smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C[C@H](N[C@H]1CC[C@H]([NH+](C)C)C1)c1ccc(F)cc1OC(F)F | {
"ESOL (logS)": -7.334003999999999,
"LogP": 2.1433,
"Molecular Weight": 317.375,
"QED": 0.8405750012791641
} | C16H24F3N2O+ | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', '[5*][NH+](C)C', '[16*]c1ccc(F)cc1[16*]', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', ['5', '15']], ['[5*][NH+](C)C', '[15*][C@H]1CC[C@H]([15*])C1', ['5', '15']], ['[4*][C@H]([8*])C', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5ccc(CN6CCC(N(C)C)C6)c(C(F)(F)F)c5)ccc3C)C4)cn2)CC1 | {
"ESOL (logS)": -14.093008800000003,
"LogP": 5.575520000000006,
"Molecular Weight": 785.876,
"QED": 0.22194339392868664
} | C40H46F3N11O3 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[10*]N1Cc2cnc([14*])nc2N(C)C1=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[5*]N(C)C', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[10*]N1Cc2cnc([14*])nc2N(C)C1=O', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ... |
CC1c2c[nH]nc2-c2c(F)cccc2N1S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.006166600000002,
"LogP": 4.139100000000003,
"Molecular Weight": 377.8280000000001,
"QED": 0.7294810357230874
} | C17H13ClFN3O2S | ['[5*]N1c2cccc(F)c2-c2n[nH]cc2C1C', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[5*]N1c2cccc(F)c2-c2n[nH]cc2C1C', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']]] |
CCOc1ccc(-c2cc(=O)[nH]c(CC)n2)cc1N | {
"ESOL (logS)": -5.2592418,
"LogP": 1.9801999999999997,
"Molecular Weight": 259.30899999999997,
"QED": 0.8225602638016398
} | C14H17N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', '[14*]c1cc(=O)[nH]c([14*])n1', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[8*]CC', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[14*]c1cc(=O)[nH]c([14*])n1', '[16*]c1ccc([16*])c(N)c1', ['14', '16']]] |
Cc1nc(C(NC(=O)Cc2cccc(F)c2F)c2ccccc2)n[nH]1 | {
"ESOL (logS)": -7.121524400000001,
"LogP": 2.839620000000001,
"Molecular Weight": 342.349,
"QED": 0.7489566893525897
} | C18H16F2N4O | ['[14*]c1n[nH]c(C)n1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1n[nH]c(C)n1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
CCCC(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1 | {
"ESOL (logS)": -8.118046800000002,
"LogP": 4.420880000000004,
"Molecular Weight": 342.40200000000004,
"QED": 0.7441658498305214
} | C21H18N4O | ['[1*]C(=O)CCC', '[5*]N[5*]', '[14*]c1nc([14*])c(C#N)c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C#N)c([14*])n1', ['5', '14']], ['[14*]c1nc([14*])c(C#N)c([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc([14*])c(C#N)c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C(=O)N2CCOC(C)(C)C2)c(C)n1Cc1ccccn1 | {
"ESOL (logS)": -5.5895748,
"LogP": 2.799240000000001,
"Molecular Weight": 327.428,
"QED": 0.8707784525056621
} | C19H25N3O2 | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCOC(C)(C)C1', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
C=C(C)C[N+](C)(C)c1cccc(OC)c1 | {
"ESOL (logS)": -5.801181800000001,
"LogP": 2.8382000000000014,
"Molecular Weight": 206.30899999999997,
"QED": 0.543489716897497
} | C13H20NO+ | ['[4*]CC(=C)C', '[5*][N+]([5*])(C)C', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(=C)C', '[5*][N+]([5*])(C)C', ['4', '5']], ['[5*][N+]([5*])(C)C', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CN(C1CCc2ccccc21)S(=O)(=O)c1cccs1 | {
"ESOL (logS)": -5.606503600000001,
"LogP": 3.0561000000000016,
"Molecular Weight": 293.413,
"QED": 0.8719545568830824
} | C14H15NO2S2 | ['[5*]N(C)C1CCc2ccccc21', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N(C)C1CCc2ccccc21', '[12*]S(=O)(=O)c1cccs1', ['5', '12']]] |
Cc1nc(SCC(=O)NCc2ccco2)nc(C)c1C | {
"ESOL (logS)": -6.464648,
"LogP": 2.40336,
"Molecular Weight": 291.37600000000003,
"QED": 0.6765199598556741
} | C14H17N3O2S | ['[14*]c1nc(C)c(C)c(C)n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)c(C)c(C)n1', ['11', '14']]] |
CC(=O)N[C@@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C | {
"ESOL (logS)": -8.931550200000007,
"LogP": 7.464200000000009,
"Molecular Weight": 511.7910000000004,
"QED": 0.30905702813970537
} | C33H53NO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1([15*])C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1([15*])C', ['3', '15']], ['[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]... |
Nc1ccc2nc(S)sc2c1 | {
"ESOL (logS)": -1.9394286,
"LogP": 2.1672000000000002,
"Molecular Weight": 182.273,
"QED": 0.483867491222456
} | C7H6N2S2 | ['Nc1ccc2nc(S)sc2c1'] | [] |
CN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccccc1 | {
"ESOL (logS)": -7.800178200000002,
"LogP": 3.881300000000002,
"Molecular Weight": 465.3160000000001,
"QED": 0.697824889804396
} | C18H16IN3O2S | ['[13*][C@@H]1S/C(=N\\c2ccccc2)N(C)C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(I)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(I)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1S/C(=N\\c2ccccc2)N(C)C1=O', ['8', '13']]] |
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CSCCC3... | {
"ESOL (logS)": -31.007368700000068,
"LogP": -7.409549999999906,
"Molecular Weight": 2100.546000000001,
"QED": 0.014607321545730372
} | C90H142N34O19S3 | ['[8*]CC(C)C', '[13*][C@@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H](CSCCC3=O)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H](C)C(=O)N[C@@H]([13*])C(=O)N1', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '... | [['[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]'... |
COCC(O)CN(C)C(=O)Nc1ccccc1-n1cccn1 | {
"ESOL (logS)": -6.551248999999999,
"LogP": 1.3433000000000002,
"Molecular Weight": 304.35,
"QED": 0.8438967447133578
} | C15H20N4O3 | ['[3*]OC', '[4*]CC(O)C[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CN(CCC#N)C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2 | {
"ESOL (logS)": -5.5713750000000015,
"LogP": 2.688080000000001,
"Molecular Weight": 346.4330000000001,
"QED": 0.8558438572455559
} | C16H14N2O3S2 | ['[5*]N([5*])C', '[4*]CCC#N', '[1*]C([6*])=O', '[14*]c1cc2c(s1)-c1ccccc1S(=O)(=O)C2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)-c1ccccc1S(=O)(=O)C2', ['6', '14']]] |
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(O)cc1 | {
"ESOL (logS)": -6.817312200000002,
"LogP": 2.773500000000001,
"Molecular Weight": 289.356,
"QED": 0.8610626686413005
} | C15H15NO3S | ['[4*]CC=C', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc(O)cc1'] | [['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(O)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cn1cnc(S(=O)(=O)NCC(=O)Nc2cccc3c2CCCC3)c1 | {
"ESOL (logS)": -6.004270600000002,
"LogP": 1.2158999999999998,
"Molecular Weight": 348.4280000000002,
"QED": 0.8494439109935599
} | C16H20N4O3S | ['[12*]S(=O)(=O)c1cn(C)cn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc2c1CCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc2c1CCCC2', ['5', '16']]] |
O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1cccs1 | {
"ESOL (logS)": -7.835336799999999,
"LogP": 4.859600000000001,
"Molecular Weight": 382.22400000000005,
"QED": 0.5623674220383897
} | C16H9Cl2NO4S | ['[7*]=C(C(=O)O)c1cccs1', '[7*]=Cc1c([14*])[nH]c2cc(Cl)cc(Cl)c12', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[7*]=Cc1c([14*])[nH]c2cc(Cl)cc(Cl)c12', ['6', '14']], ['[7*]=C(C(=O)O)c1cccs1', '[7*]=Cc1c([14*])[nH]c2cc(Cl)cc(Cl)c12', ['7', '7']]] |
CC(=O)N1CCCC(c2cnc(N3CCOCC3)cn2)C1 | {
"ESOL (logS)": -3.4449083999999996,
"LogP": 1.0391,
"Molecular Weight": 290.367,
"QED": 0.814290376072054
} | C15H22N4O2 | ['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', '[14*]c1cnc([14*])cn1', '[5*]N1CCOCC1'] | [['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1cnc([14*])cn1', ['5', '14']], ['[14*]c1cnc([14*])cn1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CC(C)CC(NCC1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O | {
"ESOL (logS)": -10.097810200000001,
"LogP": 1.3934000000000013,
"Molecular Weight": 404.5110000000001,
"QED": 0.5453414771321867
} | C21H32N4O4 | ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5'... |
O=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1cnccn1 | {
"ESOL (logS)": -5.353777000000001,
"LogP": 1.8417999999999999,
"Molecular Weight": 299.26500000000004,
"QED": 0.7896987820226102
} | C14H10FN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(Cc1ccccc1)N/N=C/c1ccccn1 | {
"ESOL (logS)": -5.1373956,
"LogP": 1.7743999999999998,
"Molecular Weight": 239.278,
"QED": 0.6527481886517091
} | C14H13N3O | ['[8*]CC(=O)N/N=C/c1ccccn1', '[16*]c1ccccc1'] | [['[8*]CC(=O)N/N=C/c1ccccn1', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)c1ccsc1 | {
"ESOL (logS)": -4.5226164,
"LogP": 1.8477000000000001,
"Molecular Weight": 273.317,
"QED": 0.6806908368003288
} | C13H11N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['8', '16']]] |
c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CCCN2CCCC[C@H]12 | {
"ESOL (logS)": -6.794186200000004,
"LogP": 5.553800000000006,
"Molecular Weight": 350.5310000000002,
"QED": 0.7005620285689224
} | C22H26N2S | ['[5*]N1c2ccccc2Sc2ccccc21', '[4*]C[8*]', '[15*][C@@H]1CCCN2CCCC[C@H]12'] | [['[4*]C[8*]', '[5*]N1c2ccccc2Sc2ccccc21', ['4', '5']], ['[4*]C[8*]', '[15*][C@@H]1CCCN2CCCC[C@H]12', ['8', '15']]] |
Cc1ccc(C(=O)N/N=C/c2nc3ccccc3n2C)cc1 | {
"ESOL (logS)": -5.209261000000001,
"LogP": 2.645620000000001,
"Molecular Weight": 292.34200000000004,
"QED": 0.5957032092001141
} | C17H16N4O | ['[16*]c1ccc(C)cc1', '[6*]C(=O)N/N=C/c1nc2ccccc2n1C'] | [['[6*]C(=O)N/N=C/c1nc2ccccc2n1C', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CCCCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 | {
"ESOL (logS)": -7.039861600000001,
"LogP": 2.781600000000001,
"Molecular Weight": 324.42800000000005,
"QED": 0.8484396154412782
} | C19H24N4O | ['[8*]CCCC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(C)(C)NC(=O)CN1CCN(C(=O)c2ccc(C)cc2)CC1 | {
"ESOL (logS)": -6.6273526,
"LogP": 2.0576199999999996,
"Molecular Weight": 331.4600000000001,
"QED": 0.8984182269148947
} | C19H29N3O2 | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CC(=O)N1CCC(C(=O)N2CCC(Oc3cnccn3)CC2)CC1 | {
"ESOL (logS)": -4.4869918,
"LogP": 1.1048999999999993,
"Molecular Weight": 332.40400000000017,
"QED": 0.8285457900647669
} | C17H24N4O3 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1cnc(C(=O)N(Cc2cccs2)c2ccc(F)cc2F)cn1 | {
"ESOL (logS)": -7.179502400000001,
"LogP": 3.971720000000002,
"Molecular Weight": 345.3740000000001,
"QED": 0.7186513444831648
} | C17H13F2N3OS | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C1NC2=C(C(=O)N(Cc3cccs3)C2)C(c2ccc(F)cc2)N1 | {
"ESOL (logS)": -5.4576626,
"LogP": 2.5376000000000003,
"Molecular Weight": 343.38300000000004,
"QED": 0.8996375371241466
} | C17H14FN3O2S | ['[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[8*]C[8*]', '[14*]c1cccs1', '[16*]c1ccc(F)cc1'] | [['[8*]C[8*]', '[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', ['8', '10']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[16*]c1ccc(F)cc1', ['13', '16']]] |
O=C(C1CCCO1)N1CCC2(CC1)CC(Oc1ccccc1)CO2 | {
"ESOL (logS)": -5.359289400000001,
"LogP": 2.3945000000000007,
"Molecular Weight": 331.41200000000003,
"QED": 0.8532395407993748
} | C19H25NO4 | ['[1*]C([6*])=O', '[13*]C1CCCO1', '[5*]N1CCC2(CC1)CC([15*])CO2', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC([15*])CO2', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC2(CC1)CC([15*])CO2', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
CCc1ccccc1NC(=O)CN(C)C(=O)Cc1cccs1 | {
"ESOL (logS)": -7.8364042000000005,
"LogP": 2.9501000000000017,
"Molecular Weight": 316.42599999999993,
"QED": 0.8905499277090948
} | C17H20N2O2S | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CN(C)CCCNCCCc1ccc(C(C)(C)C)cc1 | {
"ESOL (logS)": -9.4546416,
"LogP": 3.458000000000002,
"Molecular Weight": 276.46799999999996,
"QED": 0.7315784863433904
} | C18H32N2 | ['[5*]N(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(NC(=O)N2CCc3c(C)ncnc3C2)cc1 | {
"ESOL (logS)": -4.3415517999999995,
"LogP": 2.38382,
"Molecular Weight": 298.346,
"QED": 0.9240759113917857
} | C16H18N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2c(C)ncnc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2c(C)ncnc2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"ESOL (logS)": -9.994250600000003,
"LogP": 2.5031,
"Molecular Weight": 535.0480000000003,
"QED": 0.33421677809001
} | C28H31ClN6O3 | ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[16*]c1ccc([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['8', '14']], ['[14*]c1ncnc(... |
Cc1csc(C(=O)Nc2ccc(CC(=O)NC(C)(C)CO)cc2)c1 | {
"ESOL (logS)": -7.691207,
"LogP": 2.7384200000000005,
"Molecular Weight": 346.4520000000001,
"QED": 0.7524363444160017
} | C18H22N2O3S | ['[14*]c1cc(C)cs1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)(C)CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)cs1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -6.792003400000002,
"LogP": 3.3727000000000027,
"Molecular Weight": 322.4520000000001,
"QED": 0.8614625716294656
} | C21H26N2O | ['[5*]N1CCCN(C)CC1', '[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])[8*]', '[5*]N1CCCN(C)CC1', ['1', '5']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nc1cc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)cc(F)c1F | {
"ESOL (logS)": -5.201747200000002,
"LogP": 3.275800000000001,
"Molecular Weight": 378.38600000000014,
"QED": 0.5220759924756899
} | C20H16F2N6 | ['[16*]c1cc(N)c(F)c(F)c1', '[9*]n1nc([14*])c2c(N)ncnc21', '[15*]C1Cc2ccccc2C1'] | [['[9*]n1nc([14*])c2c(N)ncnc21', '[15*]C1Cc2ccccc2C1', ['9', '15']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1cc(N)c(F)c(F)c1', ['14', '16']]] |
CCCc1ccccc1NC(=O)CNC(=O)c1ccsc1 | {
"ESOL (logS)": -7.7584067999999995,
"LogP": 3.0691000000000006,
"Molecular Weight": 302.39899999999994,
"QED": 0.8613023244693645
} | C16H18N2O2S | ['[8*]CCC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[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*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[8*]CCC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cc(C)cc(OCCNC(=O)C(C)NC(=O)c2ccco2)c1 | {
"ESOL (logS)": -8.064643,
"LogP": 2.2099399999999996,
"Molecular Weight": 330.38400000000007,
"QED": 0.7628634320989394
} | C18H22N2O4 | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]... |
CCCCCCCCCC(C)(C)CC(=O)N[C@H]1CCCCNC1=O | {
"ESOL (logS)": -12.541752200000003,
"LogP": 4.328300000000002,
"Molecular Weight": 338.5360000000001,
"QED": 0.5509513497577929
} | C20H38N2O2 | ['[1*]C(=O)CC(C)(C)CCCCCCCCC', '[5*]N[5*]', '[15*][C@H]1CCCCNC1=O'] | [['[1*]C(=O)CC(C)(C)CCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CCCCNC1=O', ['5', '15']]] |
Cc1csc(C#C[C@]23C=C(C#N)C(=O)C=C2[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC3)n1 | {
"ESOL (logS)": -4.755598200000003,
"LogP": 4.223680000000003,
"Molecular Weight": 427.5290000000002,
"QED": 0.5777677300664765
} | C25H21N3O2S | ['Cc1csc(C#C[C@]23C=C(C#N)C(=O)C=C2[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC3)n1'] | [] |
COc1ccc(SCCCC(=O)Nc2onc3c2CCC3)cc1 | {
"ESOL (logS)": -9.005262000000002,
"LogP": 3.682900000000002,
"Molecular Weight": 332.4250000000001,
"QED": 0.6187494363826263
} | C17H20N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[14*]c1onc2c1CCC2'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1onc2c1CCC2', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1 | {
"ESOL (logS)": -6.856468600000002,
"LogP": 3.213000000000001,
"Molecular Weight": 402.3030000000001,
"QED": 0.7676740256790499
} | C16H17Cl2N3O3S | ['[12*]S(=O)(=O)c1cc(N)ccc1[16*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(N)ccc1[16*]', ['5', '12']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc(N)ccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']]] |
Cc1csc([C@@H](C)NS(=O)(=O)c2ccc(Cl)s2)n1 | {
"ESOL (logS)": -6.425486400000001,
"LogP": 3.2059200000000017,
"Molecular Weight": 322.864,
"QED": 0.9399399630278038
} | C10H11ClN2O2S3 | ['[14*]c1nc(C)cs1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1'] | [['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1', ['5', '12']], ['[4*][C@@H]([8*])C', '[14*]c1nc(C)cs1', ['8', '14']]] |
CC(C)OCc1cccc(CNC(=O)c2cnccn2)c1 | {
"ESOL (logS)": -7.188059399999999,
"LogP": 2.3316,
"Molecular Weight": 285.347,
"QED": 0.8844308767984352
} | C16H19N3O2 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(C)=O | {
"ESOL (logS)": -8.963532800000003,
"LogP": 2.608220000000001,
"Molecular Weight": 445.5410000000002,
"QED": 0.6816955284665883
} | C22H27N3O5S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[5*]N1c2ccc(S([12*])(=O)=O)cc2CC1C', '[1*]C(C)=O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1c2ccc(S([12*])(=O)=O)cc2CC1C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1c2ccc(S([12*])(=O)=O)cc2CC1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', ... |
CCOCCSc1nnc(-c2ccncc2)n1-c1ccccc1C | {
"ESOL (logS)": -9.107584000000003,
"LogP": 3.766320000000003,
"Molecular Weight": 340.4520000000001,
"QED": 0.48399795830980646
} | C18H20N4OS | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', '[16*]c1ccccc1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
Cc1ccc(/C=C2\CSCC3C2=NN(CCCN2CCN(C)CC2)C3c2ccc(C)cc2)cc1.O=C(O)/C=C\C(=O)O | {
"ESOL (logS)": -11.860483200000004,
"LogP": 4.812040000000004,
"Molecular Weight": 590.7900000000004,
"QED": 0.42313417390864994
} | C33H42N4O4S | ['[7*]=Cc1ccc(C)cc1', '[4*]CCCN1N=C2C(=[7*])CSCC2C1[13*]', '[5*]N1CCN(C)CC1', '[16*]c1ccc(C)cc1', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[4*]CCCN1N=C2C(=[7*])CSCC2C1[13*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[7*]=Cc1ccc(C)cc1', '[4*]CCCN1N=C2C(=[7*])CSCC2C1[13*]', ['7', '7']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']], ['[4*]CCCN1N=C2C(=[7*])CSCC2C1[13*]', '[16*]c1ccc(C)cc1', ['13', '16']]] |
CCc1ccccc1-c1n[nH]c(-c2cccc(-c3ccccc3)c2)n1 | {
"ESOL (logS)": -8.001476000000004,
"LogP": 5.3681000000000045,
"Molecular Weight": 325.415,
"QED": 0.5479677409471
} | C22H19N3 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cc(C)c(C#N)c(SCC(=O)N2CCc3ccccc3C2)n1 | {
"ESOL (logS)": -5.933863200000001,
"LogP": 3.2471200000000024,
"Molecular Weight": 337.44800000000004,
"QED": 0.8068993122616761
} | C19H19N3OS | ['[14*]c1nc(C)cc(C)c1C#N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)c1C#N', ['11', '14']]] |
CC1C(=O)N(C)c2ccc(C(=O)NC3CCc4ccccc43)cc2N1C1CC1 | {
"ESOL (logS)": -6.289614400000001,
"LogP": 3.4376000000000024,
"Molecular Weight": 375.4720000000001,
"QED": 0.8941585091666422
} | C23H25N3O2 | ['[5*]N1c2cc([16*])ccc2N(C)C(=O)C1C', '[1*]C([6*])=O', '[5*]NC1CCc2ccccc21', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[5*]N1c2cc([16*])ccc2N(C)C(=O)C1C', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1c2cc([16*])ccc2N(C)C(=O)C1C', ['6', '16']]] |
CCn1c2ccccc2c2cc(-c3nc4cc(S(=O)(=O)O)ccc4n3CCOC)ccc21 | {
"ESOL (logS)": -9.581344400000004,
"LogP": 4.724200000000004,
"Molecular Weight": 449.5320000000002,
"QED": 0.37905467029992085
} | C24H23N3O4S | ['[8*]CC', '[9*]n1c2ccccc2c2cc([16*])ccc21', '[9*]n1c([14*])nc2cc(S(=O)(=O)O)ccc21', '[4*]CC[8*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[8*]CC', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cc(S(=O)(=O)O)ccc21', ['8', '9']], ['[9*]n1c([14*])nc2cc(S(=O)(=O)O)ccc21', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['14', '16']]] |
CCC(C(N)=O)N(C(=O)Cc1ccc2c(c1)CCO2)c1ccccc1 | {
"ESOL (logS)": -7.6646164,
"LogP": 2.4611,
"Molecular Weight": 338.40700000000004,
"QED": 0.8792185046269876
} | C20H22N2O3 | ['[4*]C(CC)C(N)=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCO2', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(CC)C(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCO2', ['8', '16']]] |
COc1ccc(NC(=O)c2cc[nH]n2)cc1OCC(F)(F)F | {
"ESOL (logS)": -6.7439272,
"LogP": 2.6117,
"Molecular Weight": 315.251,
"QED": 0.8890493572690454
} | C13H12F3N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc[nH]n1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
COc1c(Cl)c2c(c(OC)c1OC)C1(CC1)CNC2 | {
"ESOL (logS)": -5.064659,
"LogP": 2.5006000000000004,
"Molecular Weight": 283.75499999999994,
"QED": 0.925183372899311
} | C14H18ClNO3 | ['[3*]OC', '[16*]c1c([16*])c(Cl)c2c(c1[16*])C1(CC1)CNC2', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1c([16*])c(Cl)c2c(c1[16*])C1(CC1)CNC2', ['3', '16']], ['[3*]OC', '[16*]c1c([16*])c(Cl)c2c(c1[16*])C1(CC1)CNC2', ['3', '16']], ['[3*]OC', '[16*]c1c([16*])c(Cl)c2c(c1[16*])C1(CC1)CNC2', ['3', '16']]] |
CCCNC(=O)Cn1nnc(CO)c1-c1ccc(F)cc1 | {
"ESOL (logS)": -6.325047799999998,
"LogP": 1.1026999999999996,
"Molecular Weight": 292.314,
"QED": 0.8353485586792039
} | C14H17FN4O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(O)C1CN(c2nc(Cl)ccc2[N+](=O)[O-])C1 | {
"ESOL (logS)": -3.9946446,
"LogP": 1.164,
"Molecular Weight": 257.63300000000004,
"QED": 0.4958239787959385
} | C9H8ClN3O4 | ['[6*]C(=O)O', '[5*]N1CC([15*])C1', '[14*]c1nc(Cl)ccc1[N+](=O)[O-]'] | [['[5*]N1CC([15*])C1', '[14*]c1nc(Cl)ccc1[N+](=O)[O-]', ['5', '14']], ['[6*]C(=O)O', '[5*]N1CC([15*])C1', ['6', '15']]] |
CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cnc(/C=C/C(=O)Nc3ccccc3N)cn2)C1 | {
"ESOL (logS)": -8.941441600000001,
"LogP": 3.6480000000000015,
"Molecular Weight": 476.96800000000025,
"QED": 0.369461675217031
} | C25H25ClN6O2 | ['[15*][C@H]1CN(C)C[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[7*]=Cc1cnc([14*])cn1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@H]1CN(C)C[C@@H]1[15*]', ['6', '15']], ['[7*]=Cc1cnc([14*])cn1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[7*]=Cc1c... |
CN1CCC(Cn2c(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)nc3ccccc32)CC1 | {
"ESOL (logS)": -7.532295400000004,
"LogP": 3.718600000000002,
"Molecular Weight": 470.57700000000034,
"QED": 0.4762299965548226
} | C27H30N6O2 | ['[15*]C1CCN(C)CC1', '[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cc3n(c2c1)CCCNC3=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2cc3n(c2c1)CCCNC3=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCN(C)CC1', ['8', '15']]] |
Cc1ccc(/C(=N/O)N2CCCCC2)c(Oc2cccc(F)c2)n1 | {
"ESOL (logS)": -6.256290600000001,
"LogP": 3.943120000000003,
"Molecular Weight": 329.37499999999994,
"QED": 0.4009236544764864
} | C18H20FN3O2 | ['[14*]c1nc(C)ccc1/C(=N/O)N1CCCCC1', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[14*]c1nc(C)ccc1/C(=N/O)N1CCCCC1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']]] |
COc1cc(CNC(=O)C2(C#N)CCCCC2)ccn1 | {
"ESOL (logS)": -5.5383856,
"LogP": 2.18048,
"Molecular Weight": 273.33599999999996,
"QED": 0.9119704445246224
} | C15H19N3O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(C#N)CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(C#N)CCCCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CC(C)(C)c1ccc(C(C#N)NC(=O)c2cc[nH]n2)cc1 | {
"ESOL (logS)": -5.1827358,
"LogP": 2.701880000000001,
"Molecular Weight": 282.347,
"QED": 0.9077044248182893
} | C16H18N4O | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccccc3)s2)s1)c1ccccc1 | {
"ESOL (logS)": -12.373124600000004,
"LogP": 4.412600000000003,
"Molecular Weight": 496.64300000000014,
"QED": 0.3129429248753034
} | C22H20N6O2S3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[4*]CC[8*]', '[11*]S[11*]', '[4*]CC[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', ... |
CSc1nc(O)cc(Cc2cccc(C)c2)n1 | {
"ESOL (logS)": -5.0233685999999995,
"LogP": 2.8033200000000003,
"Molecular Weight": 246.33499999999998,
"QED": 0.6679241134341342
} | C13H14N2OS | ['[11*]SC', '[14*]c1cc(O)nc([14*])n1', '[8*]C[8*]', '[16*]c1cccc(C)c1'] | [['[8*]C[8*]', '[14*]c1cc(O)nc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[11*]SC', '[14*]c1cc(O)nc([14*])n1', ['11', '14']]] |
COc1ccc(C)cc1S(=O)(=O)N1CCCCC1C | {
"ESOL (logS)": -5.2360702,
"LogP": 2.566720000000001,
"Molecular Weight": 283.3929999999999,
"QED": 0.856240661069268
} | C14H21NO3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', '[5*]N1CCCCC1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', ['3', '16']], ['[5*]N1CCCCC1C', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', ['5', '12']]] |
O=C(O)C1=C(c2ccccc2)/C(=C/c2ccccc2)C(=O)O1 | {
"ESOL (logS)": -5.5754990000000015,
"LogP": 3.122700000000002,
"Molecular Weight": 292.2900000000001,
"QED": 0.6970649466519704
} | C18H12O4 | ['[7*]=C1C(=O)OC(C(=O)O)=C1c1ccccc1', '[7*]=Cc1ccccc1'] | [['[7*]=C1C(=O)OC(C(=O)O)=C1c1ccccc1', '[7*]=Cc1ccccc1', ['7', '7']]] |
O=C1CN(C(=O)COC(=O)c2ccc(F)cc2F)c2ccccc2N1 | {
"ESOL (logS)": -5.2043387999999995,
"LogP": 2.1068999999999996,
"Molecular Weight": 346.289,
"QED": 0.8639563309720809
} | C17H12F2N2O4 | ['[5*]N1CC(=O)Nc2ccccc21', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
CC(C)CC1COCCN1C(=O)c1cnn(CC(C)C)c1C(F)F | {
"ESOL (logS)": -8.2643856,
"LogP": 3.363800000000002,
"Molecular Weight": 343.418,
"QED": 0.7955991034932922
} | C17H27F2N3O2 | ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[8*]CC(C)C', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[8*]C(F)F', '[9*]n1ncc([16*])c1[14*]', ['8', '14']]] |
CCCc1c(Cn2ccnc2-c2cccc(F)n2)nc(C)n2ccnc12 | {
"ESOL (logS)": -7.481241800000001,
"LogP": 3.4361200000000016,
"Molecular Weight": 350.40100000000007,
"QED": 0.5174445045516785
} | C19H19FN6 | ['[8*]CCC', '[14*]c1nc(C)n2ccnc2c1[16*]', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[14*]c1cccc(F)n1'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc(C)n2ccnc2c1[16*]', ['8', '14']], ['[8*]CCC', '[14*]c1nc(C)n2ccnc2c1[16*]', ['8', '16']], ['[9*]n1ccnc1[14*]', '[14*]c1cccc(F)n1', ['14', '14']]] |
N#CC1(NC(=O)c2cccc(Cn3cccn3)c2)CCCCC1 | {
"ESOL (logS)": -6.201225400000002,
"LogP": 2.8876800000000014,
"Molecular Weight": 308.38500000000016,
"QED": 0.9437612725974498
} | C18H20N4O | ['[15*]C1(C#N)CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(CNC(=O)c1cnc(-c2ccco2)s1)NCc1ccccc1 | {
"ESOL (logS)": -7.477689400000001,
"LogP": 2.449300000000001,
"Molecular Weight": 341.3920000000001,
"QED": 0.7211800658343264
} | C17H15N3O3S | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[14*]c1ccco1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cnc([14*])s1', '[14*]c1ccco1', ['14'... |
Cc1n[nH]c(C)c1[C@@H]1CCC[NH+]1C[C@H](O)COc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.218367199999999,
"LogP": 1.8396400000000004,
"Molecular Weight": 350.87,
"QED": 0.744622146733886
} | C18H25ClN3O2+ | ['[16*]c1c(C)n[nH]c1C', '[5*][NH+]1CCC[C@H]1[13*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*][NH+]1CCC[C@H]1[13*]', ['4', '5']], ['[5*][NH+]1CCC[C@H]1[13*]', '[16*]c1c(C)n[nH]c1C', ['13', '16']]] |
CO[C@H]1CC[C@]2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(CC(=O)O)C1=O | {
"ESOL (logS)": -5.4816134000000005,
"LogP": 2.0164,
"Molecular Weight": 421.49700000000024,
"QED": 0.7267222004926692
} | C24H27N3O4 | ['[3*]OC', '[10*]N1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1C[C@]21CC[C@@H]([15*])CC1', '[8*]CC(=O)O'] | [['[3*]OC', '[10*]N1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1C[C@]21CC[C@@H]([15*])CC1', ['3', '15']], ['[8*]CC(=O)O', '[10*]N1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1C[C@]21CC[C@@H]([15*])CC1', ['8', '10']]] |
CCOC(=O)C1(C)CC[NH+](C[C@H](O)c2ccccc2Cl)CC1 | {
"ESOL (logS)": -6.257977800000002,
"LogP": 1.6215000000000008,
"Molecular Weight": 326.84400000000016,
"QED": 0.8085254810484069
} | C17H25ClNO3+ | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*][NH+]1CCC([15*])(C)CC1', '[4*]C[C@@H]([8*])O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[C@@H]([8*])O', '[5*][NH+]1CCC([15*])(C)CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*][NH+]1CCC([15*])(C)CC1', ['6', '15']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=C1CC(c2ccccc2)N(C(=O)CCl)C(c2ccccc2)C1 | {
"ESOL (logS)": -6.416987200000002,
"LogP": 3.899300000000003,
"Molecular Weight": 327.81100000000004,
"QED": 0.8017435846314435
} | C19H18ClNO2 | ['[5*]N1C([13*])CC(=O)CC1[13*]', '[16*]c1ccccc1', '[1*]C(=O)CCl', '[16*]c1ccccc1'] | [['[1*]C(=O)CCl', '[5*]N1C([13*])CC(=O)CC1[13*]', ['1', '5']], ['[5*]N1C([13*])CC(=O)CC1[13*]', '[16*]c1ccccc1', ['13', '16']], ['[5*]N1C([13*])CC(=O)CC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CCc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Oc3ccc4c(N(C)C)cc(=O)oc4c3)nc(N)c12 | {
"ESOL (logS)": -9.346395800000003,
"LogP": 5.231600000000004,
"Molecular Weight": 511.3690000000003,
"QED": 0.3193995583472055
} | C24H20Cl2N6O3 | ['[8*]CC', '[9*]n1nc([14*])c2c(N)nc([14*])nc21', '[16*]c1cc(Cl)cc(Cl)c1', '[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[5*]N(C)C'] | [['[3*]O[3*]', '[9*]n1nc([14*])c2c(N)nc([14*])nc21', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[5*]N(C)C', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['5', '16']], ['[8*]CC', '[9*]n1nc([14*])c2c(N)nc([14*])nc21', ['8', '14']], ['[9*]n1nc([14*])c2c(N)nc([14*])nc21', '[16*]c1cc(Cl)cc(Cl)c1', ['... |
CC(=O)N1CCCN(C(=O)c2cc(C)n(C(C)C)c2C)CC1 | {
"ESOL (logS)": -4.515167600000002,
"LogP": 2.3802400000000006,
"Molecular Weight": 305.42200000000014,
"QED": 0.8419216675409243
} | C17H27N3O2 | ['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']]] |
CCOc1cc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)OC(C)C)cc([N+](=O)[O-])c1O | {
"ESOL (logS)": -9.097940400000002,
"LogP": 4.458900000000004,
"Molecular Weight": 430.4570000000001,
"QED": 0.38678998862453845
} | C22H26N2O7 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', '[1*]C(=O)C1=C(C)N=C2CCCC(O)=C2C1[15*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C1=C(C)N=C2CCCC(O)=C2C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', ['3', '16']], ['[1*]C(=O)C1=C(C)N=C2CCCC(O)=C2C1[15*]', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', ['15', '16']]] |
CCCCC(=O)NCCNC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -8.350515399999999,
"LogP": 2.4852999999999996,
"Molecular Weight": 327.222,
"QED": 0.7561344043367276
} | C14H19BrN2O2 | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CCCC', '[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']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CC(C)n1nccc1-c1nc(-c2ccc(C#N)cn2)no1 | {
"ESOL (logS)": -4.877842599999999,
"LogP": 2.44768,
"Molecular Weight": 280.291,
"QED": 0.7310718209599902
} | C14H12N6O | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1'] | [['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[9*]n1nccc1[14*]', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1', ['14', '14']]] |
CC1([N+](=O)[O-])COP(=O)(Nc2cccc(Cl)c2)OC1 | {
"ESOL (logS)": -5.418766400000001,
"LogP": 2.9422000000000006,
"Molecular Weight": 306.64200000000005,
"QED": 0.5242798481007704
} | C10H12ClN2O5P | ['CC1([N+](=O)[O-])COP(=O)(Nc2cccc(Cl)c2)OC1'] | [] |
COc1cc(F)c(C(C)NC(C)c2cnc(C)s2)cc1OC | {
"ESOL (logS)": -8.427770800000001,
"LogP": 4.019620000000003,
"Molecular Weight": 324.42100000000005,
"QED": 0.8713959369240527
} | C16H21FN2O2S | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1cnc(C)s1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1cnc(C)s1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1cc([16*])c(F)cc1[16*]', ['8', '16']]] |
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccncc1)c1cc2ccccc2o1 | {
"ESOL (logS)": -9.237336200000001,
"LogP": 3.128400000000002,
"Molecular Weight": 447.4910000000001,
"QED": 0.5560676987358493
} | C25H25N3O5 | ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[4*]CCC[8*]', '[5*]N1CCOCC1', '[16*]c1ccncc1', '[14*]c1cc2ccccc2o1'] | [['[4*]CCC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[4*]CCC[8*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', ['8', '10']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccncc1', ['13', '16']]] |
C[C@@H](c1cc(F)ccc1F)N(C)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O | {
"ESOL (logS)": -6.9303170000000005,
"LogP": 2.2047,
"Molecular Weight": 365.3800000000001,
"QED": 0.8136385708541839
} | C18H21F2N3O3 | ['[4*][C@H]([8*])C', '[16*]c1cc(F)ccc1F', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[10*]N1C(=O)N[C@@]([13*])(C)C1=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)N[C@@]([13*])(C)C1=O', ['8', '10']], ['[4*][C@H]([8*])C', '[16*]c1cc(F)ccc1F', ['8', '16']], ['[10*]N1C(=O)N[C@@]([13*])(C)C1=O', '[15*]C1CC1', ['13', '15']]] |
COC(=O)c1ccc(C(C)Sc2nncn2C)o1 | {
"ESOL (logS)": -5.2855620000000005,
"LogP": 2.048,
"Molecular Weight": 267.31,
"QED": 0.6234135393808737
} | C11H13N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C([8*])C', '[11*]S[11*]', '[14*]c1nncn1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1ccc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
Cc1ccc(O[C@@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -6.831414000000001,
"LogP": 2.6413200000000012,
"Molecular Weight": 326.3520000000001,
"QED": 0.6773005851079108
} | C18H18N2O4 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*][C@@H](C)C(=O)N/N=C/c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[4*][C@@H](C)C(=O)N/N=C/c1ccc2c(c1)OCO2', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']]] |
COc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cn1 | {
"ESOL (logS)": -6.930360800000001,
"LogP": 2.9386,
"Molecular Weight": 333.394,
"QED": 0.567301563421753
} | C14H11N3O3S2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[14*]c1cc2ncnc([14*])c2s1', '[11*]S[11*]', '[4*]CC(=O)O'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1cc2ncnc([14*])c2s1', ['11', '14']], ['[14*]c1cc2ncnc([14*])c2s1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
N#Cc1cc(NCC(=O)NCC(F)(F)F)ccc1C(F)(F)F | {
"ESOL (logS)": -6.166826800000001,
"LogP": 2.667480000000001,
"Molecular Weight": 325.212,
"QED": 0.8366996516862479
} | C12H9F6N3O | ['[16*]c1ccc([16*])c(C#N)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C#N)c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(C#N)c1', ['8', '16']]] |
CC(CNC(=O)NCCCc1cc(N)n(-c2ccccc2)n1)N(C)C | {
"ESOL (logS)": -8.3986026,
"LogP": 1.6363999999999994,
"Molecular Weight": 344.463,
"QED": 0.6353041270812433
} | C18H28N6O | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1nc([14*])cc1N', '[16*]c1ccccc1', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1nc([14*])cc1N', ['8', '14']], ['[9*]n1nc([14*])cc1N', '[16*]c1ccccc1', ['9', '... |
CN1CCN(CC(O)Cn2c(=O)c3c(nc(N4CCN(C)CC4)n3C)n(C)c2=O)CC1 | {
"ESOL (logS)": -4.052273000000007,
"LogP": -2.206199999999993,
"Molecular Weight": 434.5450000000003,
"QED": 0.5664367104463631
} | C20H34N8O3 | ['[5*]N1CCN(C)CC1', '[4*]CC(O)C[8*]', '[9*]n1c(=O)c2c(nc([14*])n2C)n(C)c1=O', '[5*]N1CCN(C)CC1'] | [['[4*]CC(O)C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N1CCN(C)CC1', '[9*]n1c(=O)c2c(nc([14*])n2C)n(C)c1=O', ['5', '14']], ['[4*]CC(O)C[8*]', '[9*]n1c(=O)c2c(nc([14*])n2C)n(C)c1=O', ['8', '9']]] |
O=C(Nc1cccc(OC2CCCCC2)c1)NC1(CO)CCOCC1 | {
"ESOL (logS)": -7.166839600000002,
"LogP": 3.0611000000000015,
"Molecular Weight": 348.44300000000015,
"QED": 0.7639451346905083
} | C19H28N2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[15*]C1([15*])CCOCC1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[15*]C1([15*])CCOCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CO', '[15*]C1([15*])CCOCC... |
Cc1nc(CNC(=O)C(C)(C)NC(=O)Nc2ccccc2)c(C)s1 | {
"ESOL (logS)": -7.101184400000002,
"LogP": 2.976440000000001,
"Molecular Weight": 346.4560000000001,
"QED": 0.7781533370879248
} | C17H22N4O2S | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[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']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14'... |
COc1cc2ncnc(Nc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC.Cl | {
"ESOL (logS)": -10.265017200000003,
"LogP": 5.741900000000005,
"Molecular Weight": 498.9710000000003,
"QED": 0.30712254947859646
} | C24H27ClN6O4 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[8*]C(C)(C)C', '[3*]OC', 'Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5',... |
O=C(c1ccccc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1 | {
"ESOL (logS)": -8.213941400000003,
"LogP": 3.5713000000000026,
"Molecular Weight": 433.5520000000003,
"QED": 0.7234889323029956
} | C26H31N3O3 | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc([16*])cc1', ['10... |
COc1cc2nc3c(c4c2c(c1OC)NCC4)Cc1cc(OCCCN2CCN(C)CC2)ccc1-3 | {
"ESOL (logS)": -9.833276000000005,
"LogP": 3.8075000000000028,
"Molecular Weight": 474.60500000000036,
"QED": 0.4089334864165818
} | C28H34N4O3 | ['[3*]OC', '[16*]c1ccc2c(c1)Cc1c-2nc2cc([16*])c([16*])c3c2c1CCN3', '[3*]OC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCN(C)CC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2c(c1)Cc1c-2nc2cc([16*])c([16*])c3c2c1CCN3', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(c1)Cc1c-2nc2cc([16*])c([16*])c3c2c1CCN3', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)Cc1c-2nc2cc([16*])c([16*])c3c2c1CCN3', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN(C)CC... |
Nc1nc2c(cnn2C2CCCC2)cc1C(=O)NC1CC1 | {
"ESOL (logS)": -4.640280199999999,
"LogP": 2.0208,
"Molecular Weight": 285.351,
"QED": 0.9030326201033294
} | C15H19N5O | ['[9*]n1ncc2cc([16*])c(N)nc21', '[15*]C1CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])c(N)nc21', ['6', '16']], ['[9*]n1ncc2cc([16*])c(N)nc21', '[15*]C1CCCC1', ['9', '15']]] |
COc1ccc(CC(=O)NCc2ccc(S(N)(=O)=O)s2)cc1 | {
"ESOL (logS)": -6.7243312,
"LogP": 1.263,
"Molecular Weight": 340.42600000000004,
"QED": 0.8269217242548575
} | C14H16N2O4S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(S(N)(=O)=O)s1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(S(N)(=O)=O)s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCN1C(=O)c2ccc(Cl)cc2NC12CCOCC2 | {
"ESOL (logS)": -4.852020400000002,
"LogP": 3.1244000000000014,
"Molecular Weight": 294.78200000000004,
"QED": 0.9110135650784815
} | C15H19ClN2O2 | ['[8*]CCC', '[10*]N1C(=O)c2ccc(Cl)cc2NC12CCOCC2'] | [['[8*]CCC', '[10*]N1C(=O)c2ccc(Cl)cc2NC12CCOCC2', ['8', '10']]] |
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