smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(C)c(-c2cc(C#N)nn2CCCO)c(C)c1 | {
"ESOL (logS)": -6.443812,
"LogP": 2.42962,
"Molecular Weight": 285.347,
"QED": 0.9155199358726067
} | C16H19N3O2 | ['[3*]OC', '[16*]c1cc(C)c([16*])c(C)c1', '[9*]n1nc(C#N)cc1[14*]', '[8*]CCCO'] | [['[3*]OC', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[8*]CCCO', '[9*]n1nc(C#N)cc1[14*]', ['8', '9']], ['[9*]n1nc(C#N)cc1[14*]', '[16*]c1cc(C)c([16*])c(C)c1', ['14', '16']]] |
O=C(CC1OCCc2ccccc21)Nc1nc(-c2ccco2)cs1 | {
"ESOL (logS)": -7.063295800000002,
"LogP": 4.045700000000003,
"Molecular Weight": 340.40400000000005,
"QED": 0.7781756921020269
} | C18H16N2O3S | ['[1*]C(=O)CC1OCCc2ccccc21', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccco1'] | [['[1*]C(=O)CC1OCCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
CCCCCCCCCCCC/C=C\CCOC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C | {
"ESOL (logS)": -22.414031800000004,
"LogP": 4.829000000000004,
"Molecular Weight": 479.63900000000024,
"QED": 0.09774797590520341
} | C24H50NO6P | ['[7*]=CCCCCCCCCCCCC', '[4*]CCC=[7*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', '[5*][N+](C)(C)C'] | [['[3*]O[3*]', '[4*]CCC=[7*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*][N+](C)(C)C', ['4', '5']], ['[7*]=CCCCCCCCCCCCC', '[4*]CCC=[7*]', ['7', '7']]] |
CC(C)(C)C(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1 | {
"ESOL (logS)": -6.8717738000000015,
"LogP": 4.795200000000004,
"Molecular Weight": 331.41900000000004,
"QED": 0.7501313063067567
} | C21H21N3O | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
C#CCOCC1CCCN(C(=O)c2ccc(C(=O)OC)cc2)C1 | {
"ESOL (logS)": -6.4756638,
"LogP": 1.9752,
"Molecular Weight": 315.3690000000001,
"QED": 0.47350967592502174
} | C18H21NO4 | ['[4*]CC#C', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C... |
O=C(c1cc[nH]n1)N1CCC2(CC(Nc3ncccn3)CO2)C1 | {
"ESOL (logS)": -3.9127658,
"LogP": 0.6853999999999996,
"Molecular Weight": 314.3490000000001,
"QED": 0.8649566509557851
} | C15H18N6O2 | ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', '[5*]N1CCC2(CC([15*])CO2)C1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC([15*])CO2)C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC2(CC([15*])CO2)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)N1CCCCC1 | {
"ESOL (logS)": -10.276738200000002,
"LogP": 3.0893200000000007,
"Molecular Weight": 521.0430000000002,
"QED": 0.43803510199534934
} | C23H29ClN6O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[14*]c1c(C)nc2c([16*])cc(Cl)nn12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N1CCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1c(C)nc2c([16*])cc(Cl)nn12', ['5', '16']], ... |
CN(C)C(=O)CCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1 | {
"ESOL (logS)": -7.900224600000003,
"LogP": 3.5280000000000014,
"Molecular Weight": 429.9330000000002,
"QED": 0.6196600639345604
} | C20H20ClN5O2S | ['[5*]N(C)C', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1nc([14*])nc(N)n1', '[16*]c1c(Cl)cc2c3c(cccc13)COC2'] | [['[1*]C(=O)CC[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc([14*])nc(N)n1', ['11', '14']], ['[14*]c1nc([14*])nc(N)n1', '[16*]c1c(Cl)cc2c3c(cccc13)COC2', ['14', '16']]] |
O=C(CNC(=O)c1csc2ncccc2c1=O)NC1CCCC1 | {
"ESOL (logS)": -5.303074400000001,
"LogP": 1.4451000000000003,
"Molecular Weight": 331.39700000000016,
"QED": 0.8873153625403765
} | C16H17N3O3S | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc2ncccc2c1=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1csc2ncccc2c1=O', ['6', '16']]] |
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cc(Cl)ccc2N)[nH]c1=O.O=C(O)C(F)(F)F | {
"ESOL (logS)": -4.773726400000001,
"LogP": 1.6102999999999996,
"Molecular Weight": 499.8770000000002,
"QED": 0.3369458192185589
} | C21H21ClF3N5O4 | ['[8*]C(C)(C)C', '[14*]c1[nH]cnc1/C=c1\\[nH]c(=O)/c(=C/c2cc(Cl)ccc2N)[nH]c1=O', 'O=C(O)C(F)(F)F'] | [['[8*]C(C)(C)C', '[14*]c1[nH]cnc1/C=c1\\[nH]c(=O)/c(=C/c2cc(Cl)ccc2N)[nH]c1=O', ['8', '14']]] |
CC(=O)NCCNC(=O)NC(C)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -6.5643992,
"LogP": 2.2016999999999998,
"Molecular Weight": 317.31100000000004,
"QED": 0.728749076357624
} | C14H18F3N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)... |
CC1(C)CC(OS(C)(=O)=O)=NN1S(C)(=O)=O | {
"ESOL (logS)": -2.4236584,
"LogP": -0.2799999999999998,
"Molecular Weight": 270.332,
"QED": 0.6432920365156859
} | C7H14N2O5S2 | ['CC1(C)CC(OS(C)(=O)=O)=NN1S(C)(=O)=O'] | [] |
CCC(C)NC(=O)C1CC(=O)N(C)C1c1cccnc1 | {
"ESOL (logS)": -5.1980734,
"LogP": 1.5156999999999996,
"Molecular Weight": 275.352,
"QED": 0.9058152022207634
} | C15H21N3O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', ['6', '15']], ['[13*]C1C([15*])CC(=O)N1C', '[16*]c1cccnc1', ['13', '16']]] |
Cc1ccc2nc(CSc3nncc4ccccc34)cc(=O)n2c1 | {
"ESOL (logS)": -5.777509400000001,
"LogP": 3.2384200000000014,
"Molecular Weight": 334.4040000000001,
"QED": 0.5383625614458047
} | C18H14N4OS | ['[14*]c1cc(=O)n2cc(C)ccc2n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nncc2ccccc12'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(=O)n2cc(C)ccc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nncc2ccccc12', ['11', '14']]] |
CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2C1(CCCN1CCOCC1)c1ccccc1 | {
"ESOL (logS)": -9.165946000000005,
"LogP": 3.916400000000003,
"Molecular Weight": 453.97000000000037,
"QED": 0.6632331853835259
} | C25H28ClN3O3 | ['[15*]C1([15*])C(C(C)=O)=NN2c3cc(Cl)ccc3OC[C@H]21', '[4*]CCC[8*]', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCC[8*]', '[15*]C1([15*])C(C(C)=O)=NN2c3cc(Cl)ccc3OC[C@H]21', ['8', '15']], ['[15*]C1([15*])C(C(C)=O)=NN2c3cc(Cl)ccc3OC[C@H]21', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(OCc2c(CO)nnn2-c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -6.924015000000001,
"LogP": 2.955440000000001,
"Molecular Weight": 309.369,
"QED": 0.7869485947948135
} | C18H19N3O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']]] |
CC1(C)N=C(N)N=C(N)N1c1ccc2oc3ccc(N4C(N)=NC(N)=NC4(C)C)cc3c2c1.Cl.Cl | {
"ESOL (logS)": -5.314912200000004,
"LogP": 2.800600000000002,
"Molecular Weight": 519.4410000000004,
"QED": 0.402765312129339
} | C22H28Cl2N10O | ['[5*]N1C(N)=NC(N)=NC1(C)C', '[16*]c1ccc2oc3ccc([16*])cc3c2c1', '[5*]N1C(N)=NC(N)=NC1(C)C', 'Cl', 'Cl'] | [['[5*]N1C(N)=NC(N)=NC1(C)C', '[16*]c1ccc2oc3ccc([16*])cc3c2c1', ['5', '16']], ['[5*]N1C(N)=NC(N)=NC1(C)C', '[16*]c1ccc2oc3ccc([16*])cc3c2c1', ['5', '16']]] |
N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)CCCl)[C@@H](COC(=O)CCCl)O[C@H]12 | {
"ESOL (logS)": -7.3408515,
"LogP": 0.7337699999999996,
"Molecular Weight": 406.2220000000002,
"QED": 0.5248975340702196
} | C15H17Cl2N3O6 | ['[13*][C@H]1O[C@@H]2[C@H](Oc3nc(=N)ccn32)[C@@H]1[15*]', '[3*]O[3*]', '[1*]C(=O)CCCl', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CCCl'] | [['[1*]C(=O)CCCl', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCl', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2[C@H](Oc3nc(=N)ccn32)[C@@H]1[15*]', ['3', '15']], ['[4*]C[8*]', '[13*][C@H]1O[C@@H]2[C@H](Oc3nc(=N)ccn32)[C@@H]1[15*]', ['8', '13']]] |
CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccc(Br)cc3)nc2C1 | {
"ESOL (logS)": -6.671815800000003,
"LogP": 3.861500000000003,
"Molecular Weight": 415.3340000000001,
"QED": 0.8261762318139043
} | C15H15BrN2O3S2 | ['[14*]c1nc2c(s1)C(=O)CC(C)(C)C2', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2c(s1)C(=O)CC(C)(C)C2', ['5', '14']]] |
Cc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2c1 | {
"ESOL (logS)": -4.491555,
"LogP": 2.45392,
"Molecular Weight": 315.4170000000001,
"QED": 0.9259631081959514
} | C18H25N3O2 | ['[9*]n1c(=O)[nH]c2ccc(C)cc21', '[5*]N1CCC([15*])CC1', '[15*]C1CCOCC1'] | [['[5*]N1CCC([15*])CC1', '[15*]C1CCOCC1', ['5', '15']], ['[9*]n1c(=O)[nH]c2ccc(C)cc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CCCCN(CC)C(=O)c1c(C)c(C)nn(C)c1=O | {
"ESOL (logS)": -5.9665976,
"LogP": 1.65934,
"Molecular Weight": 265.35699999999997,
"QED": 0.813279886418695
} | C14H23N3O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1c(C)c(C)nn(C)c1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)c(C)nn(C)c1=O', ['6', '16']]] |
O=C(c1ccoc1)N1CCC2(CC1)CC(OCC1CC1)CO2 | {
"ESOL (logS)": -5.985355800000001,
"LogP": 2.469900000000001,
"Molecular Weight": 305.3740000000001,
"QED": 0.8572858386569454
} | C17H23NO4 | ['[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N1CCC2(CC1)CC([15*])CO2', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC([15*])CO2', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC2(CC1)CC([15*])CO2', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CN(C(=O)N[C@H](c1ccccc1)C1CCC1)C1CCOCC1 | {
"ESOL (logS)": -6.586357600000001,
"LogP": 3.348200000000002,
"Molecular Weight": 302.41800000000006,
"QED": 0.9264628717891562
} | C18H26N2O2 | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CCC1', '[15*]C1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCOCC1', ['5', '15']], ['[4*]C([8*])[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)C(=O)N1CCOCC1 | {
"ESOL (logS)": -1.3312069999999996,
"LogP": 0.8913,
"Molecular Weight": 171.23999999999998,
"QED": 0.5414813842191037
} | C9H17NO2 | ['[1*]C(=O)C(C)(C)C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCOCC1', ['1', '5']]] |
CCCCc1nnc(C(=O)N(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | {
"ESOL (logS)": -12.045440400000004,
"LogP": 4.7927000000000035,
"Molecular Weight": 492.5870000000002,
"QED": 0.31707260370798573
} | C28H28N8O | ['[8*]CCCC', '[9*]n1c([14*])nnc1[14*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])nnc1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14... |
Cc1nc(C)c(C(=O)Nc2nc3c(C)cccc3s2)s1 | {
"ESOL (logS)": -5.2812812000000005,
"LogP": 3.930360000000002,
"Molecular Weight": 303.412,
"QED": 0.7801056013523981
} | C14H13N3OS2 | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(C)cccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(C)cccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']]] |
CC1CCN(C(=O)CCCNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1 | {
"ESOL (logS)": -8.222260000000002,
"LogP": 1.7668000000000004,
"Molecular Weight": 411.48000000000025,
"QED": 0.41379198828137453
} | C18H25N3O6S | ['[5*]N1CCC(C)CC1', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1', ['6', '16']]] |
N[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1 | {
"ESOL (logS)": -7.175599000000002,
"LogP": 3.7406000000000015,
"Molecular Weight": 421.45500000000015,
"QED": 0.5223037322940748
} | C22H21F2N7 | ['[5*]N1CCC[C@H](N)C1', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[14*]c1ccc2cnc([14*])n2n1', '[16*]c1c(F)cccc1F'] | [['[5*]N[5*]', '[14*]c1ccc2cnc([14*])n2n1', ['5', '14']], ['[5*]N1CCC[C@H](N)C1', '[16*]c1ccncc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[14*]c1ccc2cnc([14*])n2n1', '[16*]c1c(F)cccc1F', ['14', '16']]] |
CC(=O)Nc1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1 | {
"ESOL (logS)": -9.795730200000003,
"LogP": 4.110000000000003,
"Molecular Weight": 416.52100000000024,
"QED": 0.6085399616515949
} | C26H28N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CC(=O)c1ccc(NC(=O)CCOCc2ccccc2)cc1 | {
"ESOL (logS)": -8.763392800000002,
"LogP": 3.4346000000000023,
"Molecular Weight": 297.3539999999999,
"QED": 0.6289500317072783
} | C18H19NO3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(NC(=O)C2CCCN(C(N)=O)C2)cc1OCC(F)F | {
"ESOL (logS)": -6.8183352,
"LogP": 2.3681200000000002,
"Molecular Weight": 341.358,
"QED": 0.8621496236326601
} | C16H21F2N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(N)=O', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
COC(=O)NCC(=O)NC(C)Cc1cccc(Cl)c1 | {
"ESOL (logS)": -6.0736226,
"LogP": 1.7431999999999999,
"Molecular Weight": 284.743,
"QED": 0.8654112834547372
} | C13H17ClN2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=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']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCc1ccccc1NC(=O)c1cc2ccccn2n1 | {
"ESOL (logS)": -5.4248292000000005,
"LogP": 3.149000000000001,
"Molecular Weight": 265.316,
"QED": 0.7903877327172276
} | C16H15N3O | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccn2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccn2n1', ['6', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Oc1ccc2c3c(ccc2c1)CCNC3C1CCCO1 | {
"ESOL (logS)": -3.7539888,
"LogP": 2.911200000000001,
"Molecular Weight": 269.34399999999994,
"QED": 0.8361122244184712
} | C17H19NO2 | ['Oc1ccc2c3c(ccc2c1)CCNC3C1CCCO1'] | [] |
O[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 | {
"ESOL (logS)": -9.012175600000003,
"LogP": 4.350900000000003,
"Molecular Weight": 416.95300000000026,
"QED": 0.6492036096170348
} | C22H29ClN4O2 | ['[15*][C@H]1CC[C@@H](O)CC1', '[5*]N[5*]', '[14*]c1cc([16*])c(Cl)cn1', '[14*]c1cccc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@@H](O)CC1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[14*]c1cccc([14*])n1', '[14*]c1cc([16*])c(Cl)cn1', ['14', '16']]] |
COc1ccc(O)c2c1C(Cc1ccccc1O)NCC2 | {
"ESOL (logS)": -4.9647436,
"LogP": 2.5359,
"Molecular Weight": 285.3430000000001,
"QED": 0.8107610932290041
} | C17H19NO3 | ['[3*]OC', '[8*]CC1NCCc2c(O)ccc([16*])c21', '[16*]c1ccccc1O'] | [['[3*]OC', '[8*]CC1NCCc2c(O)ccc([16*])c21', ['3', '16']], ['[8*]CC1NCCc2c(O)ccc([16*])c21', '[16*]c1ccccc1O', ['8', '16']]] |
Cc1ccc(OCC2CCCN(C(=O)c3cnc(C)s3)C2)cc1 | {
"ESOL (logS)": -6.910226800000001,
"LogP": 3.6911400000000025,
"Molecular Weight": 330.45300000000003,
"QED": 0.8584251428636656
} | C18H22N2O2S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cnc(C)s1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)s1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS(=O)(=O)Cc2ccccc2)NS(C)(=O)=O)CSC1(C)C | {
"ESOL (logS)": -15.905627200000001,
"LogP": 1.9125200000000022,
"Molecular Weight": 744.9580000000002,
"QED": 0.1810340655621
} | C35H44N4O8S3 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CSC(C)(C)[C@H]1[13*]', '[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CS(=O)(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N1CSC(C)(C)[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CS(=O)(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*... |
O=C(O)c1cccc(N2C(=O)N/C(=C\c3ccc(O)cc3)C2=O)c1 | {
"ESOL (logS)": -4.9868613999999996,
"LogP": 2.1876999999999995,
"Molecular Weight": 324.29200000000003,
"QED": 0.5924386143178028
} | C17H12N2O5 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[7*]=C1NC(=O)N([10*])C1=O', '[7*]=Cc1ccc(O)cc1'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[7*]=C1NC(=O)N([10*])C1=O', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[7*]=C1NC(=O)N([10*])C1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
Cc1ccc(C(C)NC(=O)c2[nH]nc(C)c2Br)o1 | {
"ESOL (logS)": -5.4754506,
"LogP": 2.8730400000000005,
"Molecular Weight": 312.16700000000003,
"QED": 0.9152526594669507
} | C12H14BrN3O2 | ['[14*]c1ccc(C)o1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]nc(C)c1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]nc(C)c1Br', ['6', '14']], ['[4*]C([8*])C', '[14*]c1ccc(C)o1', ['8', '14']]] |
CC(C)(C)c1oc(C(N)=O)cc1CN1C(=O)CCc2ccccc21 | {
"ESOL (logS)": -5.8075572000000015,
"LogP": 3.155400000000002,
"Molecular Weight": 326.396,
"QED": 0.940993073313238
} | C19H22N2O3 | ['[8*]C(C)(C)C', '[14*]c1cc([16*])c([14*])o1', '[6*]C(N)=O', '[8*]CN1C(=O)CCc2ccccc21'] | [['[6*]C(N)=O', '[14*]c1cc([16*])c([14*])o1', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1cc([16*])c([14*])o1', ['8', '14']], ['[8*]CN1C(=O)CCc2ccccc21', '[14*]c1cc([16*])c([14*])o1', ['8', '16']]] |
O=C(c1nnn(-c2ccc(F)cc2)c1C(F)(F)F)N1CCCC1 | {
"ESOL (logS)": -4.7678238,
"LogP": 2.661200000000001,
"Molecular Weight": 328.2690000000001,
"QED": 0.7965938943729984
} | C14H12F4N4O | ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(F)cc1', '[8*]C(F)(F)F', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[8*]C(F)(F)F', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(-c2csc(N)n2)cc1 | {
"ESOL (logS)": -7.254395400000002,
"LogP": 4.259920000000002,
"Molecular Weight": 349.45900000000006,
"QED": 0.7393423783420877
} | C20H19N3OS | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[14*]c1csc(N)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[14*]c1csc(N)n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc(C)c([16*])c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cc1nc(-c2ccc(NC(=O)Cn3cccnc3=O)cc2)oc1C | {
"ESOL (logS)": -5.7058272,
"LogP": 2.1538399999999998,
"Molecular Weight": 324.34000000000003,
"QED": 0.7939692700404003
} | C17H16N4O3 | ['[14*]c1nc(C)c(C)o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cccnc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cccnc1=O', ['8', '9']], ['[14*]c1nc(C)c(C)o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C[NH2+][C@H](c1ccccc1C)[C@H](C)OC | {
"ESOL (logS)": -4.6691062,
"LogP": 1.26422,
"Molecular Weight": 194.29799999999997,
"QED": 0.7670310875661907
} | C12H20NO+ | ['[5*][NH2+]C', '[4*][C@H]([8*])[C@@H]([4*])C', '[16*]c1ccccc1C', '[3*]OC'] | [['[3*]OC', '[4*][C@H]([8*])[C@@H]([4*])C', ['3', '4']], ['[4*][C@H]([8*])[C@@H]([4*])C', '[5*][NH2+]C', ['4', '5']], ['[4*][C@H]([8*])[C@@H]([4*])C', '[16*]c1ccccc1C', ['8', '16']]] |
CC(C)CCOc1cc(OCCCN)cc(-c2ccc(CCC(N)=O)c(CCC(=O)O)c2)c1 | {
"ESOL (logS)": -15.7257706,
"LogP": 3.941200000000001,
"Molecular Weight": 456.5830000000003,
"QED": 0.34867120412206076
} | C26H36N2O5 | ['[4*]CCC(C)C', '[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[4*]CCCN', '[16*]c1ccc([16*])c([16*])c1', '[8*]CCC(N)=O', '[8*]CCC(=O)O'] | [['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCCN', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[8*]CCC(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CCC(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16'... |
FC(F)CN(Cc1ccccc1-n1cccn1)C1CC1 | {
"ESOL (logS)": -7.755505600000001,
"LogP": 3.1018000000000017,
"Molecular Weight": 277.3180000000001,
"QED": 0.8086964616476209
} | C15H17F2N3 | ['[4*]CC(F)F', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1cccn1', '[15*]C1CC1'] | [['[4*]CC(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
C[C@H]1CN(c2ccccc2NC(=O)C(=O)NC[C@@H](C)O)C[C@@H](C)O1 | {
"ESOL (logS)": -4.8149958,
"LogP": 0.7356999999999999,
"Molecular Weight": 335.40400000000005,
"QED": 0.7060487702398573
} | C17H25N3O4 | ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[C@@H](C)O'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1nc(-c2ccc(-c3ccc(I)cc3)cc2)c(C)s1 | {
"ESOL (logS)": -7.203997600000003,
"LogP": 5.698540000000003,
"Molecular Weight": 391.27700000000004,
"QED": 0.5110754442277169
} | C17H14INS | ['[14*]c1nc(C)sc1C', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(I)cc1'] | [['[14*]c1nc(C)sc1C', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(I)cc1', ['16', '16']]] |
Cc1cc(C(=O)N2CCc3ccccc3C2)c(C)c(F)c1F | {
"ESOL (logS)": -4.763771400000002,
"LogP": 3.780140000000003,
"Molecular Weight": 301.336,
"QED": 0.7847274631846229
} | C18H17F2NO | ['[16*]c1cc(C)c(F)c(F)c1C', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)c(F)c(F)c1C', ['6', '16']]] |
CCNC(=O)c1ccc(C)c(-n2c(C)nc3cccnc32)c1 | {
"ESOL (logS)": -5.3108548,
"LogP": 2.787040000000001,
"Molecular Weight": 294.358,
"QED": 0.8077477782767919
} | C17H18N4O | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[9*]n1c(C)nc2cccnc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[9*]n1c(C)nc2cccnc21', '[16*]c1ccc(C)c([16*])c1', ['9', '16']]] |
C[C@@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12 | {
"ESOL (logS)": -6.094554400000002,
"LogP": 4.446780000000003,
"Molecular Weight": 371.4650000000001,
"QED": 0.7237998634199276
} | C22H17N3OS | ['[15*][C@]1(C)CC2(C#N)c3ccccc3C1c1ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@]1(C)CC2(C#N)c3ccccc3C1c1ccccc12', ['6', '15']]] |
CCCc1nnc(-c2cc3ccccc3n2Cc2ccc(Cl)cc2)o1 | {
"ESOL (logS)": -8.825054400000003,
"LogP": 5.345500000000004,
"Molecular Weight": 351.8370000000001,
"QED": 0.48676757427734685
} | C20H18ClN3O | ['[8*]CCC', '[14*]c1nnc([14*])o1', '[9*]n1c([14*])cc2ccccc21', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[9*]n1c([14*])cc2ccccc21', ['8', '9']], ['[8*]CCC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[9*]n1c([14*])cc2ccccc21', ['14', '14']]] |
CCNC(=O)N1CCN(CCOc2ccccc2)CC1 | {
"ESOL (logS)": -5.885556600000001,
"LogP": 1.4124999999999994,
"Molecular Weight": 277.36800000000005,
"QED": 0.8849119064714576
} | C15H23N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
NS(=O)(=O)CCNC(=O)c1cc(F)ccc1Br | {
"ESOL (logS)": -4.8680807999999995,
"LogP": 0.6065000000000006,
"Molecular Weight": 325.159,
"QED": 0.8497639608444782
} | C9H10BrFN2O3S | ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1Br', ['6', '16']]] |
CCCN(C(=O)c1ocnc1C)C1CCCN(Cc2ccccc2)C1 | {
"ESOL (logS)": -8.337907600000001,
"LogP": 3.4998200000000024,
"Molecular Weight": 341.455,
"QED": 0.8067776527267583
} | C20H27N3O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ocnc1C', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N([5*])[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ocnc1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ncc(CN(C)C(=O)N[C@@H](C)c2oc3ccc(F)cc3c2C)s1 | {
"ESOL (logS)": -8.563054400000002,
"LogP": 4.801820000000005,
"Molecular Weight": 375.4690000000001,
"QED": 0.6966550249295662
} | C19H22FN3O2S | ['[8*]CC', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[14*]c1oc2ccc(F)cc2c1C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*][C@H]([8*])C', '[14*]c1oc2ccc(F)c... |
Cc1ccc(N2CCC3C2CCN3C(=O)c2ccc(C)o2)nn1 | {
"ESOL (logS)": -4.3000118,
"LogP": 2.1798399999999996,
"Molecular Weight": 312.37300000000005,
"QED": 0.8503135353246135
} | C17H20N4O2 | ['[14*]c1ccc(C)nn1', '[5*]N1CCC2C1CCN2[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N1CCC2C1CCN2[5*]', ['1', '5']], ['[5*]N1CCC2C1CCN2[5*]', '[14*]c1ccc(C)nn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']]] |
N#CC(C(=O)CCNC(=O)Cc1ccccc1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -8.3391714,
"LogP": 2.48818,
"Molecular Weight": 346.39000000000004,
"QED": 0.6864195700583088
} | C20H18N4O2 | ['[4*]CCC(=O)C([8*])C#N', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=O)C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(=O)C([8*])C#N', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1ncn(Cc2nc(-c3ccccc3Cl)oc2C)n1 | {
"ESOL (logS)": -6.3497042000000015,
"LogP": 3.1458200000000014,
"Molecular Weight": 316.7480000000001,
"QED": 0.6912042628828946
} | C15H13ClN4O2 | ['[6*]C(C)=O', '[9*]n1cnc([14*])n1', '[8*]C[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1Cl'] | [['[6*]C(C)=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CCN[C@]1(C#N)CC[C@@H]([NH+](CCC(C)C)C2CCCC2)C1 | {
"ESOL (logS)": -8.0086036,
"LogP": 2.2843799999999996,
"Molecular Weight": 292.49100000000004,
"QED": 0.7556242684696943
} | C18H34N3+ | ['[4*]CC', '[5*]N[5*]', '[15*][C@@H]1CC[C@]([15*])(C#N)C1', '[5*][NH+]([5*])[5*]', '[4*]CCC(C)C', '[15*]C1CCCC1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[15*][C@@H]1CC[C@]([15*])(C#N)C1', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(C)C', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*][NH+]([5*])[5*]', '[15*][C@@H]1CC[C@]([15*])(C#N)C1', ['5', '15']], ['[5*][NH+]([5*])[5*]', '[15*]C1CCCC1', ['5', '15']]] |
CCOc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OC(=O)c1ccco1 | {
"ESOL (logS)": -8.502274100000001,
"LogP": 2.908870000000001,
"Molecular Weight": 502.53000000000026,
"QED": 0.35690405878922554
} | C21H18N4O7S2 | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1C(=N)N2N=C(S(=O)(=O)CC)SC2=NC1=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1C(=N)N2N=C(S(=O)(=O)CC)SC2=NC... |
O=C(NCCCOCC1CCCO1)c1cc(=O)c2ccccc2o1 | {
"ESOL (logS)": -8.0068366,
"LogP": 2.1084999999999994,
"Molecular Weight": 331.368,
"QED": 0.7863478274073789
} | C18H21NO5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cn1c(=O)oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc21 | {
"ESOL (logS)": -5.218505800000001,
"LogP": 3.4026000000000014,
"Molecular Weight": 336.269,
"QED": 0.7799704810591663
} | C16H11F3N2O3 | ['[16*]c1ccc2oc(=O)n(C)c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(=O)n(C)c2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C)cc1C | {
"ESOL (logS)": -7.562994000000002,
"LogP": 3.470640000000002,
"Molecular Weight": 349.43400000000014,
"QED": 0.6597213438886376
} | C21H23N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CCCN(CC1CC1)C(=O)[C@@H](CCCNC(=N)N)n1cc(COc2ccccc2-c2ccccc2OCCC(C)C)nn1.Cl | {
"ESOL (logS)": -20.051700300000004,
"LogP": 5.823770000000006,
"Molecular Weight": 626.2460000000001,
"QED": 0.09213376747577243
} | C33H48ClN7O3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C(=O)[C@H]([8*])CCC[4*]', '[5*]NC(=N)N', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCC(C)C', 'Cl'] | [['[1*]C(=O)[C@H]([8*])CCC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*... |
COc1cccc(C(=O)NCCNc2ccc(-n3cccn3)nn2)c1 | {
"ESOL (logS)": -7.476964199999999,
"LogP": 1.5128,
"Molecular Weight": 338.371,
"QED": 0.6343915912928593
} | C17H18N6O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ccc([14*])nn1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cccn1', '[14*]c1ccc([14*])nn... |
COc1cc(OC)c(CN2CCN(c3cccs3)CC2)c(OC)c1 | {
"ESOL (logS)": -7.995044600000002,
"LogP": 3.0961000000000016,
"Molecular Weight": 348.46800000000013,
"QED": 0.801313597827461
} | C18H24N2O3S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1cccs1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cccs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc([16... |
CCOC(CC)C(=O)Oc1cccc(-n2cccn2)c1 | {
"ESOL (logS)": -7.284248,
"LogP": 2.5928000000000004,
"Molecular Weight": 274.32000000000005,
"QED": 0.5998925469679529
} | C15H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[1*]C(=O)C([4*])CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCc1ccc(CC(C#N)C(=O)NCC(C)C)cc1 | {
"ESOL (logS)": -7.3870553999999995,
"LogP": 2.7034800000000008,
"Molecular Weight": 258.36499999999995,
"QED": 0.8525921922029801
} | C16H22N2O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C(C#N)C[8*]', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C(C#N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C(C#N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(CC1CCCCO1)C(=O)c1ccc(OCC(F)F)nc1 | {
"ESOL (logS)": -7.4558164,
"LogP": 2.3666,
"Molecular Weight": 314.332,
"QED": 0.8087279293698133
} | C15H20F2N2O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCCO1', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['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*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CC(F)(F)CN1CCOCC1 | {
"ESOL (logS)": -10.332131200000005,
"LogP": 5.332620000000006,
"Molecular Weight": 487.5130000000003,
"QED": 0.5604581238330618
} | C24H30F5N3O2 | ['[9*]n1c([14*])cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]C(C)(C)C', '[4*]CC(F)(F)C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc([16*])c1C', ['6', '16']], ['[4*]CC(F)(F)C[8*]', '[9*]n1c([14*])cc([16*])c1C', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1c([14*])cc([16*])c1C'... |
O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1C1CC1 | {
"ESOL (logS)": -6.768393600000001,
"LogP": 2.1432,
"Molecular Weight": 377.4480000000002,
"QED": 0.6783334238988866
} | C21H23N5O2 | ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[8*]CC[8*]', '[16*]c1ccccc1', '[5*]N1CCOCC1', '[15*]C1CC1'] | [['[5*]N1CCOCC1', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['5', '14']], ['[8*]CC[8*]', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[15*]C1CC1', ['9', '15']]] |
CS(=O)(=S)OCCS(=O)(=O)O | {
"ESOL (logS)": -3.2544136000000004,
"LogP": -0.8180999999999996,
"Molecular Weight": 220.293,
"QED": 0.6235736266148907
} | C3H8O5S3 | ['[3*]OS(C)(=O)=S', '[4*]CCS(=O)(=O)O'] | [['[3*]OS(C)(=O)=S', '[4*]CCS(=O)(=O)O', ['3', '4']]] |
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1 | {
"ESOL (logS)": -14.3923564,
"LogP": 2.670000000000001,
"Molecular Weight": 662.6220000000003,
"QED": 0.20018854687866014
} | C30H33F3N6O8 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC(=O)N(CC(=O)O)NC(=O)[C@@H]([4*])C', '[3*]O[3*]', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[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(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)N(CC(=O)O)NC(=O)[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])cc1[14*]', ['3', '14']], ['[1*]C(=... |
O=C1CC(c2ccccc2)Cc2nc(N3CCOCC3)sc21 | {
"ESOL (logS)": -4.761554,
"LogP": 2.892400000000001,
"Molecular Weight": 314.41,
"QED": 0.8546456442992122
} | C17H18N2O2S | ['[14*]c1nc2c(s1)C(=O)CC([15*])C2', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nc2c(s1)C(=O)CC([15*])C2', ['5', '14']], ['[14*]c1nc2c(s1)C(=O)CC([15*])C2', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(NC(=O)COc2ccccc2F)cc1 | {
"ESOL (logS)": -6.195056600000001,
"LogP": 3.151620000000001,
"Molecular Weight": 259.28000000000003,
"QED": 0.9155512434399602
} | C15H14FNO2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
CC(C)c1cccc(NC(=O)Cn2cnc(C3CCC3)cc2=O)c1 | {
"ESOL (logS)": -7.289481400000001,
"LogP": 3.2729000000000017,
"Molecular Weight": 325.41200000000003,
"QED": 0.9173752993672422
} | C19H23N3O2 | ['[8*]C(C)C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', ['14', '15']]] |
COCc1ccccc1NCc1cc(=O)oc2cc3c(cc12)CCC3 | {
"ESOL (logS)": -7.834824600000002,
"LogP": 4.040200000000002,
"Molecular Weight": 335.40300000000013,
"QED": 0.7150677945354579
} | C21H21NO3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(=O)oc2cc3c(cc12)CCC3'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2cc3c(cc12)CCC3', ['8', '16']]] |
CC(=O)Nc1ccc(C=Cc2nc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -5.8411984,
"LogP": 3.6917000000000018,
"Molecular Weight": 277.327,
"QED": 0.7666962173627883
} | C17H15N3O | ['[1*]C(C)=O', '[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1nc2ccccc2[nH]1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1nc2ccccc2[nH]1', ['7', '7']]] |
N#CC(NC(=O)c1csc2c1CCCC2)c1ccccc1F | {
"ESOL (logS)": -6.1144154,
"LogP": 3.7606800000000025,
"Molecular Weight": 314.38499999999993,
"QED": 0.9375359193852328
} | C17H15FN2OS | ['[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc2c1CCCC2', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1csc2c1CCCC2', ['6', '16']], ['[4*]C([8*])C#N', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cc(C(C)(C)C)cc(C)c2C)cc1 | {
"ESOL (logS)": -9.760094600000006,
"LogP": 5.962460000000005,
"Molecular Weight": 450.60400000000027,
"QED": 0.503331704800799
} | C26H30N2O3S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', ['... |
CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -34.825543399999994,
"LogP": -3.7110000000000074,
"Molecular Weight": 1347.6570000000004,
"QED": 0.017272661617000966
} | C63H98N18O13S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=... | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]... |
Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c(C)c1 | {
"ESOL (logS)": -6.537898200000002,
"LogP": 4.271460000000003,
"Molecular Weight": 341.4320000000001,
"QED": 0.6991651213003478
} | C19H19NO3S | ['[12*]S(=O)(=O)c1c(C)cc(C)cc1C', '[5*]N[5*]', '[16*]c1ccc(O)c2ccccc12'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(O)c2ccccc12', ['5', '16']]] |
Cc1ccc(CNC(=O)NCC(=O)NCc2ccccc2Cl)cc1 | {
"ESOL (logS)": -7.8354786,
"LogP": 2.7640200000000004,
"Molecular Weight": 345.83000000000004,
"QED": 0.7530625073078832
} | C18H20ClN3O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]C[8*]',... |
COc1ccc(/C=C/C(=O)c2c(O)c3ccccc3[nH]c2=O)cc1 | {
"ESOL (logS)": -6.3734504,
"LogP": 3.1384000000000007,
"Molecular Weight": 321.332,
"QED": 0.5713590772900281
} | C19H15NO4 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[16*]c1c(O)c2ccccc2[nH]c1=O'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1c(O)c2ccccc2[nH]c1=O', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2[nH]nc3c2CCCC3)C1 | {
"ESOL (logS)": -6.699363600000002,
"LogP": 3.985420000000002,
"Molecular Weight": 385.8950000000002,
"QED": 0.812269439143699
} | C21H24ClN3O2 | ['[16*]c1ccc(Cl)cc1C', '[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1[nH]nc2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]nc2c1CCCC2', ['6', '14']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1C', ['6', '16']]] |
O=C1C=CC(O)(c2nc3ccccc3s2)C=C1 | {
"ESOL (logS)": -3.131149400000001,
"LogP": 2.1790000000000003,
"Molecular Weight": 243.28700000000003,
"QED": 0.8347894115533829
} | C13H9NO2S | ['[15*]C1(O)C=CC(=O)C=C1', '[14*]c1nc2ccccc2s1'] | [['[14*]c1nc2ccccc2s1', '[15*]C1(O)C=CC(=O)C=C1', ['14', '15']]] |
O=C(Nc1cccc2cnccc12)OCc1ccc(Br)cc1 | {
"ESOL (logS)": -7.0006634000000005,
"LogP": 4.746000000000002,
"Molecular Weight": 357.207,
"QED": 0.736285248559234
} | C17H13BrN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2cnccc12', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CCS(=O)(=O)N(CCO)c1ccccc1C(C)(C)C | {
"ESOL (logS)": -6.389010800000001,
"LogP": 2.1325000000000003,
"Molecular Weight": 285.40900000000005,
"QED": 0.9013885716380184
} | C14H23NO3S | ['[12*]S(=O)(=O)CC', '[5*]N([5*])[5*]', '[4*]CCO', '[16*]c1ccccc1[16*]', '[8*]C(C)(C)C'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(c1ccoc1)N1CCCC1c1nc(-c2ccc(F)cc2F)no1 | {
"ESOL (logS)": -6.129504000000001,
"LogP": 3.5851000000000024,
"Molecular Weight": 345.305,
"QED": 0.7253325591853954
} | C17H13F2N3O3 | ['[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1F', ['14', '16']]] |
CN(C)C(S)=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 | {
"ESOL (logS)": -5.300608000000001,
"LogP": 2.3401000000000005,
"Molecular Weight": 327.47500000000014,
"QED": 0.5265979770005046
} | C14H21N3O2S2 | ['[12*]S(=O)(=O)c1ccc(N=C(S)N(C)C)cc1', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc(N=C(S)N(C)C)cc1', ['5', '12']]] |
Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(Br)c2)n1 | {
"ESOL (logS)": -7.080675600000001,
"LogP": 5.242220000000003,
"Molecular Weight": 460.33500000000004,
"QED": 0.444482646635608
} | C23H18BrN5O | ['[9*]n1ccc(C)n1', '[16*]c1ccc([16*])c(Br)c1', '[1*]C([6*])=O', '[5*]N1Cc2cccnc2Nc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1Cc2cccnc2Nc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Br)c1', ['6', '16']], ['[9*]n1ccc(C)n1', '[16*]c1ccc([16*])c(Br)c1', ['9', '16']]] |
Cc1cc(C)cc(CCNS(=O)(=O)c2ccc(C(N)=O)cc2)c1 | {
"ESOL (logS)": -7.2227391999999995,
"LogP": 1.92334,
"Molecular Weight": 332.42500000000007,
"QED": 0.8467466026652303
} | C17H20N2O3S | ['[16*]c1cc(C)cc(C)c1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cc(C)cc(C)c1', ['8', '16']]] |
Cc1ccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1 | {
"ESOL (logS)": -5.724523600000001,
"LogP": 3.266160000000002,
"Molecular Weight": 312.39400000000006,
"QED": 0.6975108615018208
} | C17H16N2O2S | ['[16*]c1ccc(C)cc1', '[6*]C(=O)C[8*]', '[9*]n1cnc2sc(C)c(C)c2c1=O'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2sc(C)c(C)c2c1=O', ['8', '9']]] |
O=C(Nc1cc(Nc2ccc3nnnn3n2)ccc1F)C1CC1 | {
"ESOL (logS)": -5.2512502,
"LogP": 1.7504999999999997,
"Molecular Weight": 313.2960000000001,
"QED": 0.7614077083598657
} | C14H12FN7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[14*]c1ccc2nnnn2n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
N#Cc1cccnc1NCC1CN2CCCCC2CO1 | {
"ESOL (logS)": -4.3722248,
"LogP": 1.61848,
"Molecular Weight": 272.352,
"QED": 0.905668635455076
} | C15H20N4O | ['[14*]c1ncccc1C#N', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']]] |
COc1cccc(NC(=O)c2nc3nc(C)cc([O-])n3n2)c1 | {
"ESOL (logS)": -3.8646969999999996,
"LogP": 0.7672199999999996,
"Molecular Weight": 298.282,
"QED": 0.7653758834816803
} | C14H12N5O3- | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2nc(C)cc([O-])n2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc([O-])n2n1', ['6', '14']]] |
Cc1cc(C)cc(CCNC(=O)CCCN2CCOC2=O)c1 | {
"ESOL (logS)": -8.0257782,
"LogP": 2.19454,
"Molecular Weight": 304.39,
"QED": 0.8398578854880293
} | C17H24N2O3 | ['[16*]c1cc(C)cc(C)c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[10*]N1CCOC1=O'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[4*]CC[8*]', '[16*]c1cc(C)cc(C)c1', ['8', '16']]] |
COc1ccc(C)nc1NC(=O)c1cccc(-c2ccoc2)c1 | {
"ESOL (logS)": -6.845569000000001,
"LogP": 3.9109200000000017,
"Molecular Weight": 308.33700000000005,
"QED": 0.7933426063481226
} | C18H16N2O3 | ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)ccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccoc1', ['16', '16']]] |
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