smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(/C=C/c1cccc(S(=O)(=O)Nc2cccc(F)c2)c1)NO | {
"ESOL (logS)": -6.5147458,
"LogP": 2.1451,
"Molecular Weight": 336.344,
"QED": 0.44277629948242214
} | C15H13FN2O4S | ['[7*]=CC(=O)NO', '[7*]=Cc1cccc(S([12*])(=O)=O)c1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[7*]=Cc1cccc(S([12*])(=O)=O)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[7*]=CC(=O)NO', '[7*]=Cc1cccc(S([12*])(=O)=O)c1', ['7', '7']]] |
COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(C)(C)C)cc1 | {
"ESOL (logS)": -12.409842600000005,
"LogP": 6.775300000000007,
"Molecular Weight": 556.6780000000002,
"QED": 0.32610891558662536
} | C34H37FN2O4 | ['[3*]OC', '[1*]C(=O)C1=C(c2ccc(F)cc2[16*])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', '[8*]C(C)(C)C'] | [['[1*]C(=O)C1=C(c2ccc(F)cc2[16*])C[C@@H]2CC[C@H]1N2[5*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(c2ccc(F)cc2[16*])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(F)cc2[16*])C[C@@H]2CC[C@H]1N2[5... |
N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)[C@@]12C(=O)Nc1ccccc12 | {
"ESOL (logS)": -4.304708600000001,
"LogP": 3.0167600000000006,
"Molecular Weight": 379.37900000000013,
"QED": 0.5986838492083708
} | C22H13N5O2 | ['N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)[C@@]12C(=O)Nc1ccccc12'] | [] |
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](N(O)C(=O)OCC(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O | {
"ESOL (logS)": -15.222150400000004,
"LogP": 7.01800000000001,
"Molecular Weight": 1015.2919999999996,
"QED": 0.06288568644228656
} | C55H86N2O15 | ['[3*]OC', '[15*][C@@H]1CC[C@@H](O)[C@H]([15*])C1', '[8*]C[C@H]([8*])C', '[1*]C(=O)N(O)[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([13*])CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H]([15*])C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C', '[3*]OC', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C(=O)N(O)[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([13*])CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H]([15*])C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]OC', '[15*][C@@H]1CC[C@@H](O)[C@H]([15*])C1', ['3', '15']], ['[3*]OC'... |
CC(C(=O)c1ccc(Cl)cc1Cl)n1cncn1 | {
"ESOL (logS)": -5.378881800000001,
"LogP": 3.028800000000002,
"Molecular Weight": 270.119,
"QED": 0.8052150202889401
} | C11H9Cl2N3O | ['[6*]C(=O)C([8*])C', '[16*]c1ccc(Cl)cc1Cl', '[9*]n1cncn1'] | [['[6*]C(=O)C([8*])C', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[6*]C(=O)C([8*])C', '[9*]n1cncn1', ['8', '9']]] |
CCCCCCCCC(=O)OC | {
"ESOL (logS)": -7.7893616,
"LogP": 2.910000000000001,
"Molecular Weight": 172.268,
"QED": 0.43573251046428424
} | C10H20O2 | ['[1*]C(=O)CCCCCCCC', '[3*]OC'] | [['[1*]C(=O)CCCCCCCC', '[3*]OC', ['1', '3']]] |
COc1ccc(C)cc1NCc1cc(=O)oc2cc(-c3ccccc3)c(O)cc12 | {
"ESOL (logS)": -8.689770600000003,
"LogP": 5.094720000000004,
"Molecular Weight": 387.43500000000006,
"QED": 0.4665715807205045
} | C24H21NO4 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc2oc(=O)cc([16*])c2cc1O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc2oc(=O)cc([16*])c2cc1O', ['8', '16']], ['[16*]c1cc2oc(=O)cc([16*])c2cc1O', '[16*]c1ccccc1', ['16', '16']]] |
COC(=O)CSC/C=C(\C)CCC=C(C)C | {
"ESOL (logS)": -8.583519800000001,
"LogP": 3.585300000000003,
"Molecular Weight": 242.384,
"QED": 0.38757918172377614
} | C13H22O2S | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]CC=[7*]', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC=[7*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC=[7*]', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)C', ['7', '7']]] |
O=C(CC1CCCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 | {
"ESOL (logS)": -9.545580600000005,
"LogP": 4.197500000000004,
"Molecular Weight": 486.6380000000004,
"QED": 0.6071847068733777
} | C25H34N4O4S | ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', '[5*]N1CCC([15*])CC1', '[14*]c1noc([14*])n1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[14*]c1noc([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['14', '16']]] |
CC(=O)O[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 | {
"ESOL (logS)": -3.2390277999999997,
"LogP": 2.518300000000001,
"Molecular Weight": 194.27399999999994,
"QED": 0.5994572018447758
} | C12H18O2 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2', ['3', '15']]] |
O=C(NCCNC(=O)C1CC2CCC1O2)c1ccccc1O | {
"ESOL (logS)": -5.4725362,
"LogP": 0.8057000000000001,
"Molecular Weight": 304.346,
"QED": 0.7024059802772677
} | C16H20N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2CCC1O2', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(N)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -13.241247399999999,
"LogP": -3.7135000000000016,
"Molecular Weight": 592.702,
"QED": 0.034392301607367656
} | C26H44N10O6 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(N)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[4*][C@@H](CCCN=C(N)N)C(N)=O'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5... |
Cc1cnn(CCC(=O)N(C)c2ccc(S(C)(=O)=O)cc2)c1 | {
"ESOL (logS)": -6.241008000000001,
"LogP": 1.64812,
"Molecular Weight": 321.40200000000004,
"QED": 0.8392048581564571
} | C15H19N3O3S | ['[9*]n1cc(C)cn1', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']]] |
CCCc1nc(-n2cccc2)sc1C(=O)Nc1nccs1 | {
"ESOL (logS)": -7.3171604000000015,
"LogP": 3.5951000000000013,
"Molecular Weight": 318.427,
"QED": 0.7817417017408043
} | C14H14N4OS2 | ['[8*]CCC', '[14*]c1nc([14*])c([14*])s1', '[9*]n1cccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[8*]CCC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[9*]n1cccc1', '[14*]c1nc([14*])c([14*])s1', ['9', '14']]] |
COc1c(F)cc(NC(=O)c2ccnc(SC)c2)cc1F | {
"ESOL (logS)": -6.499853000000001,
"LogP": 3.342600000000002,
"Molecular Weight": 310.325,
"QED": 0.8800410723274015
} | C14H12F2N2O2S | ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[11*]SC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[11*]SC', '[14*]c1cc([16*])ccn1', ['11', '14']]] |
Cc1ccc2c(c1)SC(C(=O)N1CCCC1c1cc(C)on1)C2 | {
"ESOL (logS)": -5.405631600000001,
"LogP": 3.671940000000002,
"Molecular Weight": 328.43700000000007,
"QED": 0.8436591709357657
} | C18H20N2O2S | ['[13*]C1Cc2ccc(C)cc2S1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1Cc2ccc(C)cc2S1', ['6', '13']], ['[5*]N1CCCC1[13*]', '[14*]c1cc(C)on1', ['13', '14']]] |
Cc1cccc(C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)n2)n1 | {
"ESOL (logS)": -7.398151000000001,
"LogP": 4.243420000000002,
"Molecular Weight": 374.322,
"QED": 0.7390219957814761
} | C18H13F3N4O2 | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']]] |
O=C(O)c1cn(C(CF)(CF)CF)c2nc(N3CC4C[C@@H]3CN4)c(F)cc2c1=O | {
"ESOL (logS)": -7.1955288,
"LogP": 1.3881000000000003,
"Molecular Weight": 414.35900000000015,
"QED": 0.6951299244760941
} | C18H18F4N4O3 | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', '[8*]C(CF)(CF)CF', '[5*]N1CC2C[C@@H]1CN2'] | [['[5*]N1CC2C[C@@H]1CN2', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['5', '14']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['6', '16']], ['[8*]C(CF)(CF)CF', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['8', '9']]] |
CC1CCCN(C(=O)Cn2c(=O)oc3ccccc32)C1 | {
"ESOL (logS)": -3.9241740000000003,
"LogP": 1.8530000000000002,
"Molecular Weight": 274.32000000000005,
"QED": 0.8395026420827372
} | C15H18N2O3 | ['[5*]N1CCCC(C)C1', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
Cn1cnc(S(=O)(=O)N(Cc2cccnc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 | {
"ESOL (logS)": -8.955033200000003,
"LogP": 2.24268,
"Molecular Weight": 502.6040000000003,
"QED": 0.38084670416769917
} | C25H26N8O2S | ['[12*]S(=O)(=O)c1cn(C)cn1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', '[4*]C[8*]', '[14*]c1cncn1C'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[5*]N([5*])[5*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ['5', '15']], ['[4*]C[8*]', '[14*]c1cncn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', ... |
CC(=O)Nc1ccc(NC(=O)c2cnn(C)c2)cc1 | {
"ESOL (logS)": -4.2927462,
"LogP": 1.6307999999999998,
"Molecular Weight": 258.281,
"QED": 0.8781244952520231
} | C13H14N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']]] |
c1ccc(-c2c[nH]nc2-c2ccnc3ccccc23)nc1 | {
"ESOL (logS)": -5.0670752000000014,
"LogP": 3.6869000000000014,
"Molecular Weight": 272.31100000000004,
"QED": 0.6052054517556368
} | C17H12N4 | ['[14*]c1ccccn1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccnc2ccccc12'] | [['[14*]c1ccccn1', '[14*]c1n[nH]cc1[16*]', ['14', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccnc2ccccc12', ['14', '16']]] |
C=CCNC(=O)CSc1nnnn1-c1cccc(Cl)c1 | {
"ESOL (logS)": -6.8159484,
"LogP": 1.7099999999999997,
"Molecular Weight": 309.78200000000004,
"QED": 0.6494140463715549
} | C12H12ClN5OS | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc(Cl)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1 | {
"ESOL (logS)": -6.262201400000002,
"LogP": 4.050500000000003,
"Molecular Weight": 308.77200000000005,
"QED": 0.6203773890845408
} | C17H13ClN4 | ['[16*]c1cccc(Cl)c1', '[8*]C([8*])[8*]', '[16*]c1ccc2nc[nH]c2c1', '[9*]n1ccnc1'] | [['[8*]C([8*])[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C([8*])[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc2nc[nH]c2c1', ['8', '16']]] |
CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C | {
"ESOL (logS)": -17.411506600000006,
"LogP": 0.5434000000000074,
"Molecular Weight": 670.8330000000001,
"QED": 0.11504812478811287
} | C33H46N6O7S | ['[11*]SC', '[1*]C(=O)[C@@H](N)CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](N)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']]... |
COc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](CF)OCC3)ccc1Cl | {
"ESOL (logS)": -8.073651400000003,
"LogP": 4.801740000000004,
"Molecular Weight": 415.8960000000002,
"QED": 0.6136464800792096
} | C22H23ClFN3O2 | ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[13*][C@@H]1Cn2c([14*])nc([14*])c2CCO1', '[16*]c1cc(C)nc(C)c1', '[8*]CF'] | [['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[8*]CF', '[13*][C@@H]1Cn2c([14*])nc([14*])c2CCO1', ['8', '13']], ['[13*][C@@H]1Cn2c([14*])nc([14*])c2CCO1', '[16*]c1ccc(Cl)c([16*])c1', ['14', '16']], ['[13*][C@@H]1Cn2c([14*])nc([14*])c2CCO1', '[16*]c1cc(C)nc(C)c1', ['14', '16']]] |
Cc1cc(OC(C)C(N)=O)nc(-c2ccccc2)n1 | {
"ESOL (logS)": -5.1391272,
"LogP": 1.7046199999999998,
"Molecular Weight": 257.293,
"QED": 0.9038781564686518
} | C14H15N3O2 | ['[14*]c1cc(C)nc([14*])n1', '[3*]O[3*]', '[4*]C(C)C(N)=O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C(C)C(N)=O', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[14*]c1cc(C)nc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
NC(=O)c1cn[nH]c1NC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2 | {
"ESOL (logS)": -4.832582599999999,
"LogP": 1.2733999999999992,
"Molecular Weight": 262.313,
"QED": 0.7612431454219569
} | C13H18N4O2 | ['[6*]C(N)=O', '[14*]c1[nH]ncc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*][C@@H]1C[C@H]2CC[C@@H]1C2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1[nH]ncc1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1[nH]ncc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[15*][C@@H]1C[C@H]2CC[C@@H]1C2', ['8', '15']]] |
CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1c(=O)n(C)c2ccccc21 | {
"ESOL (logS)": -6.859416800000001,
"LogP": 2.0904999999999996,
"Molecular Weight": 386.8390000000001,
"QED": 0.7290714262412366
} | C19H19ClN4O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']]] |
[NH3+]C[C@H]1CCCC[C@H]1Nc1nc2ccc([N+](=O)[O-])cc2o1 | {
"ESOL (logS)": -5.3718702,
"LogP": 1.9485999999999997,
"Molecular Weight": 291.3310000000001,
"QED": 0.6606572653471962
} | C14H19N4O3+ | ['[8*]C[NH3+]', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2o1'] | [['[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2o1', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[8*]C[NH3+]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['8', '15']]] |
Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)c3ccccc3)o2)cc1 | {
"ESOL (logS)": -11.130927200000006,
"LogP": 5.766240000000006,
"Molecular Weight": 463.5800000000002,
"QED": 0.2558953835786321
} | C25H21NO4S2 | ['[16*]c1ccc(C)cc1', '[14*]c1nc(S(=O)(=O)c2ccc(C)cc2)c([14*])o1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(S(=O)(=O)c2ccc(C)cc2)c([14*])o1', ['11', '14']], ['[14*]c1nc(S(=O)(=O)c2ccc(C)cc2)c([14*])o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(C)c1nnc(NC(=O)c2cccc3c2ccn3C)s1 | {
"ESOL (logS)": -5.671864400000001,
"LogP": 3.4055000000000017,
"Molecular Weight": 300.38700000000006,
"QED": 0.8061076017455429
} | C15H16N4OS | ['[8*]C(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2c1ccn2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc2c1ccn2C', ['6', '16']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COc1cc[nH]c(=NS(=O)(=O)c2cnn(C)c2)c1 | {
"ESOL (logS)": -3.3566795999999997,
"LogP": 0.04639999999999955,
"Molecular Weight": 268.298,
"QED": 0.8511569133401241
} | C10H12N4O3S | ['[3*]OC', '[16*]c1cc[nH]c(=NS(=O)(=O)c2cnn(C)c2)c1'] | [['[3*]OC', '[16*]c1cc[nH]c(=NS(=O)(=O)c2cnn(C)c2)c1', ['3', '16']]] |
O=C(NCCN1CCC(Cc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -12.450701400000003,
"LogP": 6.196200000000006,
"Molecular Weight": 481.4670000000001,
"QED": 0.41584934719873223
} | C28H30Cl2N2O | ['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[1*]C(=O)C([8*])[8... |
CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(O)cc2)oc1=O | {
"ESOL (logS)": -7.680785400000004,
"LogP": 4.992600000000005,
"Molecular Weight": 354.4270000000001,
"QED": 0.6903320054652117
} | C20H18O4S | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[14*]c1cc(O)c([16*])c(=O)o1', '[16*]c1ccc(O)cc1'] | [['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*]S[11*]', '[14*]c1cc(O)c([16*])c(=O)o1', ['11', '16']], ['[14*]c1cc(O)c([16*])c(=O)o1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CC(C)Nc1ncnc(Nc2cccc3ncccc23)c1N | {
"ESOL (logS)": -6.028711400000001,
"LogP": 3.1709000000000005,
"Molecular Weight": 294.3620000000001,
"QED": 0.6846230386959619
} | C16H18N6 | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[16*]c1cccc2ncccc12'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc2ncccc12', ['5', '16']]] |
Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O | {
"ESOL (logS)": -8.434057600000003,
"LogP": 4.388620000000003,
"Molecular Weight": 558.5850000000002,
"QED": 0.26035391248783446
} | C31H28F2N4O4 | ['[16*]c1cccc([16*])c1C', '[15*][C@H]1CCc2c([nH]c3c([16*])cc(F)c([16*])c23)C1', '[6*]C(N)=O', '[8*]C(C)(C)O', '[9*]n1c(=O)[nH]c2c(F)cccc2c1=O'] | [['[6*]C(N)=O', '[15*][C@H]1CCc2c([nH]c3c([16*])cc(F)c([16*])c23)C1', ['6', '16']], ['[8*]C(C)(C)O', '[15*][C@H]1CCc2c([nH]c3c([16*])cc(F)c([16*])c23)C1', ['8', '15']], ['[9*]n1c(=O)[nH]c2c(F)cccc2c1=O', '[16*]c1cccc([16*])c1C', ['9', '16']], ['[16*]c1cccc([16*])c1C', '[15*][C@H]1CCc2c([nH]c3c([16*])cc(F)c([16*])c23)C1... |
Nc1cnc(-c2ccc(-c3ccccc3C(F)(F)F)cc2F)cn1 | {
"ESOL (logS)": -5.9893266,
"LogP": 4.550700000000002,
"Molecular Weight": 333.288,
"QED": 0.7000475295701674
} | C17H11F4N3 | ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']], ['[16*]c1ccc([16*])c(F)c1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
O=C(Nc1nccs1)C1CCCN1c1nc2ccccc2o1 | {
"ESOL (logS)": -5.368928000000001,
"LogP": 2.8918000000000017,
"Molecular Weight": 314.37,
"QED": 0.8046161557349704
} | C15H14N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
COc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc1Br | {
"ESOL (logS)": -8.216892600000001,
"LogP": 4.504400000000002,
"Molecular Weight": 469.213,
"QED": 0.6693041479667624
} | C19H12BrF3N2O4 | ['[3*]OC', '[7*]=Cc1ccc([16*])c(Br)c1', '[7*]=C1C(=O)N([10*])N=C1C(F)(F)F', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c(Br)c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])c(Br)c1', '[7*]=C1C(=O)N([10*])N=C1C(F)(F)F', ['7', '7']], ['[7*]=C1C(=O)N([10*])N=C1C(F)(F)F', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1c(CNc2ccc(C(=O)NC(CC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12 | {
"ESOL (logS)": -8.418977400000001,
"LogP": 1.3724199999999998,
"Molecular Weight": 438.44400000000013,
"QED": 0.2989260483564929
} | C21H22N6O5 | ['[16*]c1ccc2nc(N)nc(N)c2c1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(CC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(CC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2nc(N)nc(N)c2c1C', ['8', '16']]] |
Cc1[nH]c2ccc(Br)cc2c1CC(N)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.351726800000002,
"LogP": 5.134720000000002,
"Molecular Weight": 363.68600000000004,
"QED": 0.6648531895733402
} | C17H16BrClN2 | ['[16*]c1c(C)[nH]c2ccc(Br)cc12', '[8*]CC([8*])N', '[16*]c1ccc(Cl)cc1'] | [['[8*]CC([8*])N', '[16*]c1c(C)[nH]c2ccc(Br)cc12', ['8', '16']], ['[8*]CC([8*])N', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CO[C@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)CO[C@@H](OCC[C@@H](/C=C/[C@@H](C)[C@H]2[C@@H](O)[C@@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@@H]1O | {
"ESOL (logS)": -10.863704800000006,
"LogP": -0.5680999999999914,
"Molecular Weight": 788.969,
"QED": 0.11790707968658214
} | C40H68O15 | ['[3*]OC', '[13*][C@@H]1OC[C@@H]([15*])[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1OC[C@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[4*]CC[C@@H](C=[7*])C(C)C', '[7*]=C[C@H]([8*])C', '[15*][C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@]12O'] | [['[3*]O[3*]', '[4*]CC[C@@H](C=[7*])C(C)C', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]OC', '[13*][C@@H]1OC[C@@H]([15*])[C@H]([15*])[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*]... |
CCN(CC)Cc1c(O)c(Cl)cc2c(C)c(C)c(=O)oc12 | {
"ESOL (logS)": -6.665419800000001,
"LogP": 3.6106400000000027,
"Molecular Weight": 309.79300000000006,
"QED": 0.8766030267122813
} | C16H20ClNO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[16*]c1c(O)c(Cl)cc2c(C)c(C)c(=O)oc12'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(O)c(Cl)cc2c(C)c(C)c(=O)oc12', ['8', '16']]] |
CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -10.0167902,
"LogP": 2.6438000000000006,
"Molecular Weight": 362.4510000000001,
"QED": 0.6717950987144249
} | C18H22N2O4S | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[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', '[16*]c1ccccc1... |
CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)Nc3cccnc3)cc2)cc1 | {
"ESOL (logS)": -9.912383400000001,
"LogP": 3.4154000000000018,
"Molecular Weight": 418.49700000000007,
"QED": 0.3315669041384106
} | C24H26N4O3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](C)[C@H]([4*])C(=O)NO', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)[C@H]([4*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)[C@H]([4*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[... |
Cc1nc2ccccn2c1C(=O)NCc1ccncc1 | {
"ESOL (logS)": -4.620748399999999,
"LogP": 1.96772,
"Molecular Weight": 266.304,
"QED": 0.7881022951015816
} | C15H14N4O | ['[14*]c1c(C)nc2ccccn12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2ccccn12', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC(=O)NC12CC3CC(C)(CC(C1)c1ccccc13)O2 | {
"ESOL (logS)": -3.993933000000001,
"LogP": 3.0627000000000013,
"Molecular Weight": 271.36,
"QED": 0.8521977843778497
} | C17H21NO2 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*]C12CC3CC(C)(CC(C1)c1ccccc13)O2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C12CC3CC(C)(CC(C1)c1ccccc13)O2', ['5', '13']]] |
COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(OC)c1O | {
"ESOL (logS)": -5.947609600000002,
"LogP": 2.602600000000001,
"Molecular Weight": 360.31800000000015,
"QED": 0.6076698660253153
} | C18H16O8 | ['[3*]OC', '[14*]c1oc2cc([16*])c(O)c([16*])c2c(=O)c1[16*]', '[16*]c1ccc(O)c(O)c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[14*]c1oc2cc([16*])c(O)c([16*])c2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1oc2cc([16*])c(O)c([16*])c2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1oc2cc([16*])c(O)c([16*])c2c(=O)c1[16*]', ['3', '16']], ['[14*]c1oc2cc([16*])c(O)c([16*])c2c(=O)c1[16*]', '[16*]c1ccc(O)c(O)c1', ['14', '16']]] |
CCOC(=O)CC(C)(C)NCC(O)COc1ccccc1C | {
"ESOL (logS)": -9.2516728,
"LogP": 2.0561199999999995,
"Molecular Weight": 309.406,
"QED": 0.6834686731773784
} | C17H27NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC([4*])(C)C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)CC([4*])(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[1*]C(=O)CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1Cc1c[nH]c2ccccc12 | {
"ESOL (logS)": -7.565185200000003,
"LogP": 5.222100000000003,
"Molecular Weight": 399.88100000000014,
"QED": 0.4870514116342493
} | C24H18ClN3O | ['[13*][C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[8*]C[8*]', '[13*][C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
Cc1cc(CN(C)S(=O)(=O)Cc2ccccc2C)no1 | {
"ESOL (logS)": -6.5206724000000005,
"LogP": 2.253240000000001,
"Molecular Weight": 294.37600000000003,
"QED": 0.8482005048586236
} | C14H18N2O3S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1C', ['8', '16']]] |
CCc1sc(C(=O)N2CCCC(c3cc(C(N)=O)[nH]n3)C2)cc1C | {
"ESOL (logS)": -6.1022808,
"LogP": 2.4607200000000002,
"Molecular Weight": 346.456,
"QED": 0.8905120841756811
} | C17H22N4O2S | ['[8*]CC', '[14*]c1cc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1cc([14*])[nH]n1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC', '[14*]c1cc(C)c([14*])s1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2[nH]c1=O | {
"ESOL (logS)": -11.612840000000004,
"LogP": 4.813100000000004,
"Molecular Weight": 431.38500000000016,
"QED": 0.2829244096593538
} | C20H22N3O6P | ['[4*]CC', '[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]CC', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1cc2ccccc2[nH]c1=O'] | [['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
Cc1cc(C)nc(SC(C)c2nc3ccccc3c(=O)[nH]2)n1 | {
"ESOL (logS)": -5.606308800000001,
"LogP": 3.1832400000000014,
"Molecular Weight": 312.398,
"QED": 0.5938384108378519
} | C16H16N4OS | ['[14*]c1nc(C)cc(C)n1', '[11*]S[11*]', '[4*]C([8*])C', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
CS(=O)(=O)N1CC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]2C1 | {
"ESOL (logS)": -3.557775600000001,
"LogP": 1.8872000000000002,
"Molecular Weight": 320.45800000000014,
"QED": 0.7932562547672737
} | C17H24N2O2S | ['[12*]S(C)(=O)=O', '[5*]N1CC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]2C1'] | [['[5*]N1CC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]2C1', '[12*]S(C)(=O)=O', ['5', '12']]] |
CN(Cc1ccc(O)cc1)C(=O)NC1CCC(O)CC1 | {
"ESOL (logS)": -4.547155399999999,
"LogP": 1.8371,
"Molecular Weight": 278.35200000000003,
"QED": 0.7896078780683897
} | C15H22N2O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COc1ccccc1-n1c(SCC(=O)OC(C)C)nc2cccnc21 | {
"ESOL (logS)": -8.221961,
"LogP": 3.472800000000002,
"Molecular Weight": 357.43500000000006,
"QED": 0.4970350726698396
} | C18H19N3O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1c([14*])nc2cccnc21', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nc2cccnc21', '[16*]c1ccccc1[16*]', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2cccnc21', ['11', '14']]] |
Cc1ccc2c(OCC3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1 | {
"ESOL (logS)": -8.356581400000003,
"LogP": 4.165120000000003,
"Molecular Weight": 417.5090000000002,
"QED": 0.6752447520125215
} | C25H27N3O3 | ['[16*]c1cccc2nc(C)ccc12', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)NC(=O)CO2'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2nc(C)ccc12', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)NC(=O)CO2', ['8', '16']]] |
CC(C)CC1CC(=O)Nc2c1c(O)nn2C1CCCC1 | {
"ESOL (logS)": -5.384372600000002,
"LogP": 3.1757000000000017,
"Molecular Weight": 277.36800000000005,
"QED": 0.8913388120685924
} | C15H23N3O2 | ['[9*]n1nc(O)c2c1NC(=O)CC2CC(C)C', '[15*]C1CCCC1'] | [['[9*]n1nc(O)c2c1NC(=O)CC2CC(C)C', '[15*]C1CCCC1', ['9', '15']]] |
CCc1ccc(N2CC(C(=O)N3CCN(CC)CC3)CC2=O)cc1 | {
"ESOL (logS)": -5.7571328,
"LogP": 1.7659999999999996,
"Molecular Weight": 329.4440000000001,
"QED": 0.8454719317256216
} | C19H27N3O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Fc1cc(F)cc(C#Cc2cncnc2)c1 | {
"ESOL (logS)": -2.405776,
"LogP": 2.1546000000000003,
"Molecular Weight": 216.19000000000003,
"QED": 0.6304434049386538
} | C12H6F2N2 | ['Fc1cc(F)cc(C#Cc2cncnc2)c1'] | [] |
Cc1nc(NC(=O)CSc2nnc(-c3ccco3)n2C)sc1C | {
"ESOL (logS)": -6.926455400000002,
"LogP": 2.879240000000001,
"Molecular Weight": 349.4410000000001,
"QED": 0.7129435216630995
} | C14H15N5O2S2 | ['[14*]c1nc(C)c(C)s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[14*]c1ccco1', ['14', '14']]] |
Cc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 | {
"ESOL (logS)": -10.5451136,
"LogP": 3.5009200000000016,
"Molecular Weight": 490.57000000000016,
"QED": 0.5297773445029919
} | C26H33F3N4O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCC([15*])C([15*])C1', '[5*]N(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])C([15*])C1', ['5', '15']], ['[5*]N(C)C', '[15*]C1CCC([15*])C([15*])C1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCC([... |
Nc1ncc(Br)cc1S(=O)(=O)NC1CCCCCC1 | {
"ESOL (logS)": -5.352511200000001,
"LogP": 2.4274000000000004,
"Molecular Weight": 348.26600000000025,
"QED": 0.821874978524916
} | C12H18BrN3O2S | ['[12*]S(=O)(=O)c1cc(Br)cnc1N', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)cnc1N', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']]] |
CN(C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -7.1992926,
"LogP": 1.3341999999999998,
"Molecular Weight": 420.4430000000002,
"QED": 0.6995497291017816
} | C19H20N2O7S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1',... |
CCc1ccccc1OCC(=O)NCCC(=O)N1CCCC1 | {
"ESOL (logS)": -7.749813,
"LogP": 1.7564999999999997,
"Molecular Weight": 304.3900000000001,
"QED": 0.8347980564209374
} | C17H24N2O3 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Br)c1O | {
"ESOL (logS)": -5.534442,
"LogP": 1.2557999999999996,
"Molecular Weight": 409.24000000000007,
"QED": 0.6567398269945418
} | C16H17BrN4O4 | ['[1*]C(=O)C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1cccc(Br)c1O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)[nH]c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1O', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']]] |
CC1(COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)Cn2cc([N+](=O)[O-])nc2O1 | {
"ESOL (logS)": -8.709561800000003,
"LogP": 4.707200000000004,
"Molecular Weight": 419.35900000000015,
"QED": 0.4421970168236392
} | C20H16F3N3O4 | ['[13*]C1(C)Cn2cc([N+](=O)[O-])nc2O1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[13*]C1(C)Cn2cc([N+](=O)[O-])nc2O1', ['8', '13']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
C[C@H](/N=C(\S)Nc1ccc(Br)cn1)C1CCCCC1 | {
"ESOL (logS)": -6.759975200000003,
"LogP": 4.510600000000003,
"Molecular Weight": 342.3060000000002,
"QED": 0.4817371332052375
} | C14H20BrN3S | ['[5*]N/C(S)=N/[C@H]([8*])C', '[14*]c1ccc(Br)cn1', '[15*]C1CCCCC1'] | [['[5*]N/C(S)=N/[C@H]([8*])C', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[5*]N/C(S)=N/[C@H]([8*])C', '[15*]C1CCCCC1', ['8', '15']]] |
COc1nc(C)nc(NCc2ccc(Cl)cc2)c1N | {
"ESOL (logS)": -5.7302382000000005,
"LogP": 2.6413200000000003,
"Molecular Weight": 278.74300000000005,
"QED": 0.8993570729643784
} | C13H15ClN4O | ['[3*]OC', '[14*]c1nc(C)nc([14*])c1N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[14*]c1nc(C)nc([14*])c1N', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc([14*])c1N', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(=O)N1CCCN(CCN(C)c2ccccc2)c2ccccc21 | {
"ESOL (logS)": -6.740508000000002,
"LogP": 3.386000000000002,
"Molecular Weight": 323.4400000000001,
"QED": 0.8628082927945857
} | C20H25N3O | ['[1*]C(C)=O', '[5*]N1CCCN([5*])c2ccccc21', '[4*]CC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCCN([5*])c2ccccc21', ['1', '5']], ['[4*]CC[4*]', '[5*]N1CCCN([5*])c2ccccc21', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
Cc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2C)cc1 | {
"ESOL (logS)": -6.6818310000000025,
"LogP": 3.387940000000002,
"Molecular Weight": 324.4240000000001,
"QED": 0.9371693855273019
} | C20H24N2O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1cccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)c1 | {
"ESOL (logS)": -6.291076600000001,
"LogP": 2.9549200000000004,
"Molecular Weight": 337.3350000000001,
"QED": 0.7875222706779041
} | C18H15N3O4 | ['[16*]c1cccc(C)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
CO/N=C(\CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -16.0492154,
"LogP": 7.920700000000007,
"Molecular Weight": 690.512,
"QED": 0.12890472995944624
} | C32H31Cl2F6N3O3 | ['[4*]CCC([8*])/C(C[4*])=N/OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])/C(C[4*])=N/OC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([8*])/C(C[4*])=N/OC', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16... |
O=C(N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O)c1ccc(O)cc1Cl | {
"ESOL (logS)": -10.809245400000002,
"LogP": 5.030400000000003,
"Molecular Weight": 507.7570000000002,
"QED": 0.35789667805069475
} | C23H17Cl3N2O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', '[16*]c1ccc(O)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1Cl', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', ['6', '16']], ['[4*][C@@H](C[8... |
COC(=O)C1(c2ccccc2)CCN(C(=O)C2CCC2)CC1 | {
"ESOL (logS)": -5.318130200000001,
"LogP": 2.5199000000000007,
"Molecular Weight": 301.38600000000014,
"QED": 0.8060036459249565
} | C18H23NO3 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
CC1CN(CC(=O)NCCCN2CCCCCC2=O)c2ccccc21 | {
"ESOL (logS)": -7.732490199999999,
"LogP": 2.519,
"Molecular Weight": 343.471,
"QED": 0.807714167891703
} | C20H29N3O2 | ['[5*]N1CC(C)c2ccccc21', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCCCC1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)c2ccccc21', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']]] |
O=C(NCCCn1cccn1)c1ccc(Cl)c(N2CCCC2=O)c1 | {
"ESOL (logS)": -7.664813600000001,
"LogP": 2.4834000000000005,
"Molecular Weight": 346.8180000000002,
"QED": 0.817011543902584
} | C17H19ClN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1', '[16*]c1ccc(Cl)c([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']], ['[10*]N1CCCC1=O', '[16*]c1ccc(Cl)c([16*])c1', ['10', '16']]] |
CCOCC1CCCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1 | {
"ESOL (logS)": -7.070452000000001,
"LogP": 2.648880000000001,
"Molecular Weight": 342.8480000000001,
"QED": 0.824369345762175
} | C15H19ClN2O3S | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccc(Cl)c1C#N'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccc(Cl)c1C#N', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cc1cc(B(O)O)cnc1N1CCOCC1 | {
"ESOL (logS)": -1.5457731999999995,
"LogP": -1.0935800000000002,
"Molecular Weight": 222.05299999999994,
"QED": 0.6219860070048279
} | C10H15BN2O3 | ['[14*]c1ncc(B(O)O)cc1C', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1ncc(B(O)O)cc1C', ['5', '14']]] |
O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 | {
"ESOL (logS)": -8.133769800000003,
"LogP": 3.755600000000003,
"Molecular Weight": 542.5390000000001,
"QED": 0.42320199585150775
} | C26H21F3N4O4S | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccccc2c(=O)[nH]1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc2ccccc2c(=O)[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC(NC(=O)NC(C)c1ccncc1)c1nc(C)cs1 | {
"ESOL (logS)": -7.1469504000000015,
"LogP": 3.3580200000000024,
"Molecular Weight": 304.41900000000004,
"QED": 0.8898001430622318
} | C15H20N4OS | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccncc1', '[14*]c1nc(C)cs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
c1cn2c(-c3ccoc3)cncc2n1 | {
"ESOL (logS)": -2.7174121999999996,
"LogP": 1.9892999999999994,
"Molecular Weight": 185.18599999999998,
"QED": 0.581872517202573
} | C10H7N3O | ['[14*]c1cncc2nccn12', '[16*]c1ccoc1'] | [['[14*]c1cncc2nccn12', '[16*]c1ccoc1', ['14', '16']]] |
COc1ccc(Cl)c2c1CCC(CN1CCC(O)(c3ccccc3)CC1)C2=O | {
"ESOL (logS)": -7.518190600000002,
"LogP": 4.077300000000003,
"Molecular Weight": 399.9180000000001,
"QED": 0.8412159030764912
} | C23H26ClNO3 | ['[3*]OC', '[15*]C1CCc2c([16*])ccc(Cl)c2C1=O', '[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1'] | [['[3*]OC', '[15*]C1CCc2c([16*])ccc(Cl)c2C1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCc2c([16*])ccc(Cl)c2C1=O', ['8', '15']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', ['15', '16']]] |
CC(C)c1nnc(SCCCC#N)n1Cc1ccco1 | {
"ESOL (logS)": -8.590798800000002,
"LogP": 3.4386800000000024,
"Molecular Weight": 290.392,
"QED": 0.5769190387163657
} | C14H18N4OS | ['[8*]C(C)C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CCCC#N', '[8*]C[8*]', '[14*]c1ccco1'] | [['[4*]CCCC#N', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C(C)C', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
COc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(C)cc2)c1 | {
"ESOL (logS)": -8.465802400000003,
"LogP": 4.430240000000003,
"Molecular Weight": 429.47600000000017,
"QED": 0.48917603110868146
} | C25H23N3O4 | ['[3*]OC', '[16*]c1cccc(/N=c2\\oc3c(C)ncc([16*])c3cc2[16*])c1', '[8*]CO', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc(/N=c2\\oc3c(C)ncc([16*])c3cc2[16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(/N=c2\\oc3c(C)ncc([16*])c3cc2[16*])c1', ['6', '16']], ['[8*]CO', '[16*]c1cccc(/N=c2\\oc3c(C)ncc([16*])c3cc2[16*])c1', ... |
CCc1ccc2cc(CCn3ncc4nc(-n5cc(C(=O)O)cn5)nc(O)c43)ccc2c1 | {
"ESOL (logS)": -8.4020854,
"LogP": 3.374100000000001,
"Molecular Weight": 428.4520000000001,
"QED": 0.4254723183882497
} | C23H20N6O3 | ['[8*]CC', '[16*]c1ccc2cc([16*])ccc2c1', '[8*]CC[8*]', '[9*]n1ncc2nc([14*])nc(O)c21', '[9*]n1cc([16*])cn1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC[8*]', '[9*]n1ncc2nc([14*])nc(O)c21', ['8', '9']], ['[8*]CC', '[16*]c1ccc2cc([16*])ccc2c1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccc2cc([16*])ccc2c1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[9*]n1ncc2nc([14*])nc(O)c21', ['9', '14']]] |
Cc1nn(-c2ncnc3[nH]cnc23)c(C)c1[C@@H](C)C[NH3+] | {
"ESOL (logS)": -3.602012399999999,
"LogP": 0.50084,
"Molecular Weight": 272.33599999999996,
"QED": 0.7247595482371291
} | C13H18N7+ | ['[9*]n1nc(C)c([16*])c1C', '[14*]c1ncnc2[nH]cnc12', '[8*][C@@H](C)C[NH3+]'] | [['[8*][C@@H](C)C[NH3+]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[14*]c1ncnc2[nH]cnc12', ['9', '14']]] |
FC(F)(F)Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC(F)(F)F)cc3)cc2)cc1 | {
"ESOL (logS)": -11.869841600000004,
"LogP": 7.824600000000006,
"Molecular Weight": 450.3780000000001,
"QED": 0.2815431450588856
} | C24H16F6O2 | ['[3*]OC(F)(F)F', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1ccc(C=[7*])cc1', '[7*]=Cc1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1ccc(C=[7*])cc1', ['7', '7']], ['[7*]=Cc1ccc(C=[7*])cc1', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
O=C(Cc1ccc(Cl)c(Cl)c1)N1c2ccccc2CCC1CN1CCCC1 | {
"ESOL (logS)": -8.305999600000007,
"LogP": 4.979700000000006,
"Molecular Weight": 403.35300000000035,
"QED": 0.7190636834180405
} | C22H24Cl2N2O | ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N1c2ccccc2CCC1[13*]', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1c2ccccc2CCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1c2ccccc2CCC1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CN(C)CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -19.7353348,
"LogP": 8.639300000000004,
"Molecular Weight": 734.609,
"QED": 0.0778558424345206
} | C35H39Cl2F6N3O3 | ['[5*]N(C)C', '[4*]CC[4*]', '[3*]O/N=C(\\C[4*])C([8*])CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]O/N=C(\\C[4*])C([8*])CC[4*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[3*]O/N=C(\\C[4*])C([8*])CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[3*]O/N=C(\\C[4*])C([8*])CC[4*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*... |
CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | {
"ESOL (logS)": -23.640427899999988,
"LogP": -3.696830000000011,
"Molecular Weight": 953.1339999999996,
"QED": 0.015279273666005021
} | C41H68N12O12S | ['[1*]C(=O)[C@@H](N)CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[4*]C... | [['[1*]C(=O)[C@@H](N)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', [... |
O=C1OC([C@@H](O)CO)[C@H](O)[C@@H]1O | {
"ESOL (logS)": 0.13384799999999997,
"LogP": -3.0132,
"Molecular Weight": 178.14000000000001,
"QED": 0.3353143540257645
} | C6H10O6 | ['[13*]C1OC(=O)[C@@H](O)[C@H]1O', '[8*][C@@H](O)CO'] | [['[8*][C@@H](O)CO', '[13*]C1OC(=O)[C@@H](O)[C@H]1O', ['8', '13']]] |
O=C(OC1CSSC1)c1ccc[nH]1 | {
"ESOL (logS)": -3.5439668,
"LogP": 1.9350999999999998,
"Molecular Weight": 215.29900000000004,
"QED": 0.6044311848566246
} | C8H9NO2S2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CSSC1', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CSSC1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']]] |
CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)CCc2ccccc2)cc1 | {
"ESOL (logS)": -18.952629,
"LogP": 7.108900000000007,
"Molecular Weight": 665.8100000000002,
"QED": 0.11981709181235588
} | C39H44FN5O4 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])c(=O)n2c([14*])c([14*])nc12', '[8*]C[8*]', '[16*]c1ccccc1F', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(CC)CC', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(CC)CC', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)n2c([14*])c(... |
CN(CCC#N)C(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 | {
"ESOL (logS)": -6.698861200000001,
"LogP": 3.0640800000000015,
"Molecular Weight": 349.43400000000014,
"QED": 0.8520029798157864
} | C21H23N3O2 | ['[5*]N([5*])C', '[4*]CCC#N', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']]] |
COCCN(CC(N)=O)S(=O)(=O)c1ccc(C)c(C)c1 | {
"ESOL (logS)": -6.8206352,
"LogP": 0.42584000000000066,
"Molecular Weight": 300.38000000000005,
"QED": 0.7902570558443548
} | C13H20N2O4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[12*]S(=O)(=O)c1ccc(C)c(C)c1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']]] |
C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C | {
"ESOL (logS)": -9.514788800000003,
"LogP": 4.370000000000004,
"Molecular Weight": 506.72400000000033,
"QED": 0.3650867436437321
} | C30H50O6 | ['[8*][C@H](C)CC[C@H](O)C(C)(C)O', '[15*][C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]([15*])(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]([15*])(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C', ['6', '15']], ['[8*][C@H](C)CC[C@H](O)C(C)(C)O', '[15*][C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]([15*])(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C', ['8', '15']]] |
COc1cc(C#N)ccc1CNc1cccc(C)c1N | {
"ESOL (logS)": -5.9953064000000005,
"LogP": 3.0696000000000003,
"Molecular Weight": 267.332,
"QED": 0.835065129700704
} | C16H17N3O | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc(C)c1N'] | [['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1N', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1[16*]', ['8', '16']]] |
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