000016,
"Molecular Weight": 302.39900000000006,
"QED": 0.9431152393815465
} | C16H18N2O2S | ['[16*]c1cc(C)ccc1C', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[14*]c1csc([14*])n1', '[16*]c1cc(C)ccc1C', ['14', '16']]] |
COc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(-c5ccccc5)nc4c3)cc2c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.881361000000002,
"LogP": 5.605400000000002,
"Molecular Weight": 496.44500000000016,
"QED": 0.2580093407594186
} | C25H19F3N4O4 | ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ncccc1NCc1cccc2ccccc12 | {
"ESOL (logS)": -6.603798600000001,
"LogP": 3.855500000000002,
"Molecular Weight": 264.32800000000003,
"QED": 0.7767133214496365
} | C17H16N2O | ['[3*]OC', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CS(=O)(=O)NCCNC(=O)c1cc2c(s1)CCCCC2 | {
"ESOL (logS)": -5.922457600000001,
"LogP": 1.2959999999999994,
"Molecular Weight": 316.4480000000002,
"QED": 0.6348746272245619
} | C13H20N2O3S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCCC2', ['6', '14']]] |
Cc1nc2cc(NC(=O)C(C)NC(N)=O)ccc2o1 | {
"ESOL (logS)": -3.9369254,
"LogP": 1.13152,
"Molecular Weight": 262.269,
"QED": 0.7695307997624128
} | C12H14N4O3 | ['[16*]c1ccc2oc(C)nc2c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(C)nc2c1', ['5', '16']]] |
O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.815811800000002,
"LogP": 3.405800000000002,
"Molecular Weight": 344.21900000000005,
"QED": 0.924564930323924
} | C14H11Cl2NO3S | ['[1*]C(=O)CS(=O)(=O)c1ccccc1', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)CS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
Cn1cc(C2CCCN2CC(=O)N(CCC#N)Cc2ccco2)cn1 | {
"ESOL (logS)": -8.059035399999999,
"LogP": 2.0924799999999997,
"Molecular Weight": 341.415,
"QED": 0.7704313061826769
} | C18H23N5O2 | ['[16*]c1cnn(C)c1', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1', ['13', '16']]] |
Cc1cccc2cc(CNCc3ccccc3F)c(=O)[nH]c12 | {
"ESOL (logS)": -6.4305536000000005,
"LogP": 3.2654200000000007,
"Molecular Weight": 296.345,
"QED": 0.775902648674649
} | C18H17FN2O | ['[16*]c1cc2cccc(C)c2[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc2cccc(C)c2[nH]c1=O', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1cccc(CC(=O)Nc2ccc(CN3CCOCC3)cc2)c1 | {
"ESOL (logS)": -7.7670406000000005,
"LogP": 2.7086000000000006,
"Molecular Weight": 340.4230000000001,
"QED": 0.8784093276989031
} | C20H24N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=c1oc2ccccc2c(O)c1-c1csc(Nc2cccc([N+](=O)[O-])c2)n1 | {
"ESOL (logS)": -7.197044800000001,
"LogP": 4.273900000000001,
"Molecular Weight": 381.3690000000001,
"QED": 0.30764374939956884
} | C18H11N3O5S | ['[16*]c1c(O)c2ccccc2oc1=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1c(O)c2ccccc2oc1=O', ['14', '16']]] |
Cc1ccc(CN(C(=O)c2ccc[nH]2)C2CCCC2)s1 | {
"ESOL (logS)": -6.8910398000000015,
"LogP": 3.9696200000000035,
"Molecular Weight": 288.416,
"QED": 0.9076193063587835
} | C16H20N2OS | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccc[nH]1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2)CC1 | {
"ESOL (logS)": -5.938956200000002,
"LogP": 2.9964000000000013,
"Molecular Weight": 374.39100000000013,
"QED": 0.8681792003774084
} | C19H20F2N4O2 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOC(=O)Cc1csc(N/N=C2\CC(c3ccc(Cl)cc3)NC(c3ccc(Cl)cc3)C2C)n1 | {
"ESOL (logS)": -11.688690400000004,
"LogP": 6.435400000000006,
"Molecular Weight": 517.4820000000001,
"QED": 0.27891968463681055
} | C25H26Cl2N4O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[13*]C1C/C(=N\\Nc2nc([14*])cs2)C(C)C([13*])N1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[13*]C1C/C(=N\\Nc2nc([14*])cs2)C(C)C([13*])N1', ['8', '14']], ['[13*]C1C/C(=N\\Nc2nc([14*])cs2)C(C)C([13*])N1', '[16*]c1ccc(Cl)cc1', ['13', '16']], ['[13*]C1C/C(=N\\Nc2nc([14*])cs2)C(C)C([13*])N1', '[16*]c1ccc(Cl)cc1'... |
COCCN1CC(C(=O)N(C)CCC(C)C)CC1=O | {
"ESOL (logS)": -7.119366599999999,
"LogP": 0.9857999999999991,
"Molecular Weight": 270.37299999999993,
"QED": 0.6928699047703533
} | C14H26N2O3 | ['[3*]OC', '[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CCC(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
O=c1c(Cl)c(NC2CCC(O)CC2)cnn1-c1ccccc1 | {
"ESOL (logS)": -5.219529399999999,
"LogP": 2.6013,
"Molecular Weight": 319.792,
"QED": 0.9122744840376944
} | C16H18ClN3O2 | ['[9*]n1ncc([16*])c(Cl)c1=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[9*]n1ncc([16*])c(Cl)c1=O', '[16*]c1ccccc1', ['9', '16']]] |
CCOC(=O)CC(O)(c1[nH]c(C)cc1C)C(F)(F)F | {
"ESOL (logS)": -5.6722228,
"LogP": 2.3346400000000003,
"Molecular Weight": 279.258,
"QED": 0.8314789973076306
} | C12H16F3NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC([8*])(O)C(F)(F)F', '[14*]c1[nH]c(C)cc1C'] | [['[1*]C(=O)CC([8*])(O)C(F)(F)F', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC([8*])(O)C(F)(F)F', '[14*]c1[nH]c(C)cc1C', ['8', '14']]] |
O=C(NCCOc1ccc(F)cc1)c1cc(-c2cccs2)[nH]n1 | {
"ESOL (logS)": -7.8827494,
"LogP": 3.086100000000001,
"Molecular Weight": 331.37199999999996,
"QED": 0.6822173739935301
} | C16H14FN3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[14*]c1cc([14*])[nH]n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1cccs1', ['14', '14']]] |
CCN(CC)S(=O)(=O)N(C)Cc1nccn1C(F)F | {
"ESOL (logS)": -7.410184599999999,
"LogP": 1.2965999999999993,
"Molecular Weight": 296.34299999999996,
"QED": 0.7617380211107284
} | C10H18F2N4O2S | ['[4*]CC', '[5*]N([5*])S(=O)(=O)N([5*])C', '[4*]CC', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[4*]CC', '[5*]N([5*])S(=O)(=O)N([5*])C', ['4', '5']], ['[4*]CC', '[5*]N([5*])S(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])S(=O)(=O)N([5*])C', ['4', '5']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']]] |
COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1 | {
"ESOL (logS)": -9.492773200000004,
"LogP": 3.4413000000000027,
"Molecular Weight": 467.54100000000034,
"QED": 0.5513518975667676
} | C26H30FN3O4 | ['[3*]OC', '[16*]c1ccc2ncc(F)c([16*])c2c1', '[4*]C[C@H]([8*])O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[3*]OC', '[16*]c1ccc2ncc(F)c([16*])c2c1', ['3', '16']], ['[4*]C[C@H]([8*])O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[C@H]([8*])O', '[16*]c1ccc2ncc(F)c([16*])c2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8'... |
COc1ccc2c(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)coc2c1 | {
"ESOL (logS)": -7.6597120000000025,
"LogP": 3.420420000000002,
"Molecular Weight": 391.42700000000013,
"QED": 0.5654351407089134
} | C22H21N3O4 | ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])coc2c1', ['8', '16']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
CN1CCN(CCCOc2nc(-c3ccccc3)nc3c2CCC3)CC1 | {
"ESOL (logS)": -7.804006400000002,
"LogP": 2.648600000000001,
"Molecular Weight": 352.48200000000026,
"QED": 0.7478315355687165
} | C21H28N4O | ['[5*]N1CCN(C)CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[14*]c1nc([14*])c2c(n1)CCC2', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c2c(n1)CCC2', ['3', '14']], ['[4*]CCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[14*]c1nc([14*])c2c(n1)CCC2', '[16*]c1ccccc1', ['14', '16']]] |
CN(C)CCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3O)c2C1c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.534350000000003,
"LogP": 4.586000000000004,
"Molecular Weight": 445.35000000000014,
"QED": 0.5825800019858832
} | C22H22Cl2N4O2 | ['[5*]N(C)C', '[4*]CCC[8*]', '[10*]N1C(=O)c2[nH]nc([14*])c2C1c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1O'] | [['[4*]CCC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2[nH]nc([14*])c2C1c1ccc(Cl)cc1', ['8', '10']], ['[10*]N1C(=O)c2[nH]nc([14*])c2C1c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1O', ['14', '16']]] |
COc1cccc([C@@H]2Nc3ccc(Br)cc3[C@H]3C=CC[C@@H]32)c1 | {
"ESOL (logS)": -6.659876600000004,
"LogP": 5.284200000000004,
"Molecular Weight": 356.2630000000001,
"QED": 0.7390862980617966
} | C19H18BrNO | ['[3*]OC', '[16*]c1cccc([16*])c1', '[13*][C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@H]12'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[13*][C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@H]12', '[16*]c1cccc([16*])c1', ['13', '16']]] |
Cc1ccc2cc(NC(=O)Cc3ccccc3)ccc2n1 | {
"ESOL (logS)": -5.9216864000000005,
"LogP": 3.724420000000002,
"Molecular Weight": 276.33900000000006,
"QED": 0.7917502253513193
} | C18H16N2O | ['[16*]c1ccc2nc(C)ccc2c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)ccc2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(-c2ncc(C(=O)NCc3ccco3)c(N)n2)cc1 | {
"ESOL (logS)": -5.8607628,
"LogP": 2.55722,
"Molecular Weight": 308.341,
"QED": 0.7721873342807436
} | C17H16N4O2 | ['[16*]c1ccc(C)cc1', '[14*]c1ncc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1ncc([16*])c(N)n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cn(-c2ccc(Cl)cc2)nn1 | {
"ESOL (logS)": -4.573339600000001,
"LogP": 0.07840000000000003,
"Molecular Weight": 405.7980000000001,
"QED": 0.5588505122162523
} | C17H16ClN5O5 | ['[9*]n1cc([16*])c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[8*]CO', '[9*]n1cc([14*])nn1', '[16*]c1ccc(Cl)cc1'] | [['[8*]CO', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc([16*])c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[9*]n1cc([14*])nn1', '[9*]n1cc([16*])c(=O)[nH]c1=O', ['14', '16']]] |
O=C(NCc1ccc(Oc2ccccc2)cc1)C1CCOc2ncccc21 | {
"ESOL (logS)": -8.000092600000002,
"LogP": 4.056400000000003,
"Molecular Weight": 360.4130000000001,
"QED": 0.7454457170130123
} | C22H20N2O3 | ['[1*]C(=O)C1CCOc2ncccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1CCOc2ncccc21', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C([O-])c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 | {
"ESOL (logS)": -4.380423200000001,
"LogP": -0.7737999999999983,
"Molecular Weight": 397.4060000000001,
"QED": 0.6850391814498566
} | C21H20FN3O4 | ['[6*]C(=O)[O-]', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C[C@H]([15*])C1=O', '[5*]N1CC[NH+]([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CC[NH+]([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N1CC[NH+]([5*])CC1', '[10*]N1C(=O)C[C@H]([15*])C1=O', ['5', '15']], ['[6*]C(=O)[O-]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1C(=O)C[C@H]([15*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1nc(C)c(C(C)NC(=O)c2csc(-c3ccccn3)n2)s1 | {
"ESOL (logS)": -6.848430200000001,
"LogP": 3.769440000000002,
"Molecular Weight": 344.465,
"QED": 0.7821342357025094
} | C16H16N4OS2 | ['[14*]c1sc(C)nc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1sc(C)nc1C', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CN(C)C(=O)N4)NC(=O)NC1=O)C2 | {
"ESOL (logS)": -5.173330400000001,
"LogP": 1.2581999999999995,
"Molecular Weight": 459.4620000000002,
"QED": 0.47159527261249984
} | C24H21N5O5 | ['[3*]OC', '[10*]N1Cc2ccc([16*])cc2C1=O', '[8*]C[8*]', '[13*][C@@]1(C#Cc2ccc3c(c2)CN(C)C(=O)N3)NC(=O)NC1=O'] | [['[3*]OC', '[10*]N1Cc2ccc([16*])cc2C1=O', ['3', '16']], ['[8*]C[8*]', '[10*]N1Cc2ccc([16*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[13*][C@@]1(C#Cc2ccc3c(c2)CN(C)C(=O)N3)NC(=O)NC1=O', ['8', '13']]] |
COC(=O)c1[nH]c2cc(C(F)(F)F)ccc2c1-c1ccc(OC)cc1 | {
"ESOL (logS)": -6.8905166000000015,
"LogP": 4.648900000000003,
"Molecular Weight": 349.30800000000005,
"QED": 0.7005113051789212
} | C18H14F3NO3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['8', '16']], ['[14*]c1[nH]c2cc([16*])ccc2c1[16*]', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cc1ccn2cc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nc2c1 | {
"ESOL (logS)": -4.0640512,
"LogP": 2.0646199999999997,
"Molecular Weight": 307.31300000000005,
"QED": 0.5287826232377082
} | C16H13N5O2 | ['[14*]c1cn2ccc(C)cc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn2ccc(C)cc2n1', ['6', '14']]] |
COc1cccc(CCC2CCCN(C(=O)Cn3cnnn3)C2)c1 | {
"ESOL (logS)": -6.904757799999999,
"LogP": 1.5530999999999997,
"Molecular Weight": 329.404,
"QED": 0.8038629699785454
} | C17H23N5O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]CC[8*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[8*]CC[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(c1ccccc1)N1C(=O)CC2(C(=O)N(CC(=O)O)c3ccc(Cl)cc32)C1=O | {
"ESOL (logS)": -6.622872800000001,
"LogP": 2.5291000000000006,
"Molecular Weight": 412.82900000000006,
"QED": 0.6146864675894715
} | C21H17ClN2O5 | ['[8*]C([8*])C', '[16*]c1ccccc1', '[10*]N1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12'] | [['[8*]C([8*])C', '[10*]N1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12', ['8', '10']], ['[8*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)COC(N)=O | {
"ESOL (logS)": -2.3130686,
"LogP": 0.7377,
"Molecular Weight": 117.148,
"QED": 0.5794799113266287
} | C5H11NO2 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']]] |
S=c1oc(-c2ccc3c(c2)OCCO3)nn1CN1CCN(c2ccccn2)CC1 | {
"ESOL (logS)": -6.532868100000002,
"LogP": 2.8184900000000006,
"Molecular Weight": 411.4870000000002,
"QED": 0.6073773505443726
} | C20H21N5O3S | ['[9*]n1nc([14*])oc1=S', '[16*]c1ccc2c(c1)OCCO2', '[5*]N1CCN(C[8*])CC1', '[14*]c1ccccn1'] | [['[5*]N1CCN(C[8*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N1CCN(C[8*])CC1', '[9*]n1nc([14*])oc1=S', ['8', '9']], ['[9*]n1nc([14*])oc1=S', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
Cc1ccc(C(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)s1 | {
"ESOL (logS)": -6.061118800000003,
"LogP": 3.5896200000000027,
"Molecular Weight": 344.4610000000002,
"QED": 0.6823938653785843
} | C17H16N2O2S2 | ['[14*]c1ccc(C)s1', '[6*]C(=O)C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCCC3'] | [['[6*]C(=O)C[8*]', '[14*]c1ccc(C)s1', ['6', '14']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCCC3', ['8', '9']]] |
N#Cc1cccc(CNC(=O)Nc2cccc(Br)c2)c1 | {
"ESOL (logS)": -6.1379094,
"LogP": 3.6424800000000017,
"Molecular Weight": 330.185,
"QED": 0.9022631361502036
} | C15H12BrN3O | ['[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
CC(=O)NCc1cc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)ccc1O | {
"ESOL (logS)": -5.824144800000001,
"LogP": 1.1986999999999997,
"Molecular Weight": 374.3490000000001,
"QED": 0.19796538014143825
} | C18H18N2O7 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[5*]NC(=[7*])C', '[7*]=C1C(=O)OC(=O)C(C(C)=O)=C1O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC(=[7*])C', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[5*]NC(=[7*])C', '[7*]=C1C(=O)OC(=O)C(C(C)=O)=C1O', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
c1cncc(C2CN(Cc3ccc(-n4cccn4)cc3)C2)c1 | {
"ESOL (logS)": -6.142315000000001,
"LogP": 2.8667000000000016,
"Molecular Weight": 290.37000000000006,
"QED": 0.7406949763756963
} | C18H18N4 | ['[16*]c1cccnc1', '[5*]N1CC([15*])C1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[5*]N1CC([15*])C1', '[16*]c1cccnc1', ['15', '16']]] |
CCCCCCOc1ccc(N2C(=O)CC(N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 | {
"ESOL (logS)": -13.648786200000004,
"LogP": 3.326900000000002,
"Molecular Weight": 552.7160000000005,
"QED": 0.1825318038477056
} | C31H44N4O5 | ['[4*]CCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)CC([15*])C1=O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[5*]NC=C1C(=O)CC(C)(C)CC1=O'] | [['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]NC=C1C(=O)CC(C)(C)CC1=O', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[10*]N1C(=O)CC([15*])C1=O', ['5', '15']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccc([16*])cc1... |
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CC(C[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)C(=O)NCc3ccncc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -12.856611800000005,
"LogP": 6.595200000000007,
"Molecular Weight": 710.9090000000002,
"QED": 0.31079869594500387
} | C40H58N2O9 | ['[13*][C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', '[1*]C(=O)C(C[8*])C[8*]', '[13*][C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C(C[8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C[8*])C[8*]', '[13*][C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['8', '13']], ['[1*]C(=O)C(C[8*])C[8*]', '[13*][C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['8', '1... |
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@@]3(O)[C@H]1C5 | {
"ESOL (logS)": -5.770015000000004,
"LogP": 4.135600000000004,
"Molecular Weight": 491.38500000000016,
"QED": 0.5361360272489042
} | C26H23BrN2O3 | ['[16*]c1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3C)[C@H]2O5', '[16*]c1ccc(Br)cc1'] | [['[16*]c1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3C)[C@H]2O5', '[16*]c1ccc(Br)cc1', ['16', '16']]] |
COc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.960550600000002,
"LogP": 4.441500000000003,
"Molecular Weight": 360.38800000000003,
"QED": 0.6933273445859531
} | C22H17FN2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1Cc2ccccc2/C1=N\\C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1Cc2ccccc2/C1=N\\C([6*])=O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1Cc2ccccc2/C1=N\\C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
COc1ccc(NC(=O)c2nc(C(C)C)ncc2Cl)cn1 | {
"ESOL (logS)": -6.1387276,
"LogP": 2.909300000000001,
"Molecular Weight": 306.753,
"QED": 0.9394629873528174
} | C14H15ClN4O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1ncc(Cl)c([14*])n1', ['8', '14']]] |
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1C | {
"ESOL (logS)": -9.762277400000002,
"LogP": 3.925900000000003,
"Molecular Weight": 408.54200000000014,
"QED": 0.6516960042043655
} | C25H32N2O3 | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])([15*])C(C)C1', '[1*]C([6*])=O', '[3*]OC', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N1CCC([15*])([15*])C(C)C1', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])([15*])C(C)C1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])C(C)C1', [... |
Cc1cc(C)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1 | {
"ESOL (logS)": -4.453514200000001,
"LogP": 2.5869400000000002,
"Molecular Weight": 306.4100000000001,
"QED": 0.9093604948121892
} | C16H26N4O2 | ['[14*]c1nc(C)cc(C)n1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CCC=C(C)C1CC(=O)Nc2cc(OC)cc(OC)c21 | {
"ESOL (logS)": -6.439274600000001,
"LogP": 3.4859000000000018,
"Molecular Weight": 275.348,
"QED": 0.8556522728183102
} | C16H21NO3 | ['[7*]=CCC', '[7*]=C(C)C1CC(=O)Nc2cc([16*])cc([16*])c21', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=C(C)C1CC(=O)Nc2cc([16*])cc([16*])c21', ['3', '16']], ['[3*]OC', '[7*]=C(C)C1CC(=O)Nc2cc([16*])cc([16*])c21', ['3', '16']], ['[7*]=CCC', '[7*]=C(C)C1CC(=O)Nc2cc([16*])cc([16*])c21', ['7', '7']]] |
COc1cccc(NC2Oc3ccccc3C=C2[N+](=O)[O-])c1 | {
"ESOL (logS)": -6.2337896000000015,
"LogP": 3.1434000000000015,
"Molecular Weight": 298.29800000000006,
"QED": 0.6930644519867462
} | C16H14N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[13*]C1Oc2ccccc2C=C1[N+](=O)[O-]'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[13*]C1Oc2ccccc2C=C1[N+](=O)[O-]', ['5', '13']]] |
O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccc(Cl)cc2)no1 | {
"ESOL (logS)": -5.843681600000001,
"LogP": 3.186200000000002,
"Molecular Weight": 339.738,
"QED": 0.6848427427136289
} | C17H10ClN3O3 | ['[10*]N1C(=O)c2ccccc2C1=O', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1cccc(C)c1CN1CCN(C(=O)c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -5.676664000000001,
"LogP": 2.9670400000000017,
"Molecular Weight": 324.42400000000004,
"QED": 0.943846875763371
} | C20H24N2O2 | ['[16*]c1c(C)cccc1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)cccc1C', ['8', '16']]] |
O=C(NCCNC(=O)C1CCN(c2ncccn2)CC1)c1ccoc1 | {
"ESOL (logS)": -6.4052854,
"LogP": 0.8322000000000003,
"Molecular Weight": 343.3870000000001,
"QED": 0.7537972398182217
} | C17H21N5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ncccn1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6',... |
CCOc1nc(-c2nc3ccccc3n2C)cc(-c2ccc(Cl)cc2Cl)c1C#N | {
"ESOL (logS)": -8.798551000000003,
"LogP": 5.879480000000004,
"Molecular Weight": 423.30300000000017,
"QED": 0.4113241037341191
} | C22H16Cl2N4O | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc([16*])c(C#N)c([14*])n1', '[14*]c1nc2ccccc2n1C', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c(C#N)c([14*])n1', ['3', '14']], ['[14*]c1cc([16*])c(C#N)c([14*])n1', '[14*]c1nc2ccccc2n1C', ['14', '14']], ['[14*]c1cc([16*])c(C#N)c([14*])n1', '[16*]c1ccc(Cl)cc1Cl', ['16', '16']]] |
Cn1cc(C(=O)N2CCCCCC2)cc(NC(=O)c2ccco2)c1=O | {
"ESOL (logS)": -5.2084586,
"LogP": 2.2468000000000004,
"Molecular Weight": 343.38300000000004,
"QED": 0.9261844582023444
} | C18H21N3O4 | ['[16*]c1cc([16*])c(=O)n(C)c1', '[1*]C([6*])=O', '[5*]N1CCCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(=O)n(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(=O)n(C)c1', ['6', '16']]] |
CNc1ncnc(Cc2nc3ccccc3s2)c1C | {
"ESOL (logS)": -5.247386800000001,
"LogP": 3.0272200000000016,
"Molecular Weight": 270.361,
"QED": 0.7945033847365606
} | C14H14N4S | ['[5*]NC', '[14*]c1ncnc([14*])c1C', '[8*]C[8*]', '[14*]c1nc2ccccc2s1'] | [['[5*]NC', '[14*]c1ncnc([14*])c1C', ['5', '14']], ['[8*]C[8*]', '[14*]c1ncnc([14*])c1C', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
Cc1ccsc1CN(C)c1cc(N2CCCC2CO)ncn1 | {
"ESOL (logS)": -6.5920978,
"LogP": 2.44402,
"Molecular Weight": 318.446,
"QED": 0.9175234055503478
} | C16H22N4OS | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N([5*])C', '[14*]c1cc([14*])ncn1', '[5*]N1CCCC1[13*]', '[8*]CO'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']]] |
COc1ccc(OC)c(/C(C)=N\NC(=O)c2cc3cc(Cl)ccc3n2C)c1 | {
"ESOL (logS)": -8.058103200000001,
"LogP": 4.002900000000002,
"Molecular Weight": 385.85100000000006,
"QED": 0.5328962689350164
} | C20H20ClN3O3 | ['[3*]OC', '[6*]C(=O)N/N=C(/C)c1cc([16*])ccc1[16*]', '[3*]OC', '[14*]c1cc2cc(Cl)ccc2n1C'] | [['[3*]OC', '[6*]C(=O)N/N=C(/C)c1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[6*]C(=O)N/N=C(/C)c1cc([16*])ccc1[16*]', ['3', '16']], ['[6*]C(=O)N/N=C(/C)c1cc([16*])ccc1[16*]', '[14*]c1cc2cc(Cl)ccc2n1C', ['6', '14']]] |
CN(CCc1ccccc1)C(C(N)=O)c1cccc(F)c1 | {
"ESOL (logS)": -7.449128,
"LogP": 2.526600000000001,
"Molecular Weight": 286.34999999999997,
"QED": 0.8866840013350057
} | C17H19FN2O | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1', '[4*]C([8*])C(N)=O', '[16*]c1cccc(F)c1'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C(N)=O', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])C(N)=O', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCC4)nc2n1 | {
"ESOL (logS)": -5.7711662000000015,
"LogP": 3.044500000000001,
"Molecular Weight": 374.3760000000002,
"QED": 0.7601025700212922
} | C16H12F2N6OS | ['[14*]c1nc2nc(C)cc([14*])n2n1', '[8*]C(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc([14*])n2n1', ['6', '14']], ['[8*]C(F)F', '[14*]c1nc2nc(C)cc([14*])n2n1', ['8', '14']]] |
CCCN(CC[C@H]1CC[C@H](NC(=O)c2cccc(-n3ccnc3)c2)CC1)[C@H]1CCc2nc(N)sc2C1 | {
"ESOL (logS)": -12.108960000000005,
"LogP": 4.859200000000004,
"Molecular Weight": 506.72000000000037,
"QED": 0.43268846239388653
} | C28H38N6OS | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1', '[15*][C@H]1CCc2nc(N)sc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCc2nc(N)sc2C1', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*... |
N#Cc1ccc(C(F)(F)F)cc1NN=Nc1ccccc1 | {
"ESOL (logS)": -6.548902000000001,
"LogP": 4.687880000000002,
"Molecular Weight": 290.24800000000005,
"QED": 0.6582051075749105
} | C14H9F3N4 | ['[16*]c1ccc(C#N)c(NN=Nc2ccccc2)c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc(C#N)c(NN=Nc2ccccc2)c1', ['8', '16']]] |
CC1CCCC(N(C)C(=O)c2cnn(-c3ccc(F)cc3)n2)C1 | {
"ESOL (logS)": -5.683529000000001,
"LogP": 3.057100000000002,
"Molecular Weight": 316.38000000000005,
"QED": 0.8742679600616677
} | C17H21FN4O | ['[15*]C1CCCC(C)C1', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCCC(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccc(F)cc1', ['9', '16']]] |
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