smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1C1CN2CCC1CC2 | {
"ESOL (logS)": -4.704510400000001,
"LogP": 2.4382,
"Molecular Weight": 351.3620000000002,
"QED": 0.47133174789761967
} | C19H17N3O4 | ['[10*]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O', '[15*]C1CN2CCC1CC2'] | [['[10*]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O', '[15*]C1CN2CCC1CC2', ['10', '15']]] |
CCCCCCCCCCCCCCS(=O)(=O)N(C)CCC[N+](C)(C)C.[I-] | {
"ESOL (logS)": -17.534380000000002,
"LogP": 2.049400000000003,
"Molecular Weight": 518.5900000000001,
"QED": 0.15833583493644113
} | C21H47IN2O2S | ['[12*]S(=O)(=O)CCCCCCCCCCCCCC', '[5*]N([5*])C', '[4*]CCC[4*]', '[5*][N+](C)(C)C', '[I-]'] | [['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*][N+](C)(C)C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CCCCCCCCCCCCCC', ['5', '12']]] |
CCCN1CCc2nc(NC#N)nc(C)c2C1 | {
"ESOL (logS)": -4.009121599999999,
"LogP": 1.4461,
"Molecular Weight": 231.30299999999997,
"QED": 0.6297031502727118
} | C12H17N5 | ['[4*]CCC', '[5*]N1CCc2nc([14*])nc(C)c2C1', '[5*]NC#N'] | [['[4*]CCC', '[5*]N1CCc2nc([14*])nc(C)c2C1', ['4', '5']], ['[5*]NC#N', '[5*]N1CCc2nc([14*])nc(C)c2C1', ['5', '14']]] |
C[C@@H](COc1ccc(Oc2ccccc2)cc1)SC#N | {
"ESOL (logS)": -8.595384000000003,
"LogP": 4.460480000000003,
"Molecular Weight": 285.36800000000005,
"QED": 0.7347759496498204
} | C16H15NO2S | ['[4*]C[C@@H]([4*])C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[11*]SC#N'] | [['[3*]O[3*]', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[C@@H]([4*])C', '[11*]SC#N', ['4', '11']]] |
CC(C)(C)OC(=O)C1CCN(c2ccc(C(=O)Nc3ccc(O)cc3)cc2)CC1 | {
"ESOL (logS)": -7.443857400000003,
"LogP": 4.202600000000003,
"Molecular Weight": 396.48700000000014,
"QED": 0.5980576734536385
} | C23H28N2O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*... |
COc1cccc(Cc2c(C)nc3nc(N)nc(N)c3c2C)c1 | {
"ESOL (logS)": -4.9655398,
"LogP": 2.4054400000000005,
"Molecular Weight": 309.37300000000005,
"QED": 0.7703327312097987
} | C17H19N5O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[16*]c1c(C)nc2nc(N)nc(N)c2c1C'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(C)nc2nc(N)nc(N)c2c1C', ['8', '16']]] |
CC(=O)Oc1c(-c2cnc3ccccc3n2)oc2ccccc12 | {
"ESOL (logS)": -5.376720000000002,
"LogP": 3.968300000000003,
"Molecular Weight": 304.30500000000006,
"QED": 0.5242308068477943
} | C18H12N2O3 | ['[1*]C(C)=O', '[3*]O[3*]', '[14*]c1oc2ccccc2c1[16*]', '[14*]c1cnc2ccccc2n1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[14*]c1oc2ccccc2c1[16*]', ['3', '16']], ['[14*]c1oc2ccccc2c1[16*]', '[14*]c1cnc2ccccc2n1', ['14', '14']]] |
Cc1noc(C)c1C(C)C(=O)Nc1ccc(Oc2cccnc2)nc1 | {
"ESOL (logS)": -7.453917600000001,
"LogP": 3.615940000000002,
"Molecular Weight": 338.367,
"QED": 0.763992015563936
} | C18H18N4O3 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
FC(F)(F)c1cccc2c1CCNC2c1ccco1 | {
"ESOL (logS)": -4.265055000000001,
"LogP": 3.533500000000002,
"Molecular Weight": 267.25,
"QED": 0.8546259712228838
} | C14H12F3NO | ['[8*]C(F)(F)F', '[16*]c1cccc2c1CCNC2c1ccco1'] | [['[8*]C(F)(F)F', '[16*]c1cccc2c1CCNC2c1ccco1', ['8', '16']]] |
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(S(N)(=O)=O)c2)o1 | {
"ESOL (logS)": -12.6215746,
"LogP": 1.4416000000000013,
"Molecular Weight": 480.54300000000023,
"QED": 0.11034772451085427
} | C21H28N4O7S | ['[1*]C(=O)[C@H](CCCCC)CN(O)C=O', '[5*]NCN[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[1*]C(=O)[C@H](CCCCC)CN(O)C=O', '[5*]NCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cccc(S(N)(=O)=O)c1', ['14', '16']]] |
COC(=O)CCCN(C)S(=O)(=O)c1cc(C)sc1C | {
"ESOL (logS)": -7.0649534,
"LogP": 1.9386400000000001,
"Molecular Weight": 305.42100000000005,
"QED": 0.7534924427466294
} | C12H19NO4S2 | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(C)sc1C'] | [['[1*]C(=O)CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(C)sc1C', ['5', '12']]] |
Cc1ccnc(NCCC(=O)NCc2ccccn2)n1 | {
"ESOL (logS)": -6.318213399999999,
"LogP": 1.2984200000000001,
"Molecular Weight": 271.324,
"QED": 0.8274611730142472
} | C14H17N5O | ['[14*]c1nccc(C)n1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccc(C)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C(c1ccoc1)N1CCC(Nc2nnnn2-c2ccccc2)CC1 | {
"ESOL (logS)": -5.612260200000001,
"LogP": 1.9719999999999998,
"Molecular Weight": 338.3710000000001,
"QED": 0.7822353357831623
} | C17H18N6O2 | ['[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[9*]n1nnnc1[14*]', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
C[NH+](CC(=O)[O-])Cc1noc(-c2ccccc2Cl)n1 | {
"ESOL (logS)": -4.357931800000001,
"LogP": -0.8453999999999988,
"Molecular Weight": 281.699,
"QED": 0.7721570825889388
} | C12H12ClN3O3 | ['[5*][NH+]([5*])C', '[4*]CC(=O)[O-]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1Cl'] | [['[4*]CC(=O)[O-]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CCc1c(C(=O)NCc2ccco2)cnn1Cc1ccccc1 | {
"ESOL (logS)": -7.768671800000001,
"LogP": 3.0168000000000017,
"Molecular Weight": 309.369,
"QED": 0.7611697187934855
} | C18H19N3O2 | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc... |
CCOC(=O)c1c(C)c(C(=O)NC(C)c2ccccc2)c(C)n1CC | {
"ESOL (logS)": -8.462422000000002,
"LogP": 3.7925400000000034,
"Molecular Weight": 342.43900000000014,
"QED": 0.8125585469364066
} | C20H26N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1c([14*])c(C)c([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c([... |
Cc1ccccc1Cn1c(C(=O)NCC2CCCO2)cc2occc21 | {
"ESOL (logS)": -7.513010000000001,
"LogP": 3.4998200000000024,
"Molecular Weight": 338.40700000000004,
"QED": 0.7745202497911725
} | C20H22N2O3 | ['[16*]c1ccccc1C', '[8*]C[8*]', '[9*]n1c([14*])cc2occc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2occc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cc2occc21', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CCOc1cccc(CNC(=O)Nc2ccc3c(c2)oc(=O)n3C)c1 | {
"ESOL (logS)": -6.991172400000002,
"LogP": 2.8519000000000005,
"Molecular Weight": 341.3670000000001,
"QED": 0.7471159439367331
} | C18H19N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)n2C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)n2C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '... |
CS(=O)(=O)c1ccc([C@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1 | {
"ESOL (logS)": -7.608086800000001,
"LogP": -0.0860999999999989,
"Molecular Weight": 413.279,
"QED": 0.4004789862630373
} | C14H18Cl2N2O6S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[4*]C[C@@H]([4*])[C@H]([8*])O', '[3*]O[3*]', '[1*]C(=O)CN', '[5*]N[5*]', '[1*]C(=O)C(Cl)Cl'] | [['[1*]C(=O)CN', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(Cl)Cl', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])[C@H]([8*])O', ['3', '4']], ['[4*]C[C@@H]([4*])[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])[C@H]([8*])O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -5.8466896,
"LogP": 0.5774199999999994,
"Molecular Weight": 419.82500000000016,
"QED": 0.6042898499593542
} | C18H18ClN5O5 | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
Cn1cc(-c2ccccc2)c(C(=O)N2[C@H]3CC[C@@H]2C[C@H]3COc2ccccn2)n1 | {
"ESOL (logS)": -7.8576662000000015,
"LogP": 3.5542000000000025,
"Molecular Weight": 388.47100000000006,
"QED": 0.6706222778314684
} | C23H24N4O2 | ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1[C@@H]2CC[C@H]1[C@H]([15*])C2', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1[C@@H]2CC[C@H]1[C@H]([15*])C2', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '14']], ['[4*]C[8*]', '[5*]N1[C@@H]2CC[C@H]1[C@H]([15*])C2', ['8', '15']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccccc1',... |
C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(I)cc1 | {
"ESOL (logS)": -6.664102800000001,
"LogP": 3.647800000000003,
"Molecular Weight": 393.22399999999993,
"QED": 0.7456890253350787
} | C17H16INO2 | ['[5*]N1c2ccccc2C[C@@H]1C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(I)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2C[C@@H]1C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(I)cc1', ['3', '16']]] |
N#Cc1nsc(C(=O)N2CCCCCC2)c1N | {
"ESOL (logS)": -2.7523307999999993,
"LogP": 1.61318,
"Molecular Weight": 250.32699999999988,
"QED": 0.8204392303229254
} | C11H14N4OS | ['[14*]c1snc(C#N)c1N', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1snc(C#N)c1N', ['6', '14']]] |
Cc1nn(CC(=O)N2CCCCC2)c2ccccc12 | {
"ESOL (logS)": -4.2025380000000006,
"LogP": 2.3572200000000008,
"Molecular Weight": 257.337,
"QED": 0.8280068517013958
} | C15H19N3O | ['[9*]n1nc(C)c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c2ccccc21', ['8', '9']]] |
O=c1[nH]c(CN2CC(c3ncc(N4CCCC4)cn3)C2)nn2c(C3CCOCC3)ncc12 | {
"ESOL (logS)": -6.406180000000002,
"LogP": 1.3011999999999995,
"Molecular Weight": 436.52000000000027,
"QED": 0.6382839029806325
} | C22H28N8O2 | ['[14*]c1nn2c([14*])ncc2c(=O)[nH]1', '[4*]C[8*]', '[5*]N1CC([15*])C1', '[14*]c1ncc([16*])cn1', '[5*]N1CCCC1', '[15*]C1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nn2c([14*])ncc2c(=O)[nH]1', ['8', '14']], ['[14*]c1ncc([16*])cn1', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1nn2c([14*])ncc2c(=O)[nH]1', '[15*]C1CCOCC1', ['14', '15']]] |
Cn1nc(-c2ccccc2)cc1C(=O)N1CCOC(c2ccccc2)C1 | {
"ESOL (logS)": -6.029495600000001,
"LogP": 3.3008000000000024,
"Molecular Weight": 347.418,
"QED": 0.7302905101689305
} | C21H21N3O2 | ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1', ['13', '16']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1', ['14', '16']]] |
NC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O | {
"ESOL (logS)": -8.6005816,
"LogP": 0.6929999999999983,
"Molecular Weight": 417.4180000000001,
"QED": 0.23122795683172198
} | C20H23N3O7 | ['[4*]CCCC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(O)c1O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(O)c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[C@H]([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[C@H]([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1O', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1O', ['6', '16']]] |
CC(C)CNC(=O)Cn1ccc2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21 | {
"ESOL (logS)": -10.8602266,
"LogP": 4.423900000000002,
"Molecular Weight": 447.6080000000002,
"QED": 0.3017264940859868
} | C25H29N5OS | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc2ccc([16*])cc21', '[5*]NC(=S)N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[9*]n1ccc2ccc([16*])cc21', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccc([16*])cc21', ['8', '9']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CC(C)C[C@@H]1NC(=O)CN(CCc2ccc(Cl)cc2)C(=O)CSC[C@H](C(N)=O)NC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | {
"ESOL (logS)": -11.346324200000005,
"LogP": -2.13079999999999,
"Molecular Weight": 874.3110000000003,
"QED": 0.10197941629200782
} | C34H49ClN9O12PS | ['[8*]CC(C)C', '[10*]N1CC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])CSCC1=O', '[8*]CC[8*]', '[16*]c1ccc(Cl)cc1', '[6*]C(N)=O', '[4*][C@@H]([8*])C', '[3*]OP(=O)(O)O', '[8*]CO', '[8*]C[8*]', '[14*]c1c[nH]cn1'] | [['[3*]OP(=O)(O)O', '[4*][C@@H]([8*])C', ['3', '4']], ['[6*]C(N)=O', '[10*]N1CC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])CSCC1=O', ['6', '13']], ['[8*]CC[8*]', '[10*]N1CC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])CSCC... |
Cc1ccc(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)cc1 | {
"ESOL (logS)": -5.7857418,
"LogP": 1.8965200000000002,
"Molecular Weight": 331.4410000000001,
"QED": 0.8585305083576779
} | C17H21N3O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cn1ncc(NC(=O)c2nc(-c3c(F)ccc(I)c3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1 | {
"ESOL (logS)": -8.261155200000001,
"LogP": 3.8237000000000014,
"Molecular Weight": 609.3910000000001,
"QED": 0.23560431645700733
} | C20H20F4IN7OS | ['[14*]c1c([16*])cnn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c(N)s1', '[16*]c1c(F)ccc(I)c1F', '[5*]N1CC[C@@H](N)CC(F)(F)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC[C@@H](N)CC(F)(F)C1', '[14*]c1c([16*])cnn1C', ['5', '14']], ['[5*]N[5*]', '[14*]c1c([16*])cnn1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(N)s1', ['6', '14']], ['[14*]c1nc([14*])c(N)s1', '[16*]c1c(F)ccc(I)c1F', ['14', '16']]] |
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H](C)Cc2cccc(F)c2)c1.Cl | {
"ESOL (logS)": -10.422093800000003,
"LogP": 2.901020000000002,
"Molecular Weight": 422.97600000000006,
"QED": 0.5417945308781507
} | C22H32ClFN4O | ['[14*]c1cc(C)cc(N)n1', '[8*]C[8*]', '[15*][C@@H]1CNC[C@@H]1[15*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*][C@H](C)C[8*]', '[16*]c1cccc(F)c1', 'Cl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CNC[C@@H]1[15*]', ['3', '15']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[14*]c1cc(C)cc(N)n1', ['8', '14']], ['[8*]C[8*]', '[15*][C@@H]1CNC[C@@H]1[15*]', ['8', '15']], ['[4*][C@H](C)C[8*]'... |
C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 | {
"ESOL (logS)": -15.713859600000003,
"LogP": 6.249700000000006,
"Molecular Weight": 578.1530000000001,
"QED": 0.15067267775439694
} | C33H40ClN3O4 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](CCC[8*])CC(=O)NO', '[16*]c1ccc([16*])c(Cl)c1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](CCC[8*])CC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)[C@H](CCC[8*])CC(=O)NO', ... |
COc1ccc(CNC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1 | {
"ESOL (logS)": -9.955870400000002,
"LogP": 3.3466000000000014,
"Molecular Weight": 432.5020000000001,
"QED": 0.41891474839138476
} | C19H17FN4O3S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', ... |
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)N1CCCCCC1 | {
"ESOL (logS)": -3.9613688000000016,
"LogP": 2.8016000000000014,
"Molecular Weight": 303.2840000000001,
"QED": 0.8375722667120191
} | C13H16F3N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1c[nH]c(=O)c([16*])c1', ['8', '16']]] |
O=C(c1cncc(OC2CCCC2)c1)N1CCc2[nH]c(=O)sc2C1 | {
"ESOL (logS)": -5.2869478,
"LogP": 2.3513,
"Molecular Weight": 345.424,
"QED": 0.9264565215052865
} | C17H19N3O3S | ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', '[3*]O[3*]', '[15*]C1CCCC1', '[5*]N1CCc2[nH]c(=O)sc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2[nH]c(=O)sc2C1', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']]] |
O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(C(O)(CO)CCl)sc34)c2O1)N1CCNCC1 | {
"ESOL (logS)": -7.777788400000001,
"LogP": 2.7706999999999997,
"Molecular Weight": 508.4270000000003,
"QED": 0.4593013044480374
} | C23H23Cl2N3O4S | ['[1*]C([6*])=O', '[13*][C@H]1Cc2cc(Cl)cc([16*])c2O1', '[14*]c1cc2nccc([16*])c2s1', '[8*]C(O)(CO)CCl', '[5*]N1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N1CCNCC1', ['1', '5']], ['[1*]C([6*])=O', '[13*][C@H]1Cc2cc(Cl)cc([16*])c2O1', ['6', '13']], ['[8*]C(O)(CO)CCl', '[14*]c1cc2nccc([16*])c2s1', ['8', '14']], ['[13*][C@H]1Cc2cc(Cl)cc([16*])c2O1', '[14*]c1cc2nccc([16*])c2s1', ['16', '16']]] |
CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)C4CC4)CC3)cc2OC)ncc1Cl | {
"ESOL (logS)": -8.094051600000002,
"LogP": 2.6183000000000005,
"Molecular Weight": 444.92300000000023,
"QED": 0.7059354935312947
} | C21H25ClN6O3 | ['[5*]NC', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]NC', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5... |
Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCNc3ccnc4cc(Cl)ccc34)cc2)o1 | {
"ESOL (logS)": -11.631985200000003,
"LogP": 5.527620000000004,
"Molecular Weight": 459.93300000000016,
"QED": 0.2055117110450209
} | C26H22ClN3O3 | ['[14*]c1ccc(C)o1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[6*]C(=O)C=[7*]', '[14*]c1ccc(C)o1', ['6', '14']], ['[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc... |
COC(=O)c1sc(NC(=O)c2cnc3ccc(C)cn23)nc1C | {
"ESOL (logS)": -5.121608,
"LogP": 2.4465400000000006,
"Molecular Weight": 330.3690000000001,
"QED": 0.7455897227464187
} | C15H14N4O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']]] |
CSc1ccc(C(=O)N2CC(C)OCC2C)cc1 | {
"ESOL (logS)": -4.4418206,
"LogP": 2.6579000000000006,
"Molecular Weight": 265.37799999999993,
"QED": 0.7699675635525279
} | C14H19NO2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CC(C)OCC1C'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OCC1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(F)ccc12 | {
"ESOL (logS)": -9.716957800000003,
"LogP": 3.2280000000000015,
"Molecular Weight": 536.0190000000002,
"QED": 0.3737875375956605
} | C27H32ClF2N3O4 | ['[8*]CC(C)(C)C', '[13*][C@@H]1N[C@H]([13*])[C@]2(C(=O)Nc3cc(F)ccc32)[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[C@H](O)CO', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H](O)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1N[C@H]([13*])[C@]2(C(=O)Nc3cc(F)ccc32)[C@H]1[15*]', ['6', '13']], ['[8*]CC(C)(C)C', '[13*][C@@H]1N[C@H]([13*])[C@]2(C(=O)Nc3cc(F)ccc32)[C@H]1[15*]', ['8', '13']], ['[13*][C@@H]1N[C@H]([13*])[C@]2(C... |
O=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -7.6404080000000025,
"LogP": 3.501100000000002,
"Molecular Weight": 358.82500000000005,
"QED": 0.8591493923444088
} | C19H19ClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ... |
Cc1noc(C)c1CCC(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -5.310462600000001,
"LogP": 2.813340000000001,
"Molecular Weight": 270.332,
"QED": 0.8612242077738429
} | C16H18N2O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC[8*]', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1cc(C(=O)OCC#N)c2cnn(C(C)C)c2n1 | {
"ESOL (logS)": -4.5259722,
"LogP": 2.001,
"Molecular Weight": 258.281,
"QED": 0.786368515755794
} | C13H14N4O2 | ['[9*]n1ncc2c([16*])cc(C)nc21', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC#N', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc(C)nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc(C)nc21', ['8', '9']]] |
C=C1C(=O)OC2CCCCC12 | {
"ESOL (logS)": -1.6962625999999998,
"LogP": 1.6582,
"Molecular Weight": 152.19299999999998,
"QED": 0.38951165962346457
} | C9H12O2 | ['C=C1C(=O)OC2CCCCC12'] | [] |
CC[C@@H](C)[C@H](O)[C@H](C)[C@@H](C/C=C/C=C\C(N)=O)OC(=O)/C=C/c1ccccc1 | {
"ESOL (logS)": -12.268899800000003,
"LogP": 3.642500000000002,
"Molecular Weight": 385.5040000000001,
"QED": 0.3456443561295995
} | C23H31NO4 | ['[4*][C@H](CC=[7*])[C@@H](C)[C@@H](O)[C@H](C)CC', '[7*]=CC=[7*]', '[7*]=CC(N)=O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H](CC=[7*])[C@@H](C)[C@@H](O)[C@H](C)CC', ['3', '4']], ['[4*][C@H](CC=[7*])[C@@H](C)[C@@H](O)[C@H](C)CC', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CC(N)=O', ['7', '7']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
COc1cc(C)c([C@H](O)[C@]2(C)CCCO2)cc1OC | {
"ESOL (logS)": -5.768563,
"LogP": 2.614720000000001,
"Molecular Weight": 266.33699999999993,
"QED": 0.9097347083691715
} | C15H22O4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[8*]C([8*])O', '[13*][C@]1(C)CCCO1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[8*]C([8*])O', '[13*][C@]1(C)CCCO1', ['8', '13']], ['[8*]C([8*])O', '[16*]c1cc([16*])c(C)cc1[16*]', ['8', '16']]] |
COc1cccc(CC(=O)Nc2ccc3c(c2)CCN3C(C)=O)c1 | {
"ESOL (logS)": -6.301958000000001,
"LogP": 2.785400000000001,
"Molecular Weight": 324.38000000000005,
"QED": 0.9406453875215746
} | C19H20N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C(C)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(N)=O)CC1 | {
"ESOL (logS)": -5.810349800000001,
"LogP": 2.00442,
"Molecular Weight": 324.44600000000014,
"QED": 0.9196204672557994
} | C16H24N2O3S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[8*]C(C)C', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C(C)C', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['8', '16']]] |
O=C(c1ccnnc1)N1CCOC2C(OCc3ccccn3)CCC21 | {
"ESOL (logS)": -5.4344266,
"LogP": 1.4603999999999993,
"Molecular Weight": 340.3830000000001,
"QED": 0.8385170104350894
} | C18H20N4O3 | ['[1*]C([6*])=O', '[16*]c1ccnnc1', '[5*]N1CCOC2C([15*])CCC21', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCOC2C([15*])CCC21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COC(=O)c1ccccc1S(=O)(=O)OCC[C@@H]1CCC[C@@H]2CC[C@@]3(C)OO[C@@]12[C@@H](OC)O3 | {
"ESOL (logS)": -9.349646000000003,
"LogP": 3.1846000000000014,
"Molecular Weight": 470.54000000000036,
"QED": 0.33727334243746876
} | C22H30O9S | ['[3*]OC', '[1*]C([6*])=O', '[3*]OS(=O)(=O)c1ccccc1[16*]', '[4*]CC[8*]', '[13*][C@H]1O[C@@]2(C)CC[C@H]3CCC[C@@H]([15*])[C@]31OO2', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OS(=O)(=O)c1ccccc1[16*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[13*][C@H]1O[C@@]2(C)CC[C@H]3CCC[C@@H]([15*])[C@]31OO2', ['3', '13']], ['[1*]C([6*])=O', '[3*]OS(=O)(=O)c1ccccc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[13*][C@H]1O[C@@]2(C)CC[C@H]3CCC[C@@H]([15*])[C@]31OO2', ... |
Cc1[nH]c(=O)ccc1C(=O)N1CCC(Oc2cccc(Cl)c2)C1 | {
"ESOL (logS)": -5.516318000000002,
"LogP": 2.6302200000000013,
"Molecular Weight": 332.78700000000003,
"QED": 0.939470791181113
} | C17H17ClN2O3 | ['[16*]c1ccc(=O)[nH]c1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1C', ['6', '16']]] |
CC1CN(c2ccccc2NC(=O)c2ccc(=O)n(C)c2)CC(C)O1 | {
"ESOL (logS)": -5.199004200000001,
"LogP": 2.2512000000000008,
"Molecular Weight": 341.41100000000006,
"QED": 0.9300115224298323
} | C19H23N3O3 | ['[5*]N1CC(C)OC(C)C1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC(C)OC(C)C1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']]] |
C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.[Br-] | {
"ESOL (logS)": -3.721462400000003,
"LogP": -1.9332999999999958,
"Molecular Weight": 398.2970000000001,
"QED": 0.3647362951907639
} | C18H24BrNO4 | ['[15*][C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2(C)C', '[3*]O[3*]', '[1*]C(=O)[C@@H]([8*])CO', '[16*]c1ccccc1', '[Br-]'] | [['[1*]C(=O)[C@@H]([8*])CO', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2(C)C', ['3', '15']], ['[1*]C(=O)[C@@H]([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCC(O)CCCCCCCCCCCOCC(COCCCCC[N+](C)(C)C)OC.[Br-] | {
"ESOL (logS)": -25.383175400000006,
"LogP": 3.757300000000005,
"Molecular Weight": 568.7220000000003,
"QED": 0.12118707925592617
} | C29H62BrNO4 | ['[4*]CCCCCCCCCCCC(O)CCCCC', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]O[3*]', '[4*]CCCCC[4*]', '[5*][N+](C)(C)C', '[3*]OC', '[Br-]'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCC(O)CCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC([4*])C[4*]', ['3', '4']], ['[4*]CCCCC[4*]', '[5*][N+](C)(C)C', ['4', '5']]] |
NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)O1 | {
"ESOL (logS)": -8.2386038,
"LogP": 4.610500000000001,
"Molecular Weight": 483.22400000000005,
"QED": 0.6222259442541204
} | C18H13Cl2F5N4O2 | ['[13*][C@@H]1CC([13*])([13*])N=C(N)O1', '[8*]CF', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc(Cl)cc1Cl', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)cc1Cl', ['6', '14']], ['[8*]CF', '[13*][C@@H]1CC([13*])([13*])N=C(N)O1', ['8', '13']], ['[8*]C(F)(F)F', '[13*][C@@H]1CC([13*])([13*])N=C(N)O1', ['8', '13']], ['[13*][C@@H]1CC([13*])([13*]... |
COc1cc(COC(=O)c2ccc(CNC(N)=O)cc2)ccc1C | {
"ESOL (logS)": -7.5131012,
"LogP": 2.528920000000001,
"Molecular Weight": 328.36800000000005,
"QED": 0.7972947858079178
} | C18H20N2O4 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)c([16*])c1', ['8',... |
Nc1cccc(C(=O)CCC(=O)Nc2cccc(Cl)c2)c1 | {
"ESOL (logS)": -7.307112200000001,
"LogP": 3.5238000000000014,
"Molecular Weight": 302.761,
"QED": 0.6553782259747246
} | C16H15ClN2O2 | ['[16*]c1cccc(N)c1', '[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1cccc(N)c1', ['6', '16']]] |
CC(Cn1cncn1)NC(=O)Nc1ccc(F)cc1F | {
"ESOL (logS)": -5.2607441999999995,
"LogP": 1.7664999999999997,
"Molecular Weight": 281.266,
"QED": 0.8967353203639944
} | C12H13F2N5O | ['[4*]C(C)C[8*]', '[9*]n1cncn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[4*]C(C)C[8*]', '[9*]n1cncn1', ['8', '9']]] |
Cc1noc(C)c1CN1C[C@@H](NS(=O)(=O)N(C)C)[C@H](C(C)C)C1 | {
"ESOL (logS)": -6.740401400000001,
"LogP": 1.1438400000000009,
"Molecular Weight": 344.48100000000017,
"QED": 0.8372364363491458
} | C15H28N4O3S | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[5*]NS(=O)(=O)N(C)C', '[8*]C(C)C'] | [['[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['4', '5']], ['[5*]NS(=O)(=O)N(C)C', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[8*]C(C)C', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Clc1cccc(CC2(Cc3nnn[nH]3)C3CC4CC(C3)CC2C4)c1 | {
"ESOL (logS)": -7.232722800000003,
"LogP": 4.080800000000003,
"Molecular Weight": 342.8740000000002,
"QED": 0.9103441383062832
} | C19H23ClN4 | ['[16*]c1cccc(Cl)c1', '[8*]C[8*]', '[15*]C1([15*])C2CC3CC(C2)CC1C3', '[8*]C[8*]', '[14*]c1nnn[nH]1'] | [['[8*]C[8*]', '[14*]c1nnn[nH]1', ['8', '14']], ['[8*]C[8*]', '[15*]C1([15*])C2CC3CC(C2)CC1C3', ['8', '15']], ['[8*]C[8*]', '[15*]C1([15*])C2CC3CC(C2)CC1C3', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(C)C[C@@H]1NC(=O)CN(Cc2cccc3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O | {
"ESOL (logS)": -13.441772199999999,
"LogP": -0.2971599999999967,
"Molecular Weight": 765.9649999999998,
"QED": 0.06752745330885176
} | C37H59N13O5 | ['[8*]CC(C)C', '[4*]CCCN1CC(=O)N[C@@H]([13*])C(=O)NN(C[8*])CC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[16*]c1cccc2ccccc12', '[4*]CCC[8*]', '[5*]NC(=N)N', '[5*]NC(=N)N', '[8*]CC(C)C'] | [['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCCN1CC(=O)N[C@@H]([13*])C(=O)NN(C[8*])CC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]NC(=N)N', ['4', '5']], ['[8*]CC(C)C', '[4*]CCCN1CC(=O)N[C@@H]([13*])C(=O)NN(C[8*])CC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['8', '13']], ['[4*]CCC[8*]', '[4*]CCCN1CC(=O... |
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(CC)CC)c21 | {
"ESOL (logS)": -9.269001800000002,
"LogP": 2.780400000000001,
"Molecular Weight": 445.3790000000003,
"QED": 0.6471432159929209
} | C18H25BrN2O4S | ['[1*]C(=O)CC', '[1*]C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N([5*])CC2', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)CC', '[1*]C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N([5*])CC2', ['1', '5']], ['[1*]C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N([5*])CC2', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']]] |
COc1ccc(CCNC(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -4.9809,
"LogP": 1.2794999999999996,
"Molecular Weight": 264.32499999999993,
"QED": 0.8909672032347404
} | C14H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1c(C2CCCN2C(=O)c2ccc(O)nc2)c(C)nn1C | {
"ESOL (logS)": -4.7029008,
"LogP": 1.8150199999999999,
"Molecular Weight": 316.3610000000001,
"QED": 0.9339162314412913
} | C16H20N4O3 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccc(O)nc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(O)nc1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1c([16*])c(C)nn1C', ['13', '16']]] |
COc1ccccc1CN(C)C(=O)C1CCN(S(C)(=O)=O)CC1 | {
"ESOL (logS)": -6.221635000000001,
"LogP": 1.3252000000000002,
"Molecular Weight": 340.4450000000001,
"QED": 0.8108454759406477
} | C16H24N2O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccnc(-c2ccccc2)c1 | {
"ESOL (logS)": -9.141077600000003,
"LogP": 4.258200000000002,
"Molecular Weight": 436.51800000000014,
"QED": 0.4703354126295634
} | C21H16N4O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nccs1', '[14*]c1cc([16*])ccn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[14*]c1cc([16*])ccn1', '[16*]c1ccccc1', ['14', '16'... |
Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(C(C)(C)C)cs1 | {
"ESOL (logS)": -8.093884000000003,
"LogP": 4.351920000000003,
"Molecular Weight": 345.51200000000006,
"QED": 0.8461660133981185
} | C19H27N3OS | ['[16*]c1ccccc1C', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1C'... |
NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1 | {
"ESOL (logS)": -17.432125600000006,
"LogP": -1.6349999999999905,
"Molecular Weight": 688.7380000000003,
"QED": 0.08034225958023533
} | C26H36N6O12S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]CC(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]',... |
CC1COC(c2cccn2Cc2ccc(Cl)cc2)=N1 | {
"ESOL (logS)": -5.6791692000000005,
"LogP": 3.355100000000002,
"Molecular Weight": 274.751,
"QED": 0.8429722430940411
} | C15H15ClN2O | ['[9*]n1cccc1C1=NC(C)CO1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[9*]n1cccc1C1=NC(C)CO1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCN(Cc1nc(COC)no1)C(=O)C1CCCO1 | {
"ESOL (logS)": -6.022071199999999,
"LogP": 0.7434999999999998,
"Molecular Weight": 269.301,
"QED": 0.7578111116287742
} | C12H19N3O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]OC', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '... |
NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(F)cc(F)cc4F)S1(=O)=O)C(C3)C2 | {
"ESOL (logS)": -7.2914026000000005,
"LogP": 1.6571999999999987,
"Molecular Weight": 500.5430000000002,
"QED": 0.6403221700645209
} | C22H27F3N4O4S | ['[6*]C(N)=O', '[15*]C1C2CC3CC1CC([15*])(C3)C2', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])S1(=O)=O', '[16*]c1c(F)cc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])S1(=O)=O', ['4', '5']], ['[5*]N1CCCN([5*])S1(=O)=O', '[16*]c1c(F)cc(F)cc1F', ['5', '16']], ['[5*]N[5*]', '[15*]C1C2CC3CC1CC([15*])(C3)C2', ['5', '15']], ['[6*]C(N)=O', '[15*]C1C2CC3CC1CC([15*])(C3)C2', ['6', '15']]] |
Cc1cc(=O)n(C)cc1NC(=O)c1ccc(-c2cscn2)cc1 | {
"ESOL (logS)": -5.615234200000001,
"LogP": 3.0695200000000007,
"Molecular Weight": 325.39300000000003,
"QED": 0.8047187135480441
} | C17H15N3O2S | ['[16*]c1cn(C)c(=O)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn(C)c(=O)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cscn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(=O)[nH]cc1C(=O)N1CC=C(c2cccs2)CC1 | {
"ESOL (logS)": -4.603196200000001,
"LogP": 2.6743200000000007,
"Molecular Weight": 300.3830000000001,
"QED": 0.9267889727458032
} | C16H16N2O2S | ['[16*]c1c[nH]c(=O)cc1C', '[1*]C([6*])=O', '[5*]N1CC=C(c2cccs2)CC1'] | [['[1*]C([6*])=O', '[5*]N1CC=C(c2cccs2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c(=O)cc1C', ['6', '16']]] |
COc1ccc(/C=C2\SC(N)=NC2=O)cc1Cl | {
"ESOL (logS)": -4.090983,
"LogP": 2.2775999999999996,
"Molecular Weight": 268.72499999999997,
"QED": 0.8360003269045636
} | C11H9ClN2O2S | ['[3*]OC', '[7*]=Cc1ccc([16*])c(Cl)c1', '[7*]=C1SC(N)=NC1=O'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c(Cl)c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c(Cl)c1', '[7*]=C1SC(N)=NC1=O', ['7', '7']]] |
Nc1nc(SCC(=O)N2CCCCC2)nc(O)c1NC(=O)c1cccs1 | {
"ESOL (logS)": -6.628826800000001,
"LogP": 2.1828000000000003,
"Molecular Weight": 393.494,
"QED": 0.5256306630436501
} | C16H19N5O3S2 | ['[14*]c1nc(N)c([16*])c(O)n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(N)c([16*])c(O)n1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nc(N)c([16*])c(O)n1', ['11', '14']]] |
COCc1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)ccc1F | {
"ESOL (logS)": -7.504261600000001,
"LogP": 3.6145000000000014,
"Molecular Weight": 325.343,
"QED": 0.7527987737850489
} | C18H16FN3O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1', ['16', '16']]] |
CCC(CC)C(=O)OC[n+]1cccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)c1.[I-] | {
"ESOL (logS)": -13.290958800000002,
"LogP": 1.5989000000000027,
"Molecular Weight": 670.5890000000002,
"QED": 0.15379253187109984
} | C29H43IN4O6 | ['[1*]C(=O)C(CC)CC', '[3*]OC[n+]1cccc([16*])c1', '[14*]c1c([16*])c([16*])c2n1CCC2', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C', '[I-]'] | [['[1*]C(=O)C(CC)CC', '[3*]OC[n+]1cccc([16*])c1', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], [... |
O=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -11.678049600000003,
"LogP": 3.383700000000002,
"Molecular Weight": 446.5030000000002,
"QED": 0.4658814218572234
} | C26H26N2O5 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1... |
O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl | {
"ESOL (logS)": -8.373431400000003,
"LogP": 1.4664000000000013,
"Molecular Weight": 466.3870000000003,
"QED": 0.6128282017909533
} | C18H25Cl2N3O5S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', ['6', '16']]] |
c1ccc(-c2cc[nH]n2)nc1 | {
"ESOL (logS)": -2.209193999999999,
"LogP": 1.4716999999999993,
"Molecular Weight": 145.165,
"QED": 0.6597741445037938
} | C8H7N3 | ['[14*]c1ccccn1', '[14*]c1cc[nH]n1'] | [['[14*]c1ccccn1', '[14*]c1cc[nH]n1', ['14', '14']]] |
Cc1noc(CC2CC3CN(C(=O)c4cccn4C)CC3O2)n1 | {
"ESOL (logS)": -4.3743318,
"LogP": 1.18872,
"Molecular Weight": 316.3610000000001,
"QED": 0.8502070277769634
} | C16H20N4O3 | ['[14*]c1nc(C)no1', '[8*]C[8*]', '[5*]N1CC2CC([13*])OC2C1', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N1CC2CC([13*])OC2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[8*]C[8*]', '[5*]N1CC2CC([13*])OC2C1', ['8', '13']], ['[8*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
Cc1cnc(C(=O)Nc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)cn1 | {
"ESOL (logS)": -8.233983600000002,
"LogP": 5.309120000000004,
"Molecular Weight": 411.49000000000007,
"QED": 0.4197846456912995
} | C23H17N5OS | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1cc([16*])cs1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[14*]c1cc([16*])cs1', '[14*]c1nc2ccccc2[nH]1', ['14', '14']], ['[16*]c1cccc([16*])c1', '[14*]c1cc([16*])cs1', ['16', '16']]] |
O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1cccc(O)c1 | {
"ESOL (logS)": -5.9498522000000005,
"LogP": 2.3937,
"Molecular Weight": 339.3260000000001,
"QED": 0.7643514959717413
} | C18H14FN3O3 | ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(COC(=O)c1cc(F)ccc1Cl)NCc1ccc(F)cc1F | {
"ESOL (logS)": -7.529048000000001,
"LogP": 3.230500000000002,
"Molecular Weight": 357.71500000000003,
"QED": 0.8358521223956892
} | C16H11ClF3NO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
O=C(c1cccnc1)n1c(COc2ccccc2)nc2ccccc21 | {
"ESOL (logS)": -6.842269800000001,
"LogP": 3.698800000000002,
"Molecular Weight": 329.35900000000004,
"QED": 0.5727236399603037
} | C20H15N3O2 | ['[6*]C(=O)n1c([14*])nc2ccccc21', '[16*]c1cccnc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C(=O)n1c([14*])nc2ccccc21', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[6*]C(=O)n1c([14*])nc2ccccc21', ['8', '14']]] |
CC(C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccsc1 | {
"ESOL (logS)": -7.034992800000001,
"LogP": 2.7406000000000015,
"Molecular Weight": 338.454,
"QED": 0.911407456754738
} | C15H18N2O3S2 | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N(C)C', '[16*]c1ccsc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
Cc1cc(C(=O)COC(=O)Cn2c(=O)oc3ccccc32)c(C)n1Cc1ccccc1 | {
"ESOL (logS)": -9.349345000000003,
"LogP": 3.4872400000000026,
"Molecular Weight": 418.4490000000001,
"QED": 0.3389073935143498
} | C24H22N2O5 | ['[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(SC2=C(O)O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1 | {
"ESOL (logS)": -15.053348600000005,
"LogP": 8.048920000000006,
"Molecular Weight": 678.7950000000003,
"QED": 0.20767267435550132
} | C33H37F3N2O6S2 | ['[16*]c1cc([16*])c(C)cc1[16*]', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', '[8*]CC[8*]', '[16*]c1ccc(O)cc1', '[8*]C(C)C', '[8*]C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cn1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['5', '16']], ['[8*]CC[8*]', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', ['8', '13']], ['[8*]C(C)C', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[8*]C(C)(C)C',... |
FC(F)(F)c1cnc(/C=C/Nc2ccccc2Cl)c(Cl)c1 | {
"ESOL (logS)": -7.386168000000001,
"LogP": 5.490000000000002,
"Molecular Weight": 333.1400000000001,
"QED": 0.8033010404723809
} | C14H9Cl2F3N2 | ['[8*]C(F)(F)F', '[5*]N/C=C/c1ncc([16*])cc1Cl', '[16*]c1ccccc1Cl'] | [['[5*]N/C=C/c1ncc([16*])cc1Cl', '[16*]c1ccccc1Cl', ['5', '16']], ['[8*]C(F)(F)F', '[5*]N/C=C/c1ncc([16*])cc1Cl', ['8', '16']]] |
CCC(OC(=O)c1ccc(=O)n(C)n1)C(C)(C)c1ccccc1 | {
"ESOL (logS)": -6.856092,
"LogP": 2.693500000000001,
"Molecular Weight": 314.385,
"QED": 0.7961555646889265
} | C18H22N2O3 | ['[4*]C(CC)C([8*])(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(CC)C([8*])(C)C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[4*]C(CC)C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CCSc1ccc(N)c(C(=O)Nc2nc(C)cs2)c1 | {
"ESOL (logS)": -6.297938,
"LogP": 3.3980200000000007,
"Molecular Weight": 293.417,
"QED": 0.6694422440486474
} | C13H15N3OS2 | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccc(N)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(N)c([16*])c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc(N)c([16*])c1', ['11', '16']]] |
CCN(C(=O)CSc1nnc(C)n1N)C1CCCCC1 | {
"ESOL (logS)": -5.913434200000001,
"LogP": 1.5736199999999996,
"Molecular Weight": 297.4280000000001,
"QED": 0.659233168518717
} | C13H23N5OS | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc(C)n1N', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nnc(C)n1N', ['11', '14']]] |
Brc1ccc2c(c1)C(c1nc[nH]n1)NCC2 | {
"ESOL (logS)": -3.1161231999999996,
"LogP": 1.8022999999999996,
"Molecular Weight": 279.1410000000001,
"QED": 0.8366069611890993
} | C11H11BrN4 | ['Brc1ccc2c(c1)C(c1nc[nH]n1)NCC2'] | [] |
CCc1nc(C2CCCN2C(=O)c2ccc(C#N)c(C)n2)no1 | {
"ESOL (logS)": -4.970511,
"LogP": 2.1844,
"Molecular Weight": 311.345,
"QED": 0.861703020341791
} | C16H17N5O2 | ['[8*]CC', '[14*]c1noc([14*])n1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ccc(C#N)c(C)n1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C#N)c(C)n1', ['6', '14']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']]] |
CCC(C)(C)C1CCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 | {
"ESOL (logS)": -12.158049800000004,
"LogP": 6.7213000000000065,
"Molecular Weight": 564.1340000000001,
"QED": 0.26578517653109496
} | C30H38ClN7O2 | ['[8*]C(C)(C)CC', '[5*]N1CCCC1[13*]', '[9*]n1c([14*])nc2cc([14*])nc([14*])c21', '[14*]c1noc(=O)[nH]1', '[16*]c1cncc(Cl)c1', '[8*]C[8*]', '[15*][C@H]1CC[C@H](C)CC1'] | [['[5*]N1CCCC1[13*]', '[9*]n1c([14*])nc2cc([14*])nc([14*])c21', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc([14*])nc([14*])c21', ['8', '9']], ['[8*]C(C)(C)CC', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[15*][C@H]1CC[C@H](C)CC1', ['8', '15']], ['[9*]n1c([14*])nc2cc([14*])nc([14*])c21', '[14*]c1noc(=O)[nH]1',... |
O=C(CN(Cc1ccccc1)Cc1ccc2ccccc2c1)OCCN1CCOCC1 | {
"ESOL (logS)": -11.106891400000004,
"LogP": 3.7174000000000023,
"Molecular Weight": 418.5370000000003,
"QED": 0.4956901936142103
} | C26H30N2O3 | ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], [... |
CCC(COC(=O)Nc1cccc(C)c1)NC(=O)OCC(C)C | {
"ESOL (logS)": -8.956632600000002,
"LogP": 3.7043200000000027,
"Molecular Weight": 322.40500000000014,
"QED": 0.8021574662869988
} | C17H26N2O4 | ['[4*]CC([4*])CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[4*]CC([4*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]'... |
Cc1ccc(/C=C2/Sc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3NC2=O)cc1 | {
"ESOL (logS)": -7.290503800000003,
"LogP": 4.437720000000003,
"Molecular Weight": 456.5710000000002,
"QED": 0.5906324427980466
} | C26H24N4O2S | ['[7*]=Cc1ccc(C)cc1', '[7*]=C1Sc2ccc([16*])cc2NC1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[7*]=C1Sc2ccc([16*])cc2NC1=O', ['6', '16']], ['[7*]=Cc1ccc(C)cc1', '[7*]=C1Sc2ccc([16*])cc2NC1=O', ['7', '7']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.