smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(CC(=O)NC1CC1)C(=O)CCc1nc(C(C)(C)C)no1 | {
"ESOL (logS)": -6.449089399999999,
"LogP": 1.0367,
"Molecular Weight": 308.382,
"QED": 0.847905867119996
} | C15H24N4O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=C(Nc1cccnc1)C1CCN(Cc2nc3ccccc3[nH]2)CC1 | {
"ESOL (logS)": -6.2529662,
"LogP": 2.8086,
"Molecular Weight": 335.41100000000006,
"QED": 0.7687721294194614
} | C19H21N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
Cc1cc(NC(=O)NCc2ccc3c(c2)OCCCO3)on1 | {
"ESOL (logS)": -5.0321642,
"LogP": 2.4660200000000003,
"Molecular Weight": 303.31800000000004,
"QED": 0.9094284367067301
} | C15H17N3O4 | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCCO2', ['8', '16']]] |
O=C(CN1C(=O)CCc2cc(Br)ccc21)NC1CCCCCC1 | {
"ESOL (logS)": -6.461046600000003,
"LogP": 3.567300000000002,
"Molecular Weight": 379.2980000000003,
"QED": 0.8167899764405832
} | C18H23BrN2O2 | ['[1*]C(=O)CN1C(=O)CCc2cc(Br)ccc21', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)CN1C(=O)CCc2cc(Br)ccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']]] |
CC(C)COc1cc(NC(C)C)nc(C(C)C)n1 | {
"ESOL (logS)": -7.685231800000001,
"LogP": 3.4551000000000025,
"Molecular Weight": 251.374,
"QED": 0.8408137532660391
} | C14H25N3O | ['[4*]CC(C)C', '[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]C(C)C', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']]] |
CCC1CCC(OCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)CC1 | {
"ESOL (logS)": -9.7094928,
"LogP": 1.2913999999999992,
"Molecular Weight": 373.5340000000001,
"QED": 0.43135488708735564
} | C20H39NO5 | ['[8*]CC', '[15*]C1CCC([15*])CC1', '[3*]O[3*]', '[4*]CCCCCC[4*]', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[4*]CCCCCC[4*]', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']], ['[8*]CC', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
Cn1nnnc1NCc1ccc(-c2ccccc2Cl)o1 | {
"ESOL (logS)": -5.857729200000001,
"LogP": 2.7356000000000007,
"Molecular Weight": 289.72600000000006,
"QED": 0.7996055775340264
} | C13H12ClN5O | ['[14*]c1nnnn1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnnn1C', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
COc1cc(/C=C/c2cc(/C=C/c3cc(/N=N/c4ccc(Cl)cc4)c(O)c(OC)c3)n(CO)n2)cc(/N=N/c2ccc(Cl)cc2)c1O | {
"ESOL (logS)": -17.355565199999997,
"LogP": 9.739699999999992,
"Molecular Weight": 671.541,
"QED": 0.11918994701587475
} | C34H28Cl2N6O5 | ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c(/N=N/c2ccc(Cl)cc2)c1', '[7*]=Cc1cc(C=[7*])n([9*])n1', '[7*]=Cc1cc([16*])c(O)c(/N=N/c2ccc(Cl)cc2)c1', '[3*]OC', '[8*]CO'] | [['[3*]OC', '[7*]=Cc1cc([16*])c(O)c(/N=N/c2ccc(Cl)cc2)c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c(/N=N/c2ccc(Cl)cc2)c1', ['3', '16']], ['[7*]=Cc1cc([16*])c(O)c(/N=N/c2ccc(Cl)cc2)c1', '[7*]=Cc1cc(C=[7*])n([9*])n1', ['7', '7']], ['[7*]=Cc1cc(C=[7*])n([9*])n1', '[7*]=Cc1cc([16*])c(O)c(/N=N/c2ccc(Cl)cc2)c1', ['7'... |
CC(C)(C)c1ccc(O)c(C(O)c2ccncc2)c1 | {
"ESOL (logS)": -4.5802966000000005,
"LogP": 3.166400000000002,
"Molecular Weight": 257.33299999999997,
"QED": 0.8684921265628351
} | C16H19NO2 | ['[8*]C(C)(C)C', '[16*]c1ccc(O)c([16*])c1', '[8*]C([8*])O', '[16*]c1ccncc1'] | [['[8*]C(C)(C)C', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccncc1', ['8', '16']]] |
CCc1ncc(C(=O)O)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1 | {
"ESOL (logS)": -8.862598,
"LogP": 3.1964000000000006,
"Molecular Weight": 401.43000000000006,
"QED": 0.430407737783268
} | C21H19N7O2 | ['[8*]CC', '[14*]c1ncc([16*])c([14*])n1', '[6*]C(=O)O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']], ['[8*]CC', '[14*]c1ncc([16*])c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16... |
O=C(Cc1cn2ccsc2n1)NC[C@H]1C[C@@]12CCc1ccccc12 | {
"ESOL (logS)": -6.426095600000001,
"LogP": 2.9586000000000015,
"Molecular Weight": 337.44800000000004,
"QED": 0.7955076781909937
} | C19H19N3OS | ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1C[C@@]12CCc1ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']], ['[4*]C[8*]', '[15*][C@H]1C[C@@]12CCc1ccccc12', ['8', '15']]] |
O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 | {
"ESOL (logS)": -11.094803200000003,
"LogP": 6.6662000000000035,
"Molecular Weight": 496.3060000000002,
"QED": 0.22871680188514973
} | C24H15Cl2N3O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', '[14*]c1ccc([14*])o1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[14*]c1ccc([14*... |
Cc1cc(NC(=O)CN2CC(C)OC(C)C2)no1 | {
"ESOL (logS)": -3.883825999999999,
"LogP": 1.0307199999999999,
"Molecular Weight": 253.302,
"QED": 0.8710978963883776
} | C12H19N3O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']]] |
CCOC(=O)c1ccc(CNS(=O)(=O)c2c(C)ccc3nsnc23)o1 | {
"ESOL (logS)": -7.4670866,
"LogP": 2.2479200000000006,
"Molecular Weight": 381.43500000000006,
"QED": 0.6518126026644403
} | C15H15N3O5S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)ccc2nsnc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)ccc2nsnc12', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(Cc1ccccc1)C2=O | {
"ESOL (logS)": -5.398642000000001,
"LogP": 2.3848000000000003,
"Molecular Weight": 349.39000000000004,
"QED": 0.8935860542295674
} | C20H19N3O3 | ['[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2C', '[16*]c1ccc(O)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2C', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2C', '[16*]c1ccc(O)cc1', ['13', '16']]] |
COc1cccc2c1CCN2C(=O)Cc1nc(N2CCOCC2)cc(=O)n1C | {
"ESOL (logS)": -5.198602200000002,
"LogP": 0.7573000000000001,
"Molecular Weight": 384.4360000000002,
"QED": 0.7746230688391276
} | C20H24N4O4 | ['[3*]OC', '[5*]N1CCc2c([16*])cccc21', '[1*]C(=O)C[8*]', '[14*]c1cc(=O)n(C)c([14*])n1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2c([16*])cccc21', ['1', '5']], ['[3*]OC', '[5*]N1CCc2c([16*])cccc21', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)n(C)c([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1cc(=O)n(C)c([14*])n1', ['8', '14']]] |
CCCc1nnc2c(N(CC)CC)nc3ccccc3n12 | {
"ESOL (logS)": -6.9049558000000015,
"LogP": 3.076200000000002,
"Molecular Weight": 283.379,
"QED": 0.7216703919108495
} | C16H21N5 | ['[8*]CCC', '[14*]c1nc2ccccc2n2c([14*])nnc12', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccccc2n2c([14*])nnc12', ['5', '14']], ['[8*]CCC', '[14*]c1nc2ccccc2n2c([14*])nnc12', ['8', '14']]] |
CCCn1c(O)nnc1SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC | {
"ESOL (logS)": -9.308590800000001,
"LogP": 1.3833999999999997,
"Molecular Weight": 429.52400000000017,
"QED": 0.5726357135981545
} | C16H23N5O5S2 | ['[8*]CCC', '[9*]n1c([14*])nnc1O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N(C)C', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]CCC', '[9*]n1c([14*... |
CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCN=C(N)N | {
"ESOL (logS)": -16.021654599999998,
"LogP": 2.6912000000000025,
"Molecular Weight": 673.9029999999998,
"QED": 0.09574559503913013
} | C38H55N7O4 | ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1([15*])[15*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3CC1C2C', '[5*]N[5*]', '[4*]CCCCN=C(N)N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3CC1C2C', ['4', '5']], ['[4*]CCCCN=C(... |
O=C(O)CCCCCNC(=O)OCc1ccccc1 | {
"ESOL (logS)": -8.686329800000001,
"LogP": 2.557800000000001,
"Molecular Weight": 265.309,
"QED": 0.7081971999419411
} | C14H19NO4 | ['[4*]CCCCCC(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCCCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)/N=c1/sc(Cl)cn1-c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.9196098,
"LogP": 4.268200000000001,
"Molecular Weight": 350.749,
"QED": 0.8115184489868202
} | C13H10ClF3N2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)/N=c1/sc(Cl)cn1[9*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)/N=c1/sc(Cl)cn1[9*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)/N=c1/sc(Cl)cn1[9*]', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1ccc(CNC(=O)C(CCN)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -11.346213600000002,
"LogP": 4.926520000000004,
"Molecular Weight": 453.63000000000017,
"QED": 0.5086337328442317
} | C30H35N3O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])CCN', '[5*]N1CCC(=[7*])CC1', '[7*]=C(c1ccccc1)c1ccccc1'] | [['[1*]C(=O)C([4*])CCN', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CCN', '[5*]N1CCC(=[7*])CC1', ['4', '5']], ['[5*]N1CCC(=[7*])CC1', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1ccc2c(C)cc3nnc(SCC(=O)N(C)C)n3c2c1 | {
"ESOL (logS)": -5.951847200000001,
"LogP": 2.3798200000000005,
"Molecular Weight": 330.41300000000007,
"QED": 0.6875015884156469
} | C16H18N4O2S | ['[3*]OC', '[14*]c1nnc2cc(C)c3ccc([16*])cc3n12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[14*]c1nnc2cc(C)c3ccc([16*])cc3n12', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2cc(C)c3ccc([16*])cc3n12', ['11', '14']]] |
C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NCC)cc2)c2cccc(OC)c2)C[C@H]1C | {
"ESOL (logS)": -10.636214000000002,
"LogP": 4.114900000000004,
"Molecular Weight": 421.58500000000015,
"QED": 0.6516444916029418
} | C26H35N3O2 | ['[4*]CC=C', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC=C', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', ['4', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]... |
COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CC(=O)O)c2C)cc1 | {
"ESOL (logS)": -9.315520200000002,
"LogP": 4.403940000000002,
"Molecular Weight": 460.4900000000003,
"QED": 0.34782022814777763
} | C25H24N4O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[7*]=C1C(=O)Nc2cc([16*])ccc21', '[7*]=Cc1[nH]c(C)c([16*])c1C', '[8*]CC(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[7*]=C1C(=O)Nc2cc([16*])ccc21', ['5', '16']], ['[7*]=C1C(=O)Nc2cc([16*])ccc21', '[7*]=Cc1[nH]c(C)c([16*])c1C', ['7'... |
Cc1cccc(C(C)C)c1NC(=O)COC(=O)Cc1ccsc1 | {
"ESOL (logS)": -8.464631,
"LogP": 3.904320000000002,
"Molecular Weight": 331.437,
"QED": 0.8167329820078123
} | C18H21NO3S | ['[16*]c1cccc(C)c1[16*]', '[8*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[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*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc(C)c1[16*]', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
C[C@H]1CN(Cc2cccc(O)c2)CC[C@@]1(C)c1cccc(C(N)=O)c1 | {
"ESOL (logS)": -6.641600200000001,
"LogP": 3.290800000000001,
"Molecular Weight": 338.451,
"QED": 0.8988088802726432
} | C21H26N2O2 | ['[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', '[4*]C[8*]', '[16*]c1cccc(O)c1', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1C | {
"ESOL (logS)": -4.6129902000000005,
"LogP": 2.7419000000000002,
"Molecular Weight": 316.386,
"QED": 0.7936249557450975
} | C15H16N4O2S | ['[1*]C(=O)CC', '[5*]N1c2ccccc2-c2nnc([14*])nc2OC1C', '[11*]SC'] | [['[1*]C(=O)CC', '[5*]N1c2ccccc2-c2nnc([14*])nc2OC1C', ['1', '5']], ['[11*]SC', '[5*]N1c2ccccc2-c2nnc([14*])nc2OC1C', ['11', '14']]] |
O=c1c(C(F)(F)F)cccn1CCn1c(=O)oc2ccccc21 | {
"ESOL (logS)": -5.2997756,
"LogP": 2.475200000000001,
"Molecular Weight": 324.25800000000004,
"QED": 0.743584485380893
} | C15H11F3N2O3 | ['[9*]n1cccc([16*])c1=O', '[8*]C(F)(F)F', '[8*]CC[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[8*]CC[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1cccc([16*])c1=O', ['8', '16']]] |
O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -5.308002200000001,
"LogP": 1.4145999999999999,
"Molecular Weight": 335.29100000000005,
"QED": 0.6216463857141795
} | C15H14FN3O5 | ['[9*]n1cc(F)c(=O)n([9*])c1=O', '[13*]C1CCCO1', '[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[8*]C[8*]', '[9*]n1cc(F)c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[9*]n1cc(F)c(=O)n([9*])c1=O', '[13*]C1CCCO1', ['9', '13']]] |
O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccsc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccsc1 | {
"ESOL (logS)": -21.706141999999993,
"LogP": 11.393199999999988,
"Molecular Weight": 945.2300000000004,
"QED": 0.11860593934669461
} | C52H44N6O4S4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', '[14*]c1cnc([14*])s1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1cnc([14*])s1', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1cc... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ... |
CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cccc1OCC | {
"ESOL (logS)": -15.843942600000005,
"LogP": 6.889220000000008,
"Molecular Weight": 361.5700000000001,
"QED": 0.38843628232033406
} | C23H39NO2 | ['[1*]C(=O)C(C)(C)CCCCCCCCCC', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C(C)(C)CCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']]] |
O=C(CSc1nc(O)c2c(-c3ccccc3)csc2n1)N1CCCCC1 | {
"ESOL (logS)": -7.354341800000003,
"LogP": 4.1685000000000025,
"Molecular Weight": 385.5140000000003,
"QED": 0.5393077722278462
} | C19H19N3O2S2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(O)c2c([16*])csc2n1', '[16*]c1ccccc1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(O)c2c([16*])csc2n1', ['11', '14']], ['[14*]c1nc(O)c2c([16*])csc2n1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(NCCCn1cccn1)Nc1ccc(CN2CCCC2=O)cc1 | {
"ESOL (logS)": -8.137672000000002,
"LogP": 2.2173,
"Molecular Weight": 341.4150000000002,
"QED": 0.7580088583352018
} | C18H23N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16... |
NC(=O)c1ccsc1NC(=O)Cc1csc2ccccc12 | {
"ESOL (logS)": -6.408750400000001,
"LogP": 3.2429000000000014,
"Molecular Weight": 316.407,
"QED": 0.7753109671735087
} | C15H12N2O2S2 | ['[6*]C(N)=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1csc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1csc2ccccc12', ['8', '16']]] |
NC(=O)NC(CC(=O)Nc1nncs1)c1ccccc1F | {
"ESOL (logS)": -5.8215232,
"LogP": 1.4154,
"Molecular Weight": 309.326,
"QED": 0.7753010184065207
} | C12H12FN5O2S | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[14*]c1nncs1', '[16*]c1ccccc1F'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1ccc(C)cc1CC(=O)Cc1cccs1 | {
"ESOL (logS)": -7.110454200000001,
"LogP": 3.4194200000000023,
"Molecular Weight": 260.35799999999995,
"QED": 0.8230847124463431
} | C15H16O2S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[8*]CC(=O)C[8*]', '[14*]c1cccs1'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[8*]CC(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[8*]CC(=O)C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
COc1c(CN2CCC(Oc3cccc(Cl)c3)C2)c(C)nn1C | {
"ESOL (logS)": -7.2097836000000015,
"LogP": 3.043820000000001,
"Molecular Weight": 335.83500000000015,
"QED": 0.8416431738510299
} | C17H22ClN3O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']]] |
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)c1C | {
"ESOL (logS)": -9.612569600000002,
"LogP": 3.578420000000002,
"Molecular Weight": 483.57500000000033,
"QED": 0.4864311907511541
} | C22H21N5O4S2 | ['[14*]c1onc(C)c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2c(cc1C#N)CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc(C)c1C', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2c(cc1C#N)CCC2', ['11', '14']]... |
CCCN1[C@H]2CC[C@H]1CC(c1cc(OC)c(OC)c(OC)c1)C2 | {
"ESOL (logS)": -8.411223000000001,
"LogP": 3.8328000000000033,
"Molecular Weight": 319.44500000000005,
"QED": 0.7971228756332687
} | C19H29NO3 | ['[4*]CCC', '[5*]N1[C@H]2CC[C@H]1CC([15*])C2', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CCC', '[5*]N1[C@H]2CC[C@H]1CC([15*])C2', ['4', '5']], ['[5*]N1[C@H]2CC[C@H]1CC([15*])C2', '[16*]c1cc([16*])c([16*])c([16*])c... |
CC(=O)OC(C)OC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[Na+] | {
"ESOL (logS)": -5.725189600000005,
"LogP": -3.664599999999994,
"Molecular Weight": 494.4980000000002,
"QED": 0.14930277280161255
} | C20H27N2NaO9S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C([4*])C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1OCC[C@H]1[15*]', '[11*]SC1=C(C(=O)[O-])N2C(=O)[C@H]([15*])C2[C@H]1C', '[8*][C@@H](C)O', '[Na+]'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C([4*])C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1OCC[C@H]1[15*]', ['8', '13']], ['[8*][... |
COc1ccc(F)cc1CN1CCCCS1(=O)=O | {
"ESOL (logS)": -4.665376799999999,
"LogP": 1.7599,
"Molecular Weight": 273.32899999999995,
"QED": 0.84277170366287
} | C12H16FNO3S | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]C[8*]', '[5*]N1CCCCS1(=O)=O'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCCS1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
O=C1C2C3c4ccccc4C(Br)(c4ccccc43)C2C(=O)N1c1ccccc1O | {
"ESOL (logS)": -5.789162000000003,
"LogP": 4.295400000000003,
"Molecular Weight": 446.3000000000001,
"QED": 0.44830116441090684
} | C24H16BrNO3 | ['[10*]N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O', '[16*]c1ccccc1O'] | [['[10*]N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O', '[16*]c1ccccc1O', ['10', '16']]] |
COC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(F)c2)c1C | {
"ESOL (logS)": -6.1988622000000015,
"LogP": 2.9142400000000013,
"Molecular Weight": 305.30500000000006,
"QED": 0.8818804981518029
} | C16H16FNO4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2nc(C)cc(N3CCCC3)n2)cc1 | {
"ESOL (logS)": -9.913504800000004,
"LogP": 4.246640000000003,
"Molecular Weight": 453.56800000000027,
"QED": 0.5520613294952343
} | C23H27N5O3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', '[5*]N1CCCC1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc... |
O=S(=O)(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1 | {
"ESOL (logS)": -4.386847600000001,
"LogP": 1.9192,
"Molecular Weight": 342.2180000000001,
"QED": 0.9068419697003072
} | C12H12BrN3O2S | ['[12*]S(=O)(=O)c1ccc(Br)cc1', '[5*]N1CCc2nc[nH]c2C1'] | [['[5*]N1CCc2nc[nH]c2C1', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']]] |
CNC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1 | {
"ESOL (logS)": -3.3669730000000007,
"LogP": 1.8272999999999997,
"Molecular Weight": 295.7700000000001,
"QED": 0.8591900272137245
} | C14H18ClN3O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
COCCOc1cc(NC(=O)N2CCCCc3ccc(C=O)nc32)ncc1C#N | {
"ESOL (logS)": -7.8168892,
"LogP": 2.560780000000001,
"Molecular Weight": 395.4190000000001,
"QED": 0.5898079674441071
} | C20H21N5O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1cc([16*])c(C#N)cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCc2ccc(C=O)nc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCc2ccc(C=O)nc21', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c(C#N)cn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])c(C#N)cn1', ['5', '14']]] |
CN1CCN(C(=O)c2cnccn2)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)C1 | {
"ESOL (logS)": -6.004263200000001,
"LogP": 0.46349999999999975,
"Molecular Weight": 467.4610000000002,
"QED": 0.4910302353176785
} | C22H22FN7O4 | ['[5*]N1CCN(C)CC1[13*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[14*]c1nc([14*])c(O)c(=O)[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(O)c(=O)[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[5*]N1CCN(C)CC1... |
CCOC(=O)N1CCC(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)CC1 | {
"ESOL (logS)": -6.431485800000003,
"LogP": 2.4836,
"Molecular Weight": 418.51900000000035,
"QED": 0.8213416802982595
} | C20H26N4O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCOCC1', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc2... |
CCOC(=O)C1(C)CC[NH+](Cc2csc(-c3cccs3)n2)CC1 | {
"ESOL (logS)": -6.973816400000002,
"LogP": 2.6197000000000017,
"Molecular Weight": 351.5170000000001,
"QED": 0.8423740846558798
} | C17H23N2O2S2+ | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*][NH+]1CCC([15*])(C)CC1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])(C)CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*][NH+]1CCC([15*])(C)CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
O=C(CCc1ccccc1)OCC(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -8.1433218,
"LogP": 3.526600000000002,
"Molecular Weight": 307.349,
"QED": 0.5596483215607853
} | C19H17NO3 | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C(=O)NCC(=O)Nc2ccccc2)cc1C | {
"ESOL (logS)": -5.969848800000001,
"LogP": 2.671940000000001,
"Molecular Weight": 282.3430000000001,
"QED": 0.9054565592606842
} | C17H18N2O2 | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']]] |
Nc1nc(N2CCOCC2)c2sc(-c3ccccc3)nc2n1 | {
"ESOL (logS)": -4.1034162,
"LogP": 2.1721000000000004,
"Molecular Weight": 313.386,
"QED": 0.7811136699704158
} | C15H15N5OS | ['[14*]c1nc2nc(N)nc([14*])c2s1', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[5*]N1CCOCC1', '[14*]c1nc2nc(N)nc([14*])c2s1', ['5', '14']], ['[14*]c1nc2nc(N)nc([14*])c2s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(CSc1nc2ccccc2o1)Nc1cn[nH]c1 | {
"ESOL (logS)": -5.476162,
"LogP": 2.2817,
"Molecular Weight": 274.305,
"QED": 0.7129818834214691
} | C12H10N4O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2o1', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2o1', ['11', '14']]] |
O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(F)cc3)CC2)CC1 | {
"ESOL (logS)": -9.454022000000004,
"LogP": 3.986900000000004,
"Molecular Weight": 482.6250000000004,
"QED": 0.5319228719305708
} | C26H31FN4O2S | ['[12*]S(=O)(=O)c1cncc2ccccc12', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cncc2ccccc12', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(C)c1nc(CC(=O)Oc2ccc3cn[nH]c3c2)cs1 | {
"ESOL (logS)": -6.345767200000001,
"LogP": 3.2909000000000015,
"Molecular Weight": 301.37100000000004,
"QED": 0.5928559437125134
} | C15H15N3O2S | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1', ['3', '16']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCc1cccc(NC(=O)CNC(=O)NCC(C)C)c1 | {
"ESOL (logS)": -7.0195826,
"LogP": 2.1426999999999996,
"Molecular Weight": 277.368,
"QED": 0.7453060553151428
} | C15H23N3O2 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCC(=O)Nc1cccc(C(=O)N(CC)CC)c1 | {
"ESOL (logS)": -7.5401246,
"LogP": 2.9072000000000013,
"Molecular Weight": 262.35299999999995,
"QED": 0.8565951532909882
} | C15H22N2O2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc2c(c1)[C@@]1(C)CCN(C)C(C2)[C@@]1(C)CCC(C)=O | {
"ESOL (logS)": -6.818651400000002,
"LogP": 3.5886000000000022,
"Molecular Weight": 315.4570000000001,
"QED": 0.8502206330365142
} | C20H29NO2 | ['[3*]OC', '[15*][C@]1(C)C2Cc3ccc([16*])cc3[C@@]1(C)CCN2C', '[8*]CCC(C)=O'] | [['[3*]OC', '[15*][C@]1(C)C2Cc3ccc([16*])cc3[C@@]1(C)CCN2C', ['3', '16']], ['[8*]CCC(C)=O', '[15*][C@]1(C)C2Cc3ccc([16*])cc3[C@@]1(C)CCN2C', ['8', '15']]] |
Cc1cccc(-c2n[nH]cc2-c2ccc3nccnc3c2)n1 | {
"ESOL (logS)": -4.907322800000001,
"LogP": 3.3903200000000018,
"Molecular Weight": 287.3260000000001,
"QED": 0.6133535152817364
} | C17H13N5 | ['[14*]c1cccc(C)n1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc2nccnc2c1'] | [['[14*]c1cccc(C)n1', '[14*]c1n[nH]cc1[16*]', ['14', '14']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc2nccnc2c1', ['16', '16']]] |
CC1CN(Cc2ccc(F)cc2F)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1 | {
"ESOL (logS)": -6.780659200000001,
"LogP": 2.8253000000000004,
"Molecular Weight": 429.47100000000023,
"QED": 0.6904109662771545
} | C22H25F2N5O2 | ['[5*]N1CC([15*])C(C)C1', '[4*]C[8*]', '[16*]c1ccc(F)cc1F', '[14*]c1nn2c([14*])ncc2c(=O)[nH]1', '[15*]C1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C(C)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[14*]c1nn2c([14*])ncc2c(=O)[nH]1', '[5*]N1CC([15*])C(C)C1', ['14', '15']], ['[14*]c1nn2c([14*])ncc2c(=O)[nH]1', '[15*]C1CCOCC1', ['14', '15']]] |
COC(=O)c1cc(NC(=N)N=C(N)N)cc(C(=O)OC)c1 | {
"ESOL (logS)": -3.2086726999999997,
"LogP": -0.12012999999999985,
"Molecular Weight": 293.283,
"QED": 0.34395467370634764
} | C12H15N5O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[5*]NC(=N)N=C(N)N', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]NC(=N)N=C(N)N', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']]] |
Cc1ccc(OCC(=O)ON=C2CCCCCCCCCCC(=O)OCCC2)cc1 | {
"ESOL (logS)": -8.464727800000006,
"LogP": 5.511020000000006,
"Molecular Weight": 417.5460000000003,
"QED": 0.3667271542108135
} | C24H35NO5 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]ON=C1CCCCCCCCCCC(=O)OCCC1'] | [['[1*]C(=O)C[4*]', '[3*]ON=C1CCCCCCCCCCC(=O)OCCC1', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']]] |
CC(C)(C)C(=O)SNC(=O)c1ccccc1 | {
"ESOL (logS)": -3.4489078000000006,
"LogP": 2.6373000000000006,
"Molecular Weight": 237.324,
"QED": 0.7636921755360896
} | C12H15NO2S | ['[5*]NSC(=O)C(C)(C)C', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NSC(=O)C(C)(C)C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
C/C=C/c1ccc(OCC=C(C)C)c(OC)c1 | {
"ESOL (logS)": -7.414581600000002,
"LogP": 4.073300000000003,
"Molecular Weight": 232.32299999999998,
"QED": 0.7122693160989895
} | C15H20O2 | ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)C', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', ['7', '7']], ['[4*]CC=[7*]', '[7*]=C(C)C', ['7', '7']]] |
CC(C)N(C(=O)COc1ccc2ccc(=O)oc2c1)C(C)C | {
"ESOL (logS)": -6.931655600000001,
"LogP": 2.8172000000000006,
"Molecular Weight": 303.35800000000006,
"QED": 0.7969404617436713
} | C17H21NO4 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']]] |
O=C(O)C[C@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)nn1)c1cccc(Cl)c1 | {
"ESOL (logS)": -11.257841000000003,
"LogP": 4.132500000000003,
"Molecular Weight": 453.9300000000002,
"QED": 0.4433207681470469
} | C23H24ClN5O3 | ['[4*][C@H]([8*])CC(=O)O', '[5*]N[5*]', '[14*]c1ccc([14*])nn1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1ccc2c(n1)NCCC2', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[4*][C@H]([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1ccc2c(n1)NCCC2', ['8', '14']], ['[4*][C@H]([8*])CC(=O)O', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COC(=O)c1ccc(F)c(NCc2noc(C(C)C)n2)c1 | {
"ESOL (logS)": -6.616851600000001,
"LogP": 2.7308000000000012,
"Molecular Weight": 293.298,
"QED": 0.854053791737536
} | C14H16FN3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cc1cc(=O)oc2c3c(cc(OCC(=O)NCc4cccnc4)c12)OC(C)(C)CC3 | {
"ESOL (logS)": -7.686403400000002,
"LogP": 3.2952200000000014,
"Molecular Weight": 408.4540000000002,
"QED": 0.651708424809113
} | C23H24N2O5 | ['[16*]c1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
C#CCNC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 | {
"ESOL (logS)": -5.319154600000001,
"LogP": 2.0507,
"Molecular Weight": 349.22800000000007,
"QED": 0.8495670040021686
} | C16H17BrN2O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
C=CCn1c(Oc2ccc(F)cc2F)nc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -5.5623418000000004,
"LogP": 1.6902,
"Molecular Weight": 348.3090000000001,
"QED": 0.672954022301932
} | C16H14F2N4O3 | ['[8*]CC=C', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[8*]CC=C', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
Cn1c(CCNC(=O)Cc2ccccc2Cl)nc2cccnc21 | {
"ESOL (logS)": -6.8381316000000005,
"LogP": 2.5230999999999995,
"Molecular Weight": 328.80300000000005,
"QED": 0.7826115213891229
} | C17H17ClN4O | ['[14*]c1nc2cccnc2n1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc2cccnc2n1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@@H](n3cc(CCc4ccccc4)nn3)CN2C1=O | {
"ESOL (logS)": -12.210471799999997,
"LogP": -0.31710000000000305,
"Molecular Weight": 938.1039999999998,
"QED": 0.09390525439437021
} | C47H63N13O8 | ['[8*][C@H](C)CC', '[13*][C@H]1CCCCNC(=O)CC[C@H](N)C(=O)N[C@H]([13*])C(=O)N[C@H]([13*])C(=O)N2C[C@H]([15*])C[C@@H]2C(=O)N[C@H]([13*])C(=O)N1', '[8*]CC(N)=O', '[6*]C(N)=O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[9*]n1cc([14*])nn1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[6*]C(N)=O', '[13*][C@H]1CCCCNC(=O)CC[C@H](N)C(=O)N[C@H]([13*])C(=O)N[C@H]([13*])C(=O)N2C[C@H]([15*])C[C@@H]2C(=O)N[C@H]([13*])C(=O)N1', ['6', '13']], ['[8*][C@H](C)CC', '[13*][C@H]1CCCCNC(=O)CC[C@H](N)C(=O)N[C@H]([13*])C(=O)N[C@H]([13*])C(=O)N2C[C@H]([15*])C[C@@H]2C(=O)N[C@H]([13*])C(=O)N1', ['8', '13']], ['[8*]CC(... |
Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)NCCC1=CCCCC1 | {
"ESOL (logS)": -11.660808200000004,
"LogP": 6.422000000000004,
"Molecular Weight": 482.41100000000034,
"QED": 0.2682004176834221
} | C26H25Cl2N3O2 | ['[14*]c1[nH]c(N)c([16*])c1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[6*]C([6*])=O', '[14*]c1[nH]c(N)c([16*])c1[16*]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(N)c([16*])c1[16*]', ['6', '16']], ['[14*]c1[nH]c(N)c([16*])c1[16*]', '[16*]c1ccc(C... |
C[C@@H](O)CNC(=O)C(=O)Nc1ccccc1OCC(F)(F)F | {
"ESOL (logS)": -5.7334714,
"LogP": 1.0631999999999997,
"Molecular Weight": 320.267,
"QED": 0.7081469789664487
} | C13H15F3N2O4 | ['[4*]C[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccn1 | {
"ESOL (logS)": -8.2759544,
"LogP": 3.690080000000002,
"Molecular Weight": 333.4200000000001,
"QED": 0.508208123365338
} | C18H15N5S | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1ccccn1', ['14', '14']]] |
CN(Cc1cccs1)C(=O)Cn1cc(NC(=O)C(C)(C)C)cn1 | {
"ESOL (logS)": -6.847873000000001,
"LogP": 2.5878000000000005,
"Molecular Weight": 334.44500000000005,
"QED": 0.9137085263705538
} | C16H22N4O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
C[C@H]1OCC[C@@H]1C(=O)Nc1sc2c(c1C(=O)[O-])CCC2 | {
"ESOL (logS)": -4.0961764,
"LogP": 0.9637999999999998,
"Molecular Weight": 294.3520000000001,
"QED": 0.9004918135500014
} | C14H16NO4S- | ['[15*][C@H]1CCO[C@@H]1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', '[6*]C(=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@H]1CCO[C@@H]1C', ['6', '15']], ['[6*]C(=O)[O-]', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']]] |
CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCCC1O[C@H]3[C@H]4C[C@@H]([C@H]3O1)[C@@H](C(=O)NCCNC(=N)N)[C@@H]4C(=O)NCCNC(=N)N)C2=O.Cl.Cl | {
"ESOL (logS)": -23.744467999999998,
"LogP": 4.193040000000003,
"Molecular Weight": 875.9439999999998,
"QED": 0.033149767701585967
} | C42H64Cl2N10O6 | ['[4*]CCC', '[5*]N[5*]', '[10*]N1C(=O)c2cccc3c([16*])ccc(c23)C1=O', '[8*]CCCCCCCCCCC[8*]', '[13*]C1O[C@@H]2[C@@H]3C[C@@H]([C@@H]([15*])[C@@H]3[15*])[C@@H]2O1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]NC(=N)N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]NC(=N)N', 'Cl', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[5*]N[5*]', '[10*]N1C(=... |
NS(=O)(=O)c1ccc(NC(=O)NCCc2c(F)cccc2F)cc1 | {
"ESOL (logS)": -6.5924012,
"LogP": 1.9764000000000002,
"Molecular Weight": 355.366,
"QED": 0.7641875727288509
} | C15H15F2N3O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
Cn1c(N)c(C(=O)COC(=O)COc2ccc(Br)cc2)c(=O)n(C)c1=O | {
"ESOL (logS)": -6.409750599999999,
"LogP": 0.23359999999999892,
"Molecular Weight": 426.22300000000007,
"QED": 0.5184916385361983
} | C16H16BrN3O6 | ['[16*]c1c(N)n(C)c(=O)n(C)c1=O', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1c(N)n(C)c(=O)n(C)c1=O', ['6', '16']]] |
COc1cccc(C(=O)NCCCCCCCCCCCCNC(=O)c2cccc(OC)c2OC)c1OC | {
"ESOL (logS)": -20.292412000000006,
"LogP": 5.781800000000006,
"Molecular Weight": 528.6900000000003,
"QED": 0.22446760653852885
} | C30H44N2O6 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCCCCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]CCCCCCCCC... |
CNC(=O)CN1CCN(C(=O)Cc2ccc3ccccc3c2)CC1 | {
"ESOL (logS)": -5.355229400000001,
"LogP": 1.2725000000000006,
"Molecular Weight": 325.4120000000001,
"QED": 0.9210549678185017
} | C19H23N3O2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
CCN(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -8.789343400000003,
"LogP": 3.4860000000000024,
"Molecular Weight": 447.60700000000026,
"QED": 0.42509225870459894
} | C20H21N3O3S3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc([14*])c2ccccc2n1', '[14*]c1cccs1', '[15*]C1CCS(=O)(=O)C1'] | [['[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*]C1CCS(=O)(=O)C1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nc([14*])c2ccccc2n1', ['11', '14']], ['[14*]c1nc([14*])c2ccccc2n1', '[14*]c1cccs1', ['14', '14'... |
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O.O=S(=O)(O)O | {
"ESOL (logS)": -11.853790600000004,
"LogP": 2.3461000000000007,
"Molecular Weight": 654.7980000000005,
"QED": 0.1586655121119849
} | C30H42N10O5S | ['[5*]N(C)C', '[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[8*]C[8*]', '[9*]n1cncn1', '[5*]N(C)C', '[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[8*]C[8*]', '[9*]n1cncn1', 'O', 'O=S(=O)(O)O'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]c... |
CC(C)CNC(=O)[C@@H](N)Cc1ccc(O[P@@]2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1 | {
"ESOL (logS)": -9.765865000000002,
"LogP": 1.6955000000000005,
"Molecular Weight": 503.5000000000003,
"QED": 0.3652486593826421
} | C22H30N7O5P | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[P@@]1(=O)CO[C@@H]([13*])CO1', '[8*]C[8*]', '[9*]n1cnc2c(N)ncnc21'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[P@@]1(=O)CO[C@@H]([13*])CO1', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cnc2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[3*]O[P@@]1(=O)CO[C@@H]([13*])CO1', ['8', '13']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16... |
COc1ncc2cc1NS(=O)(=O)CCCNC(=O)c1ccc3c(c1)N2CCO3 | {
"ESOL (logS)": -3.4359946,
"LogP": 1.4958999999999998,
"Molecular Weight": 404.44800000000015,
"QED": 0.741044696617427
} | C18H20N4O5S | ['[3*]OC', '[14*]c1ncc2cc1NS(=O)(=O)CCCNC(=O)c1ccc3c(c1)N2CCO3'] | [['[3*]OC', '[14*]c1ncc2cc1NS(=O)(=O)CCCNC(=O)c1ccc3c(c1)N2CCO3', ['3', '14']]] |
Cc1ccnc(N2CCC(C(=O)NCC3CCCO3)CC2)n1 | {
"ESOL (logS)": -5.108113400000001,
"LogP": 1.2966199999999997,
"Molecular Weight": 304.39400000000006,
"QED": 0.9078591661205739
} | C16H24N4O2 | ['[14*]c1nccc(C)n1', '[5*]N1CCC([15*])CC1', '[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']], ['[5*]N1CCC([15*])CC1', '[14*]c1nccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
COc1ccc(C2N(C)c3ccccc3N2C)cc1OC | {
"ESOL (logS)": -5.630843800000002,
"LogP": 3.2886000000000024,
"Molecular Weight": 284.35900000000004,
"QED": 0.8632279086683884
} | C17H20N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*]C1N(C)c2ccccc2N1C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[13*]C1N(C)c2ccccc2N1C', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
COc1cc(CN2CCC(COCc3ccccc3)CC2)cc(OC)c1 | {
"ESOL (logS)": -10.303501600000004,
"LogP": 4.132600000000004,
"Molecular Weight": 355.4780000000002,
"QED": 0.7122725523795947
} | C22H29NO3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cc([... |
CCc1ccc(OCC(O)CN2CCN(CC)CC2)cc1 | {
"ESOL (logS)": -7.527528599999999,
"LogP": 1.6261999999999996,
"Molecular Weight": 292.42299999999994,
"QED": 0.828414608068691
} | C17H28N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(CC2CN(Cc3cc(C)c(C)o3)CCO2)cc1 | {
"ESOL (logS)": -7.3411408000000025,
"LogP": 3.3485400000000025,
"Molecular Weight": 315.41300000000007,
"QED": 0.8473810094117741
} | C19H25NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[14*]c1cc(C)c(C)o1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1cc(C)c(C)o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC1CN(C(=O)c2cnn(Cc3ccccc3)c2C2CC2)CCO1 | {
"ESOL (logS)": -7.308195800000003,
"LogP": 3.059800000000002,
"Molecular Weight": 339.4390000000002,
"QED": 0.8410274377033354
} | C20H25N3O2 | ['[8*]CC', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[8*]CC', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCOC(=O)/C=C(/C(=O)OCC)n1cnc2c(=O)[nH]c(NC(C)=O)nc21 | {
"ESOL (logS)": -5.835059,
"LogP": 0.045100000000000195,
"Molecular Weight": 363.33000000000004,
"QED": 0.5405012121054092
} | C15H17N5O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[1*]C(=O)C(=[7*])n1cnc2c(=O)[nH]c([14*])nc21', '[3*]O[3*]', '[4*]CC', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])n1cnc2c(=O)[nH]c([14*])nc21', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[1*]C(=O)C(=[7*])n1cnc2c(=O)[nH]c([14*])nc21', ['5', '14']], ['[1*]C... |
CC(C)COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C | {
"ESOL (logS)": -10.597712600000001,
"LogP": 2.6563999999999997,
"Molecular Weight": 465.5130000000001,
"QED": 0.5448369725195369
} | C21H34F3N3O5 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](C(=O)C(F)(F)F)C(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C(=O)C(F)... |
COc1ccc(-c2csc(C(C#N)C(=O)c3cccc(C)n3)n2)cc1 | {
"ESOL (logS)": -7.838059000000003,
"LogP": 4.0122000000000035,
"Molecular Weight": 349.415,
"QED": 0.6505155903897433
} | C19H15N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[6*]C(=O)C([8*])C#N', '[14*]c1cccc(C)n1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C([8*])C#N', '[14*]c1cccc(C)n1', ['6', '14']], ['[6*]C(=O)C([8*])C#N', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 | {
"ESOL (logS)": -10.402062,
"LogP": 2.6789999999999994,
"Molecular Weight": 561.6600000000002,
"QED": 0.3324106537331939
} | C30H31N3O6S | ['[3*]OC', '[1*]C([6*])=O', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N[C@]([13*])(C)[C@H]2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N[C@]([13*])(C)[C@H]2C1=O', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N[C@]([13*])(C)[C@H]2C1=O', ['8',... |
CCc1noc(-c2ccc(C)c(NC(=O)c3scnc3C3CC3)c2)n1 | {
"ESOL (logS)": -7.9174776000000024,
"LogP": 4.193620000000003,
"Molecular Weight": 354.4350000000001,
"QED": 0.7427107039699195
} | C18H18N4O2S | ['[8*]CC', '[14*]c1noc([14*])n1', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
CC(C)NC(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1 | {
"ESOL (logS)": -5.321485999999999,
"LogP": 0.5594999999999999,
"Molecular Weight": 294.3549999999999,
"QED": 0.8606271486433483
} | C14H22N4O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])n(C)n1', ['3', '14']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']]] |
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