smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(F)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -6.814960800000001,
"LogP": 4.684700000000002,
"Molecular Weight": 344.1290000000001,
"QED": 0.625997241611294
} | C13H8Cl2FN3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[16*]c1ccc(F)c([N+](=O)[O-])c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([N+](=O)[O-])c1', ['5', '16']]] |
COc1cc(C(C)NC(=O)NCc2ccccc2)cc(OC)c1OC | {
"ESOL (logS)": -8.821212200000002,
"LogP": 3.272800000000002,
"Molecular Weight": 344.4110000000002,
"QED": 0.8087536652451343
} | C19H24N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']],... |
O=C(CCc1cscn1)Nc1cc(C(F)(F)F)ccc1O | {
"ESOL (logS)": -6.5315288,
"LogP": 3.438800000000001,
"Molecular Weight": 316.30400000000003,
"QED": 0.8494669193802201
} | C13H11F3N2O2S | ['[1*]C(=O)CC[8*]', '[14*]c1cscn1', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1cscn1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
Cn1cc(C2=NC[C@@]3(CN4CCC3CC4)O2)c2ccccc21 | {
"ESOL (logS)": -3.6716781999999997,
"LogP": 2.4195,
"Molecular Weight": 295.38599999999997,
"QED": 0.8084916406741423
} | C18H21N3O | ['Cn1cc(C2=NC[C@@]3(CN4CCC3CC4)O2)c2ccccc21'] | [] |
COc1cc(Cl)cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)C(C)C)c1 | {
"ESOL (logS)": -19.971727800000004,
"LogP": 6.004840000000007,
"Molecular Weight": 714.303,
"QED": 0.10636250543863336
} | C41H48ClN3O6 | ['[3*]OC', '[16*]c1cc([16*])cc(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C(C... |
COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(N(C)C)cc1 | {
"ESOL (logS)": -12.027984800000006,
"LogP": 5.404700000000005,
"Molecular Weight": 525.6490000000003,
"QED": 0.39871878331244154
} | C32H35N3O4 | ['[3*]OC', '[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CC[C@H]1N2[5*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CC[C@H]1N2[5*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CC[C@H]1N2[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CC[C@H]1N2[5*]'... |
CCCCCCCCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)NC3CCCCC3)CN(C)[C@@H]1C2 | {
"ESOL (logS)": -13.149743000000006,
"LogP": 6.4107000000000065,
"Molecular Weight": 463.7100000000004,
"QED": 0.43629674311045985
} | C30H45N3O | ['[8*]CCCCCCCC', '[9*]n1cc2c3c(cccc31)[C@H]1C[C@@H]([15*])CN(C)[C@@H]1C2', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc2c3c(cccc31)[C@H]1C[C@@H]([15*])CN(C)[C@@H]1C2', ['6', '15']], ['[8*]CCCCCCCC', '[9*]n1cc2c3c(cccc31)[C@H]1C[C@@H]([15*])CN(C)[C@@H]1C2', ['8', '9']]] |
Cc1cnc(C(C)(C)NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)s1 | {
"ESOL (logS)": -7.2042794000000026,
"LogP": 4.071920000000003,
"Molecular Weight": 360.4790000000001,
"QED": 0.8346148904043764
} | C19H24N2O3S | ['[14*]c1ncc(C)s1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[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']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])(C)C', '[14*]c1nc... |
NC(=O)COC(=O)c1cccnc1-n1cncn1 | {
"ESOL (logS)": -3.3664987999999996,
"LogP": -0.6956000000000009,
"Molecular Weight": 247.21400000000003,
"QED": 0.7148297607506227
} | C10H9N5O3 | ['[4*]CC(N)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[9*]n1cncn1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
CN(Cc1ccccc1)C(=O)NCc1cccc(NC(=O)C2CC2)c1 | {
"ESOL (logS)": -8.2353436,
"LogP": 3.3767000000000014,
"Molecular Weight": 337.4230000000001,
"QED": 0.8487584175629207
} | C20H23N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[... |
CCCCCCCCCC(=O)C[C@H](O)C[C@@H]1CC=CC(=O)O1 | {
"ESOL (logS)": -12.6513608,
"LogP": 3.709000000000003,
"Molecular Weight": 310.434,
"QED": 0.4407136921928468
} | C18H30O4 | ['[8*]C[C@@H](O)CC(=O)CCCCCCCCC', '[13*][C@@H]1CC=CC(=O)O1'] | [['[8*]C[C@@H](O)CC(=O)CCCCCCCCC', '[13*][C@@H]1CC=CC(=O)O1', ['8', '13']]] |
COc1ccc2nc3sc(C(=O)N4CCCC4)c(N)c3cc2c1 | {
"ESOL (logS)": -5.0180048,
"LogP": 3.276300000000001,
"Molecular Weight": 327.40900000000005,
"QED": 0.7841178126272205
} | C17H17N3O2S | ['[3*]OC', '[14*]c1sc2nc3ccc([16*])cc3cc2c1N', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[14*]c1sc2nc3ccc([16*])cc3cc2c1N', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1sc2nc3ccc([16*])cc3cc2c1N', ['6', '14']]] |
CC(C)c1noc(-c2cnc(Nc3ccccc3)nc2)n1 | {
"ESOL (logS)": -6.220145800000001,
"LogP": 3.393600000000001,
"Molecular Weight": 281.319,
"QED": 0.7894693021827504
} | C15H15N5O | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ncc([16*])cn1', ['14', '16']]] |
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl | {
"ESOL (logS)": -7.484560000000002,
"LogP": 3.574200000000003,
"Molecular Weight": 434.97000000000014,
"QED": 0.7353756377815516
} | C20H19ClN2O3S2 | ['[5*]N1/C(=N\\C(=O)CC[8*])S[C@H]2CS(=O)(=O)C[C@H]21', '[16*]c1ccccc1', '[16*]c1ccccc1Cl'] | [['[5*]N1/C(=N\\C(=O)CC[8*])S[C@H]2CS(=O)(=O)C[C@H]21', '[16*]c1ccccc1Cl', ['5', '16']], ['[5*]N1/C(=N\\C(=O)CC[8*])S[C@H]2CS(=O)(=O)C[C@H]21', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(Nc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 | {
"ESOL (logS)": -11.797266800000003,
"LogP": 2.443100000000001,
"Molecular Weight": 452.59900000000033,
"QED": 0.45641956779702436
} | C26H36N4O3 | ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16... |
CN(CCC(F)(F)F)C(=O)c1ccc(OCC(F)(F)F)nc1 | {
"ESOL (logS)": -7.309086600000002,
"LogP": 3.047100000000002,
"Molecular Weight": 330.228,
"QED": 0.7795332291531433
} | C12H12F6N2O2 | ['[5*]N([5*])C', '[4*]CCC(F)(F)F', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
Cc1cccc(NC(=O)N(Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)C(C)C)c1 | {
"ESOL (logS)": -11.908400400000005,
"LogP": 6.207720000000006,
"Molecular Weight": 554.7640000000004,
"QED": 0.2511382652459437
} | C32H38N6OS | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[14*]c1[nH]nc2c1Cc1cc([16*])ccc1-2', '[4*]C[8*]', '[5*]N1CCN(C)CC1', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['... |
Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)on1 | {
"ESOL (logS)": -4.588999600000001,
"LogP": 2.598820000000001,
"Molecular Weight": 305.7650000000001,
"QED": 0.8555346375138272
} | C15H16ClN3O2 | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']]] |
COC(=O)C1CC(OC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C | {
"ESOL (logS)": -5.3386466000000015,
"LogP": 2.394400000000001,
"Molecular Weight": 349.38300000000015,
"QED": 0.6155068844524312
} | C18H23NO6 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC([15*])CC1[13*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC([15*])CC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC([15*])CC1[13*]', ['3', '15']], ['[1*]C([6*])=O', '[5*]N1CC([15*])... |
O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnn[nH]1 | {
"ESOL (logS)": -7.437874600000001,
"LogP": 1.8770999999999998,
"Molecular Weight": 382.46800000000013,
"QED": 0.8229887872758497
} | C20H26N6O2 | ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[14*]c1nnn[nH]1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCC[C@H]1[13*]', '[14*]c1nnn[nH]1', ['13', '14']]] |
C[C@@H]1C(=O)O[C@H]2[C@H](OCOCc3ccccc3)C34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O | {
"ESOL (logS)": -6.580561600000003,
"LogP": 0.8291000000000004,
"Molecular Weight": 544.5530000000003,
"QED": 0.23510755357019714
} | C28H32O11 | ['[15*][C@@H]1C[C@H]2OC(=O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@]51C23[C@@H]([15*])[C@@H]1OC(=O)[C@@H](C)[C@@]14O', '[3*]OCO[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)(C)C'] | [['[3*]OCO[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OCO[3*]', '[15*][C@@H]1C[C@H]2OC(=O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@]51C23[C@@H]([15*])[C@@H]1OC(=O)[C@@H](C)[C@@]14O', ['3', '15']], ['[8*]C(C)(C)C', '[15*][C@@H]1C[C@H]2OC(=O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@]51C23[C@@H]([15*])[C@@H]1OC(=O)[C@@H](C)[C@@]14O', ['8', '15'... |
CCc1noc(CN2CCN(C(=O)c3ccoc3)CC2)n1 | {
"ESOL (logS)": -4.949292600000001,
"LogP": 1.1829999999999998,
"Molecular Weight": 290.3230000000001,
"QED": 0.8414466712456505
} | C14H18N4O3 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 | {
"ESOL (logS)": -7.028809200000001,
"LogP": 2.691300000000001,
"Molecular Weight": 331.82100000000014,
"QED": 0.7781144287775776
} | C14H18ClNO4S | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['6', '16']]] |
COc1ccc(OC)c(OCCCCCCCCCCCCCCCCO)c1 | {
"ESOL (logS)": -20.134364200000007,
"LogP": 6.536300000000009,
"Molecular Weight": 394.59600000000023,
"QED": 0.27075062055326915
} | C24H42O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*]CCCCCCCCCCCCCCCCO'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCCCCCCO', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']]] |
COC(C)c1nc(C)c(C(=O)Nc2cc(C#N)ccc2Cl)s1 | {
"ESOL (logS)": -6.965928200000002,
"LogP": 3.936300000000003,
"Molecular Weight": 335.81600000000003,
"QED": 0.9178985487912191
} | C15H14ClN3O2S | ['[3*]OC', '[4*]C([8*])C', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C([8*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
CC(C)n1cc(-c2ccncc2)c2ccncc21 | {
"ESOL (logS)": -4.911193200000001,
"LogP": 3.6792000000000025,
"Molecular Weight": 237.30599999999998,
"QED": 0.6803511565201562
} | C15H15N3 | ['[8*]C(C)C', '[9*]n1cc([16*])c2ccncc21', '[16*]c1ccncc1'] | [['[8*]C(C)C', '[9*]n1cc([16*])c2ccncc21', ['8', '9']], ['[9*]n1cc([16*])c2ccncc21', '[16*]c1ccncc1', ['16', '16']]] |
O=C(O)C1(Cn2cccn2)CC1 | {
"ESOL (logS)": -3.2974929999999993,
"LogP": 0.7479000000000002,
"Molecular Weight": 166.17999999999995,
"QED": 0.7203526411279458
} | C8H10N2O2 | ['[6*]C(=O)O', '[15*]C1([15*])CC1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[6*]C(=O)O', '[15*]C1([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']]] |
COc1ccc(-c2nc(C(=O)NCC3CC3)cs2)cc1 | {
"ESOL (logS)": -6.861761400000001,
"LogP": 2.9585000000000017,
"Molecular Weight": 288.37199999999996,
"QED": 0.919961424086638
} | C15H16N2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[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([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nccc2c1[nH]c1cc(OC(C)C)ccc12 | {
"ESOL (logS)": -5.013280800000001,
"LogP": 3.811720000000002,
"Molecular Weight": 240.30599999999998,
"QED": 0.7392179948535145
} | C15H16N2O | ['[16*]c1ccc2c(c1)[nH]c1c(C)nccc12', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)[nH]c1c(C)nccc12', ['3', '16']]] |
[NH3+]CC1([C@H](O)[C@@H]2CC=CCC2)Cc2ccccc2C1 | {
"ESOL (logS)": -4.554328,
"LogP": 1.7307,
"Molecular Weight": 258.385,
"QED": 0.7970359847264449
} | C17H24NO+ | ['[8*]C[NH3+]', '[15*]C1([15*])Cc2ccccc2C1', '[8*]C([8*])O', '[15*][C@@H]1CC=CCC1'] | [['[8*]C[NH3+]', '[15*]C1([15*])Cc2ccccc2C1', ['8', '15']], ['[8*]C([8*])O', '[15*]C1([15*])Cc2ccccc2C1', ['8', '15']], ['[8*]C([8*])O', '[15*][C@@H]1CC=CCC1', ['8', '15']]] |
O=C(Cc1c(F)cccc1Cl)N1CCn2c(CO)nnc2C1 | {
"ESOL (logS)": -4.400520599999999,
"LogP": 1.1478,
"Molecular Weight": 324.743,
"QED": 0.9190553116231407
} | C14H14ClFN4O2 | ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl', '[5*]N1CCn2c([14*])nnc2C1', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N1CCn2c([14*])nnc2C1', ['1', '5']], ['[8*]CO', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
O=C(c1ccc(Cl)cc1F)N1CCC(c2nncn2C2CC2)CC1 | {
"ESOL (logS)": -6.116554800000001,
"LogP": 3.425300000000002,
"Molecular Weight": 348.80900000000014,
"QED": 0.8535421639945538
} | C17H18ClFN4O | ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1F', '[5*]N1CCC([15*])CC1', '[9*]n1cnnc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1F', ['6', '16']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[9*]n1cnnc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCc1nnc(SCc2ncc(-c3ccccc3)o2)n1C | {
"ESOL (logS)": -7.101023400000002,
"LogP": 3.3248000000000015,
"Molecular Weight": 300.38700000000006,
"QED": 0.6764861812536843
} | C15H16N4OS | ['[8*]CC', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccnc1NC(=O)c1scnc1C1CC1 | {
"ESOL (logS)": -5.212889400000001,
"LogP": 2.9762200000000005,
"Molecular Weight": 259.33400000000006,
"QED": 0.9215457300360501
} | C13H13N3OS | ['[14*]c1ncccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Cc1scc(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CC[C@H](C)C4)c1C | {
"ESOL (logS)": -6.020340900000004,
"LogP": 4.307630000000003,
"Molecular Weight": 405.57000000000033,
"QED": 0.6245668635663015
} | C18H19N3O2S3 | ['[16*]c1csc(C)c1C', '[6*]C(=O)Nn1c(=S)[nH]c2sc3c(c2c1=O)CC[C@H](C)C3'] | [['[6*]C(=O)Nn1c(=S)[nH]c2sc3c(c2c1=O)CC[C@H](C)C3', '[16*]c1csc(C)c1C', ['6', '16']]] |
CCCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1 | {
"ESOL (logS)": -13.609193000000005,
"LogP": 6.887900000000007,
"Molecular Weight": 478.6800000000001,
"QED": 0.33976706745039004
} | C33H38N2O | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=C(c1ccccc1)c1ccc([16*])cc1', '[5*]N1C2CCC1CC(=[7*])C2', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1C2CCC1CC(=[7*])C2', ['4', '5']], ['[1*]C([6*])=O', '[7*]=C(c1ccccc1)c1ccc([16*])cc1', ['6', '16']], ['[7*]=C(c1ccccc1)c1ccc([16*])cc1', '[5*]N1C2CCC1CC(=[7*])C2', ['7', '7']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', ... |
Oc1nc2ccccc2n1Cc1ccccc1 | {
"ESOL (logS)": -4.204256600000001,
"LogP": 2.7902000000000005,
"Molecular Weight": 224.26299999999998,
"QED": 0.7264592961191497
} | C14H12N2O | ['[9*]n1c(O)nc2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(O)nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCC(C)(O)C/C=C/C1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)CO | {
"ESOL (logS)": -14.149214200000003,
"LogP": 3.3420000000000027,
"Molecular Weight": 382.5410000000003,
"QED": 0.3163059403892431
} | C22H38O5 | ['[7*]=CCC(C)(O)CCCC', '[7*]=CC1[C@H](O)CC(=O)[C@@H]1[15*]', '[8*]CCCCCCC(=O)CO'] | [['[7*]=CCC(C)(O)CCCC', '[7*]=CC1[C@H](O)CC(=O)[C@@H]1[15*]', ['7', '7']], ['[8*]CCCCCCC(=O)CO', '[7*]=CC1[C@H](O)CC(=O)[C@@H]1[15*]', ['8', '15']]] |
O=C(O)C1CCC(=O)N1C(=O)OCc1ccccc1 | {
"ESOL (logS)": -4.2433878,
"LogP": 1.3987999999999998,
"Molecular Weight": 263.24899999999997,
"QED": 0.8906082014076099
} | C13H13NO5 | ['[6*]C(=O)O', '[10*]N1C(=O)CCC1[13*]', '[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', '[10*]N1C(=O)CCC1[13*]', ['1', '10']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(=O)O', '[10*]N1C(=O)CCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1cccc(CC(=O)NCc2ccc3c(c2)CCN3C(=O)c2cccc(C)c2)c1OCC | {
"ESOL (logS)": -12.158185600000005,
"LogP": 4.854220000000004,
"Molecular Weight": 472.5850000000003,
"QED": 0.4832803781138237
} | C29H32N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ... |
COC1CCC2C1OCCN2Cc1ccccc1C | {
"ESOL (logS)": -4.9775916,
"LogP": 2.3732200000000008,
"Molecular Weight": 261.365,
"QED": 0.8335781191323313
} | C16H23NO2 | ['[3*]OC', '[5*]N1CCOC2C([15*])CCC21', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[3*]OC', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CC[NH2+][C@@H](C)c1ccnc(Oc2ccc(C(C)C)cc2)c1 | {
"ESOL (logS)": -8.145756200000001,
"LogP": 3.641600000000002,
"Molecular Weight": 285.411,
"QED": 0.8797053315861805
} | C18H25N2O+ | ['[4*]CC', '[5*][NH2+][5*]', '[4*][C@H]([8*])C', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(CN2CCC3OC(C(=O)N(C)C)CCC32)s1 | {
"ESOL (logS)": -5.136342,
"LogP": 2.2666200000000005,
"Molecular Weight": 308.44700000000006,
"QED": 0.8585670870191501
} | C16H24N2O2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N1CCC2OC([13*])CCC21', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC2OC([13*])CCC21', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC2OC([13*])CCC21', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
Cc1ccc(NC(=O)c2ccncc2NS(=O)(=O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -7.872503600000003,
"LogP": 3.751540000000002,
"Molecular Weight": 381.45700000000016,
"QED": 0.7044265272079496
} | C20H19N3O3S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1[16*]', ['6', '16']]] |
COc1ccc(NC(=O)Nc2nc(N)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1 | {
"ESOL (logS)": -5.973413799999999,
"LogP": 1.1494999999999993,
"Molecular Weight": 403.4240000000001,
"QED": 0.49529613101986364
} | C16H17N7O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nc([14*])nc1N', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[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*]', '[9*]n1nc([14*])nc1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1nc([14*])nc1N', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']]] |
c1cncc(-c2c[nH]c([C@@H]3COCCN3Cc3ccncc3)n2)c1 | {
"ESOL (logS)": -5.9339068,
"LogP": 2.4402,
"Molecular Weight": 321.38399999999996,
"QED": 0.7992779272803204
} | C18H19N5O | ['[16*]c1cccnc1', '[14*]c1c[nH]c([14*])n1', '[5*]N1CCOC[C@H]1[13*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1CCOC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[5*]N1CCOC[C@H]1[13*]', '[14*]c1c[nH]c([14*])n1', ['13', '14']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CCN(CC(F)(F)F)C(=O)c1ccc(NC)cc1 | {
"ESOL (logS)": -5.949806800000001,
"LogP": 2.752700000000001,
"Molecular Weight": 260.259,
"QED": 0.9024053271627579
} | C12H15F3N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]NC', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCc1ccc(C(=O)Cn2c(=O)ccn(C)c2=O)s1 | {
"ESOL (logS)": -4.7935586,
"LogP": 1.0537999999999998,
"Molecular Weight": 278.33299999999997,
"QED": 0.7854925435447144
} | C13H14N2O3S | ['[8*]CC', '[14*]c1ccc([14*])s1', '[6*]C(=O)C[8*]', '[9*]n1c(=O)ccn(C)c1=O'] | [['[6*]C(=O)C[8*]', '[14*]c1ccc([14*])s1', ['6', '14']], ['[6*]C(=O)C[8*]', '[9*]n1c(=O)ccn(C)c1=O', ['8', '9']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']]] |
Cc1ccc(CNc2nc(-c3cccs3)nn2C(=O)C(C)C)o1 | {
"ESOL (logS)": -7.464842200000001,
"LogP": 3.816320000000002,
"Molecular Weight": 330.4130000000001,
"QED": 0.7697339955424383
} | C16H18N4O2S | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc([14*])n(C(=O)C(C)C)n1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])n(C(=O)C(C)C)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[14*]c1nc([14*])n(C(=O)C(C)C)n1', '[14*]c1cccs1', ['14', '14']]] |
Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4C)cc12 | {
"ESOL (logS)": -5.128774400000002,
"LogP": 3.4343400000000024,
"Molecular Weight": 448.57100000000014,
"QED": 0.6178631789607875
} | C25H32N6O2 | ['[16*]c1cc(C)c2[nH]nc(C)c2c1', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)Cc1cn([9*])nc1C(=O)N2C', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)Cc1cn([9*])nc1C(=O)N2C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)c2[nH]nc(C)c2c1', ['6', '16']], ['[8*]C(C)(C)C', '[5*]N1CCC2(CC1)Cc1cn([9*])nc1C(=O)N2C', ['8', '9']]] |
CCOc1cccc2cc(C(C)NC(=O)CNS(C)(=O)=O)oc12 | {
"ESOL (logS)": -7.6499632,
"LogP": 1.5578999999999996,
"Molecular Weight": 340.40100000000007,
"QED": 0.7969661346800325
} | C15H20N2O5S | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc2cccc([16*])c2o1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2cccc([16*])c2o1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C([8*])C', '[14*]c1cc2cccc([16*])c2o1',... |
O=C(NC1CC1)c1cccc(Oc2ccccc2)c1 | {
"ESOL (logS)": -6.2962592000000015,
"LogP": 3.371100000000002,
"Molecular Weight": 253.30100000000002,
"QED": 0.9068000757176793
} | C16H15NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCCCOCCSc1nc2ccc(N)cc2[nH]1 | {
"ESOL (logS)": -8.193325399999999,
"LogP": 3.0539000000000005,
"Molecular Weight": 265.38199999999995,
"QED": 0.45861856856964467
} | C13H19N3OS | ['[4*]CCCC', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nc2ccc(N)cc2[nH]1'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccc(N)cc2[nH]1', ['11', '14']]] |
O=C(CCS(=O)(=O)c1ccccc1Cl)NC1CCCCCC1 | {
"ESOL (logS)": -7.513995200000004,
"LogP": 3.342800000000002,
"Molecular Weight": 343.87600000000026,
"QED": 0.8338057615948935
} | C16H22ClNO3S | ['[1*]C(=O)CCS(=O)(=O)c1ccccc1Cl', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)CCS(=O)(=O)c1ccccc1Cl', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']]] |
Cc1ccccc1CS(=O)(=O)NC1CCCCC1 | {
"ESOL (logS)": -5.9905284000000005,
"LogP": 2.7471200000000016,
"Molecular Weight": 267.394,
"QED": 0.9114552874419602
} | C14H21NO2S | ['[16*]c1ccccc1C', '[8*]CS([12*])(=O)=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1C', ['8', '16']]] |
CN1CCN(C(=O)C23CCC(C2)C(C)(C)C3=O)CC1 | {
"ESOL (logS)": -2.749241799999999,
"LogP": 1.1557999999999997,
"Molecular Weight": 264.36899999999997,
"QED": 0.6672524743717652
} | C15H24N2O2 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[15*]C12CCC(C1)C(C)(C)C2=O'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C12CCC(C1)C(C)(C)C2=O', ['6', '15']]] |
CCOC(=O)c1cc2c(n1Cc1ccccc1)-c1nc(NC3CCCCC3)ncc1CCC2 | {
"ESOL (logS)": -9.978531800000004,
"LogP": 5.403400000000005,
"Molecular Weight": 444.57900000000035,
"QED": 0.5154391092173748
} | C27H32N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])cc2c1-c1nc([14*])ncc1CCC2', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[9*]n1c([14*])cc2c1-c1nc([14*])ncc1CCC2', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2c1-c1nc([14*])ncc1CCC2', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cc2c1-c1nc([14*])n... |
CCN(CC)C(=O)c1ncnc(N(CC)CC)c1C | {
"ESOL (logS)": -6.986441199999999,
"LogP": 2.11322,
"Molecular Weight": 264.373,
"QED": 0.7893622164592985
} | C14H24N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1ncnc([14*])c1C', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[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']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncnc([14*])c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncnc([14*])c... |
CCN1/C(=C2\C(=O)N(C)C(=S)N2c2ccccc2)C=Cc2ccccc21 | {
"ESOL (logS)": -5.892438000000002,
"LogP": 4.014800000000004,
"Molecular Weight": 361.4700000000001,
"QED": 0.5963744710985783
} | C21H19N3OS | ['[4*]CC', '[5*]N1C(=[7*])C=Cc2ccccc21', '[5*]N1C(=[7*])C(=O)N(C)C1=S', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N1C(=[7*])C=Cc2ccccc21', ['4', '5']], ['[5*]N1C(=[7*])C(=O)N(C)C1=S', '[16*]c1ccccc1', ['5', '16']], ['[5*]N1C(=[7*])C=Cc2ccccc21', '[5*]N1C(=[7*])C(=O)N(C)C1=S', ['7', '7']]] |
Cc1cccc(-n2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c2C)c1 | {
"ESOL (logS)": -7.646845800000001,
"LogP": 4.437940000000003,
"Molecular Weight": 373.37800000000004,
"QED": 0.7350690980878571
} | C20H18F3N3O | ['[16*]c1cccc(C)c1', '[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1cccc(C)c1', ['9', '16']]] |
O=C(NCCCOC1CCCCC1)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -8.178136400000001,
"LogP": 3.577700000000002,
"Molecular Weight": 318.4170000000001,
"QED": 0.7882554746335614
} | C18H26N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']]] |
Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccccc1)C3 | {
"ESOL (logS)": -6.5535678000000015,
"LogP": 4.112860000000004,
"Molecular Weight": 349.43000000000006,
"QED": 0.6674638664002559
} | C22H23NO3 | ['[5*]N1COc2c(cc3c(C)c(C)c(=O)oc3c2C)C1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1COc2c(cc3c(C)c(C)c(=O)oc3c2C)C1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCC1CC(=O)N(C2CC2)C1)c1cccc(Cn2cccn2)c1 | {
"ESOL (logS)": -7.1015711999999995,
"LogP": 1.672099999999999,
"Molecular Weight": 338.41100000000006,
"QED": 0.871179689628268
} | C19H22N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1CC([15*])CC1=O', '[15*]C1CC1', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[15*]... |
COc1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1N1CCN(C)CC1 | {
"ESOL (logS)": -8.591699000000006,
"LogP": 4.405700000000004,
"Molecular Weight": 420.34000000000026,
"QED": 0.7285638670472908
} | C21H23Cl2N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']]] |
O=C(c1cccn2c(=O)c3cc(Br)ccc3nc12)N1CCC2(CC1)OCCO2 | {
"ESOL (logS)": -4.569826000000003,
"LogP": 2.5893000000000006,
"Molecular Weight": 444.28500000000037,
"QED": 0.5399941627560886
} | C20H18BrN3O4 | ['[1*]C([6*])=O', '[16*]c1cccn2c(=O)c3cc(Br)ccc3nc12', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccn2c(=O)c3cc(Br)ccc3nc12', ['6', '16']]] |
Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cccs1 | {
"ESOL (logS)": -7.135538200000001,
"LogP": 4.414800000000001,
"Molecular Weight": 335.841,
"QED": 0.6926350382769445
} | C14H10ClN3OS2 | ['[14*]c1nc(N)c([14*])s1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[6*]C([6*])=O', '[14*]c1cccs1'] | [['[5*]N[5*]', '[14*]c1nc(N)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1nc(N)c([14*])s1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@H]3CC[C@@H](C(=O)O)CC3)c2c1=O | {
"ESOL (logS)": -7.5729976000000025,
"LogP": 2.8874000000000004,
"Molecular Weight": 463.53800000000024,
"QED": 0.5945231957271564
} | C25H29N5O4 | ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1', '[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1', '[6*]C(=O)O'] | [['[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1', ['5', '15']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@@H]([15*])CC1', ['6', '15']], ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCN(CCC#N)C(=O)CNc1cc(NC(C)=O)c(F)cc1F | {
"ESOL (logS)": -7.956138599999999,
"LogP": 2.0972799999999996,
"Molecular Weight": 324.331,
"QED": 0.8041325042813482
} | C15H18F2N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1F', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1F', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc... |
COc1ccccc1C(C)Nc1ncc(C(N)=O)cc1Cl | {
"ESOL (logS)": -6.939571,
"LogP": 3.0156,
"Molecular Weight": 305.765,
"QED": 0.8898800676712547
} | C15H16ClN3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[14*]c1ncc([16*])cc1Cl', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1Cl', ['5', '14']], ['[6*]C(N)=O', '[14*]c1ncc([16*])cc1Cl', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(F)cc1 | {
"ESOL (logS)": -5.6363354,
"LogP": 3.0777400000000013,
"Molecular Weight": 317.316,
"QED": 0.8139920067561129
} | C17H16FNO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1c(C)nc(C)c([16*])c1[16*]', '[1*]C([6*])=O', '[3*]OC', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1c(C)nc(C)c([16*])c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nc(C)c([16*])c1[16*]', ['6', '16']], ['[16*]c1c(C)nc(C)c([16*])c1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CCC(C(=O)OC)n1nnc(C(=O)OC(C)C)c1N | {
"ESOL (logS)": -4.9680398,
"LogP": 0.5495999999999998,
"Molecular Weight": 270.289,
"QED": 0.7777430814283197
} | C11H18N4O4 | ['[1*]C(=O)C([8*])CC', '[3*]OC', '[9*]n1nnc([14*])c1N', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C([8*])CC', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[1*]C(=O)C([8*])CC', '[9*]n1nnc([14*])c1N', ['8', '9']]] |
CC1(NC(=O)CCOC2CCOCC2)Cc2ccccc2C1 | {
"ESOL (logS)": -6.5719464,
"LogP": 2.2458,
"Molecular Weight": 303.402,
"QED": 0.9073324851592528
} | C18H25NO3 | ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[15*]C1CCOCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCOCC1', ['3', '15']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']]] |
CN(C)C(=O)N1CCN(C(=O)Nc2cccc(F)c2F)CC1 | {
"ESOL (logS)": -3.449801000000001,
"LogP": 1.7959,
"Molecular Weight": 312.3200000000001,
"QED": 0.8594594443410877
} | C14H18F2N4O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1F'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']]] |
Cc1ncc(CNC(=O)N2CCC(Oc3ccccc3)CC2)s1 | {
"ESOL (logS)": -6.543781800000001,
"LogP": 3.2045200000000023,
"Molecular Weight": 331.4410000000001,
"QED": 0.935845138596241
} | C17H21N3O2S | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(N(C)C)cc4)n3)CC2)cc1 | {
"ESOL (logS)": -7.476336,
"LogP": 1.7634999999999992,
"Molecular Weight": 421.50500000000017,
"QED": 0.6000496879898326
} | C22H27N7O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', ['... |
Nc1ccccc1N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -4.261865800000001,
"LogP": 2.5954000000000006,
"Molecular Weight": 253.349,
"QED": 0.8349973967397155
} | C16H19N3 | ['[16*]c1ccccc1N', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1N', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
O=c1c(O)c(-c2ccc(O)c(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c2)oc2cc(O)cc(O)c12 | {
"ESOL (logS)": -8.968464400000004,
"LogP": 4.909900000000004,
"Molecular Weight": 536.3270000000002,
"QED": 0.1989713635279041
} | C22H11F3N2O11 | ['[14*]c1oc2cc(O)cc(O)c2c(=O)c1O', '[16*]c1ccc(O)c([16*])c1', '[3*]O[3*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', ['8', '16']], ['[14*]c1oc2cc(O)cc(O)c2c(=O)c1O', '[16*]c1ccc(O)c([16*])c1', ['14', '16']]] |
Oc1cccc(-c2cc(F)cc(F)c2)c1 | {
"ESOL (logS)": -3.8289462000000016,
"LogP": 3.3374000000000015,
"Molecular Weight": 206.19099999999997,
"QED": 0.7582083980433626
} | C12H8F2O | ['[16*]c1cccc(O)c1', '[16*]c1cc(F)cc(F)c1'] | [['[16*]c1cccc(O)c1', '[16*]c1cc(F)cc(F)c1', ['16', '16']]] |
CCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)[C@H](C)N | {
"ESOL (logS)": -17.3184958,
"LogP": 4.6388000000000025,
"Molecular Weight": 382.58900000000006,
"QED": 0.21808274557344437
} | C22H42N2O3 | ['[4*]C(CC=[7*])CCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)[C@H](C)N'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC=[7*])CCCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C(CC=[7*])CCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', ['7', '7']]] |
CC(C)Oc1ccccc1-c1ccc(CO)c(=O)n1C(C)C | {
"ESOL (logS)": -7.205284200000002,
"LogP": 3.375700000000002,
"Molecular Weight": 301.386,
"QED": 0.9208395388088725
} | C18H23NO3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[9*]n1c([14*])ccc([16*])c1=O', '[8*]CO', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C(C)C', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '9']], ['[8*]CO', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '16']], ['[9*]n1c([14*])ccc([16*])c1=O', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12 | {
"ESOL (logS)": -4.991916,
"LogP": 2.152,
"Molecular Weight": 339.38000000000005,
"QED": 0.6150755958840035
} | C16H13N5O2S | ['[5*]NC', '[14*]c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12'] | [['[5*]NC', '[14*]c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12', ['5', '14']]] |
CCOc1cc(C#N)c(NC(=O)Cc2cccs2)cc1OCC | {
"ESOL (logS)": -8.939515200000002,
"LogP": 3.5983800000000024,
"Molecular Weight": 330.4090000000001,
"QED": 0.8417894586605509
} | C17H18N2O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c(C#N)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(C#N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C#N)cc1[16*]', ['5', '16']], ['[1*]C(=O)C[8... |
CSc1nc(O)c2c(n1)N=C(C)/C(=C(/O)OC(C)C)C2c1ccncc1 | {
"ESOL (logS)": -6.800098000000002,
"LogP": 3.731600000000002,
"Molecular Weight": 372.45000000000005,
"QED": 0.4789078873152165
} | C18H20N4O3S | ['[11*]SC', '[3*]O/C(O)=C1\\C(C)=Nc2nc([14*])nc(O)c2C1c1ccncc1', '[4*]C(C)C'] | [['[3*]O/C(O)=C1\\C(C)=Nc2nc([14*])nc(O)c2C1c1ccncc1', '[4*]C(C)C', ['3', '4']], ['[11*]SC', '[3*]O/C(O)=C1\\C(C)=Nc2nc([14*])nc(O)c2C1c1ccncc1', ['11', '14']]] |
COc1c(CNC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Nc2ncnc3cnc(N4CCOCC4)nc23)c1 | {
"ESOL (logS)": -12.632229800000001,
"LogP": 5.086120000000003,
"Molecular Weight": 610.641,
"QED": 0.23606773748056395
} | C30H33F3N8O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C(C)C', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[14*]c1ncc2ncnc([14*])c2n1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2ncnc([14*])c2n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1ncc2ncnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]',... |
COc1ccc2c(c1)NC(=O)CN2c1nc(N2CC(F)(F)C2)nc2ccccc12 | {
"ESOL (logS)": -6.067644000000001,
"LogP": 3.1839000000000013,
"Molecular Weight": 397.38500000000005,
"QED": 0.7321300960831493
} | C20H17F2N5O2 | ['[3*]OC', '[5*]N1CC(=O)Nc2cc([16*])ccc21', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N1CC(F)(F)C1'] | [['[3*]OC', '[5*]N1CC(=O)Nc2cc([16*])ccc21', ['3', '16']], ['[5*]N1CC(=O)Nc2cc([16*])ccc21', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N1CC(F)(F)C1', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']]] |
CCOc1cc(Br)c(NC(=O)NCCO)cc1OCC | {
"ESOL (logS)": -8.197684800000001,
"LogP": 2.3603000000000005,
"Molecular Weight": 347.2090000000001,
"QED": 0.7075000626480552
} | C13H19BrN2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c(Br)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO', '[3*]O[3*]', '[4*]CC'] | [['[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*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']... |
C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@]21CCC(=O)O1 | {
"ESOL (logS)": -8.349103200000005,
"LogP": 6.197500000000006,
"Molecular Weight": 416.5610000000003,
"QED": 0.55913877001042
} | C28H32O3 | ['[16*]c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1ccc(C(=O)N2CCCCCC2c2ccco2)cc1 | {
"ESOL (logS)": -6.463573200000001,
"LogP": 4.239700000000004,
"Molecular Weight": 311.3809999999999,
"QED": 0.7966359473030941
} | C19H21NO3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCCCC1[13*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1[13*]', ['1', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]N1CCCCCC1[13*]', '[14*]c1ccco1', ['13', '14']]] |
CC(C)(C)NS(=O)(=O)c1n[nH]c2ncccc12 | {
"ESOL (logS)": -3.152614,
"LogP": 1.0346999999999993,
"Molecular Weight": 254.31500000000003,
"QED": 0.8376377285105455
} | C10H14N4O2S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1n[nH]c2ncccc12'] | [['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1n[nH]c2ncccc12', ['5', '12']]] |
CCCCN(CC)C(=O)Cn1cc(C(F)(F)F)ccc1=O | {
"ESOL (logS)": -7.5536254,
"LogP": 2.5157000000000007,
"Molecular Weight": 304.312,
"QED": 0.8102015638269348
} | C14H19F3N2O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])ccc1=O', ['8', '16']]] |
COc1cc(CNC(=O)N(C)C(C)C2CC2)ccn1 | {
"ESOL (logS)": -6.1876771999999995,
"LogP": 2.0301,
"Molecular Weight": 263.34099999999995,
"QED": 0.8840298000540017
} | C14H21N3O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16'... |
O=C(Cn1cccc(C(F)(F)F)c1=O)Nc1nncs1 | {
"ESOL (logS)": -4.339467599999999,
"LogP": 1.3573,
"Molecular Weight": 304.25299999999993,
"QED": 0.9285263297362819
} | C10H7F3N4O2S | ['[1*]C(=O)C[8*]', '[9*]n1cccc([16*])c1=O', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1cccc([16*])c1=O', ['8', '16']]] |
CCOc1nnc(CSc2nnnn2C)s1 | {
"ESOL (logS)": -5.0217963999999995,
"LogP": 0.7525999999999998,
"Molecular Weight": 258.332,
"QED": 0.7321465153846226
} | C7H10N6OS2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1nnc([14*])s1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc([14*])s1', ['3', '14']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc3ccc4cccnc4c3[nH]2)cc1 | {
"ESOL (logS)": -9.022869000000002,
"LogP": 3.9989000000000026,
"Molecular Weight": 422.5100000000001,
"QED": 0.49096048536469455
} | C22H22N4O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccc3cccnc3c2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccc3cccnc3c2[nH]1', ['6', '14']]... |
COc1ccc(NC(=O)Nc2ccc(F)c(C#N)c2)cc1 | {
"ESOL (logS)": -5.609211,
"LogP": 3.3499800000000013,
"Molecular Weight": 285.27799999999996,
"QED": 0.9077387726583429
} | C15H12FN3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1'] | [['[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*]', '[16*]c1ccc(F)c(C#N)c1', ['5', '16']]] |
Cc1nnc(SCc2csc(C3CC3)n2)n1CC(N)=O | {
"ESOL (logS)": -6.7401566,
"LogP": 1.6980199999999994,
"Molecular Weight": 309.42000000000013,
"QED": 0.8206763918341617
} | C12H15N5OS2 | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1', '[8*]CC(N)=O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC(N)=O', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCOC(=O)N1C/C(=C\c2cn(Cc3cccc(Cl)c3)c3ccccc23)C(=O)/C(=C/c2cn(Cc3cccc(Cl)c3)c3ccccc23)C1 | {
"ESOL (logS)": -14.862481599999999,
"LogP": 9.507599999999996,
"Molecular Weight": 674.6280000000002,
"QED": 0.15864814453695564
} | C40H33Cl2N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1cn([9*])c2ccccc12', '[8*]C[8*]', '[16*]c1cccc(Cl)c1', '[7*]=Cc1cn([9*])c2ccccc12', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1cn([9*])c2ccccc12', ['7', '7']], ['[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1cn([9*])c2ccccc12', ['7', '7']], ['[8*]C[8*]', '[7*]... |
CCOCC(=O)N1CC2COCC2(c2nc(C)no2)C1 | {
"ESOL (logS)": -4.2369140000000005,
"LogP": 0.14091999999999993,
"Molecular Weight": 281.312,
"QED": 0.7810303340566502
} | C13H19N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC2COCC2([15*])C1', '[14*]c1nc(C)no1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC2COCC2([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[14*]c1nc(C)no1', '[5*]N1CC2COCC2([15*])C1', ['14', '15']]] |
Cc1c(C(=O)NC2CC(=O)N(C)C2)cnn1-c1ccccc1Cl | {
"ESOL (logS)": -4.9239147999999995,
"LogP": 1.7946199999999994,
"Molecular Weight": 332.79100000000005,
"QED": 0.9315341405092629
} | C16H17ClN4O2 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC(=O)N(C)C1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC(=O)N(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccccc1Cl', ['9', '16']]] |
CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -4.035304,
"LogP": 2.1966,
"Molecular Weight": 257.3299999999999,
"QED": 0.7115458389413654
} | C13H23NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
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