smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1ccccc1O | {
"ESOL (logS)": -6.277798200000002,
"LogP": 3.6550000000000025,
"Molecular Weight": 383.4110000000001,
"QED": 0.5644845636597217
} | C22H17N5O2 | ['[6*]C(=O)N1N=C(c2nc3ccccc3[nH]2)CC1[13*]', '[16*]c1ccncc1', '[16*]c1ccccc1O'] | [['[6*]C(=O)N1N=C(c2nc3ccccc3[nH]2)CC1[13*]', '[16*]c1ccncc1', ['6', '16']], ['[6*]C(=O)N1N=C(c2nc3ccccc3[nH]2)CC1[13*]', '[16*]c1ccccc1O', ['13', '16']]] |
O=C(NO)c1cnc(NC2(c3cccc(Cl)c3)CCCC2)nc1 | {
"ESOL (logS)": -6.3074562000000025,
"LogP": 3.1304000000000016,
"Molecular Weight": 332.79100000000017,
"QED": 0.5911724319977546
} | C16H17ClN4O2 | ['[6*]C(=O)NO', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[16*]c1cccc(Cl)c1'] | [['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[6*]C(=O)NO', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[15*]C1([15*])CCCC1', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC=O)C(C)C | {
"ESOL (logS)": -22.80048560000001,
"LogP": 6.491800000000007,
"Molecular Weight": 481.71800000000036,
"QED": 0.10851089369562732
} | C28H51NO5 | ['[4*][C@H](C[8*])CCCCCCCCCCC', '[13*][C@@H]1OC(=O)[C@H]1[15*]', '[8*]CCCCCC', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]NC=O'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H](C[8*])CCCCCCCCCCC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]NC=O', ['4', '5']], ['[4*][C@H](C[8*])CCCCCCCCCCC', '[13*][C@@H]1OC(=O)[C@H]1[15*]', ['8', '13']], ['[8*]CCCCCC', '[13*][C@@H]1OC(=O)[C@H]1[15*]', ['8', '15']]] |
Cc1cc(C(=O)[O-])ccc1-c1ccc(C(=O)N2CCCCC2)cc1 | {
"ESOL (logS)": -5.531301400000001,
"LogP": 2.651620000000001,
"Molecular Weight": 322.38400000000007,
"QED": 0.8726202532692668
} | C20H20NO3- | ['[16*]c1ccc([16*])c(C)c1', '[6*]C(=O)[O-]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[6*]C(=O)[O-]', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])c(C)c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
N#Cc1cnn(-c2ncnc3sc4c(c23)-c2ccccc2CC4)c1NC=O | {
"ESOL (logS)": -5.782986000000001,
"LogP": 3.082580000000001,
"Molecular Weight": 372.4130000000001,
"QED": 0.5575685728201871
} | C19H12N6OS | ['[9*]n1ncc(C#N)c1[14*]', '[14*]c1ncnc2sc3c(c12)-c1ccccc1CC3', '[5*]NC=O'] | [['[5*]NC=O', '[9*]n1ncc(C#N)c1[14*]', ['5', '14']], ['[9*]n1ncc(C#N)c1[14*]', '[14*]c1ncnc2sc3c(c12)-c1ccccc1CC3', ['9', '14']]] |
OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(Br)cc1 | {
"ESOL (logS)": -8.079917600000003,
"LogP": 4.893100000000005,
"Molecular Weight": 386.333,
"QED": 0.8086728081433701
} | C21H24BrNO | ['[4*]CC([8*])O', '[5*]N1C2CCC1CC([15*])C2', '[16*]c1ccccc1', '[16*]c1ccc(Br)cc1'] | [['[4*]CC([8*])O', '[5*]N1C2CCC1CC([15*])C2', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc(Br)cc1', ['8', '16']], ['[5*]N1C2CCC1CC([15*])C2', '[16*]c1ccccc1', ['15', '16']]] |
Cc1nn(C)c(=O)c(C(=O)N2C[C@H](c3ccc(F)cc3)C[C@@H]2C)c1C | {
"ESOL (logS)": -4.794389600000001,
"LogP": 2.5544400000000005,
"Molecular Weight": 343.4020000000001,
"QED": 0.8420142180950421
} | C19H22FN3O2 | ['[16*]c1c(C)c(C)nn(C)c1=O', '[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C[C@@H]1C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C[C@@H]1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)c(C)nn(C)c1=O', ['6', '16']], ['[5*]N1C[C@H]([15*])C[C@@H]1C', '[16*]c1ccc(F)cc1', ['15', '16']]] |
Cc1cc2c(s1)CN(C)CC2(C)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.412412200000002,
"LogP": 4.570420000000004,
"Molecular Weight": 336.298,
"QED": 0.737292708010733
} | C16H18BrNS | ['Cc1cc2c(s1)CN(C)CC2(C)c1ccc(Br)cc1'] | [] |
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccc(Cl)cc2s1 | {
"ESOL (logS)": -13.888715000000005,
"LogP": 6.172000000000005,
"Molecular Weight": 541.0250000000002,
"QED": 0.24049006877406037
} | C27H25ClN2O6S | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*]... |
NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CNCC2 | {
"ESOL (logS)": -3.4399964,
"LogP": 1.2702999999999998,
"Molecular Weight": 276.7270000000001,
"QED": 0.8675406151587461
} | C13H13ClN4O | ['[6*]C(N)=O', '[9*]n1nc([14*])c2c1CCNC2', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(N)=O', '[9*]n1nc([14*])c2c1CCNC2', ['6', '14']], ['[9*]n1nc([14*])c2c1CCNC2', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
COc1cc2c(c(OCC(=O)NC(C)C)c1)C(=O)O[C@@H](C)CCCC(=O)CCCCC2 | {
"ESOL (logS)": -8.285853000000005,
"LogP": 3.999800000000003,
"Molecular Weight": 433.5450000000004,
"QED": 0.7060401274786066
} | C24H35NO6 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)CCCCCC(=O)CCC[C@H](C)OC2=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[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*])c2c(c1)CCCCCC(=O)CCC[C@H](C)OC2=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c2c(c1)CCCCCC(=O)CCC[C@H](C)OC2=O', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]] |
CCCCCCCCCN(CCCCCCCCC)CCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12 | {
"ESOL (logS)": -26.13091479999999,
"LogP": 12.25729999999998,
"Molecular Weight": 639.8090000000002,
"QED": 0.07553298970300697
} | C37H51F6NO | ['[4*]CCCCCCCCC', '[5*]N([5*])[5*]', '[4*]CCCCCCCCC', '[4*]CCC([8*])O', '[16*]c1ccc2cc([16*])c3ccc([16*])cc3c2c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[4*]CCCCCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])O', '[16*]c1ccc2cc([16*])c3ccc([16*])cc3c2c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2cc([16*])c3ccc([16*])cc3c2c1', ['8', '16']], ['[8*]C(F)(F)F', '... |
COc1ccc(NC(=O)CN2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1 | {
"ESOL (logS)": -9.471468600000001,
"LogP": 3.5880000000000027,
"Molecular Weight": 438.55300000000017,
"QED": 0.6082049577725297
} | C23H26N4O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1c... |
Cc1nn(C)c(C)c1C1CCCN1C(=O)C1(C)CCOCC1 | {
"ESOL (logS)": -4.535414600000001,
"LogP": 2.5171400000000004,
"Molecular Weight": 305.4220000000001,
"QED": 0.8432872889669322
} | C17H27N3O2 | ['[16*]c1c(C)nn(C)c1C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[15*]C1(C)CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1(C)CCOCC1', ['6', '15']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)nn(C)c1C', ['13', '16']]] |
CC(NC(=O)CNc1ccc(C(N)=O)cc1)c1ccccc1Cl | {
"ESOL (logS)": -7.659944599999999,
"LogP": 2.7282,
"Molecular Weight": 331.803,
"QED": 0.7605753571906732
} | C17H18ClN3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1Cl', ['8', '16']]] |
N=c1oc2c(O)c(O)ccc2cc1C(=O)Nc1ccccc1O | {
"ESOL (logS)": -3.9674053000000002,
"LogP": 2.2813700000000003,
"Molecular Weight": 312.281,
"QED": 0.46390740761374294
} | C16H12N2O5 | ['[16*]c1cc2ccc(O)c(O)c2oc1=N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccc(O)c(O)c2oc1=N', ['6', '16']]] |
Cc1cccc(C)c1NC(=O)CNC(=O)C1CC1C | {
"ESOL (logS)": -5.418997599999999,
"LogP": 2.01414,
"Molecular Weight": 260.337,
"QED": 0.8697539679875719
} | C15H20N2O2 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1C', ['6', '15']]] |
Cc1nn(C)c(C)c1C(=O)N1CCN(C(=O)CO)CC1 | {
"ESOL (logS)": -2.229626800000001,
"LogP": -0.6863599999999985,
"Molecular Weight": 280.32800000000003,
"QED": 0.7778343274880001
} | C13H20N4O3 | ['[16*]c1c(C)nn(C)c1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C', ['6', '16']]] |
COc1ccccc1OCC(=O)NC1CC2CCC1C2 | {
"ESOL (logS)": -6.481801600000001,
"LogP": 2.3788,
"Molecular Weight": 275.34799999999996,
"QED": 0.8971944836807052
} | C16H21NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC2CCC1C2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC2CCC1C2', ['5', '15']]] |
CCCCc1nc2ccc(C3=NN4CCCC4C3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | {
"ESOL (logS)": -11.823131600000004,
"LogP": 5.206700000000004,
"Molecular Weight": 544.6630000000002,
"QED": 0.28769188561982767
} | C32H32N8O | ['[8*]CCCC', '[9*]n1c([14*])nc2ccc(C3=NN4CCCC4C3)cc2c1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2ccc(C3=NN4CCCC4C3)cc2c1=O', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nc2ccc(C3=NN4CCCC4C3)cc2c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CCO/C(O)=C1/C(C)=NC(=S)NC1c1ccc(OC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -7.735709800000002,
"LogP": 3.695000000000002,
"Molecular Weight": 386.42900000000014,
"QED": 0.3502298173877558
} | C19H18N2O5S | ['[4*]CC', '[3*]O/C(O)=C1/C(C)=NC(=S)NC1[13*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O/C(O)=C1/C(C)=NC(=S)NC1[13*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[3*]O/C(O)=C1/C(C)=NC(=S)NC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
C[C@@H]1CC(=O)C=C2C(=O)[C@@H]3[C@@H](C3(C)C)[C@]21C | {
"ESOL (logS)": -2.5626621999999997,
"LogP": 2.3829000000000002,
"Molecular Weight": 218.29599999999996,
"QED": 0.6252902133165669
} | C14H18O2 | ['C[C@@H]1CC(=O)C=C2C(=O)[C@@H]3[C@@H](C3(C)C)[C@]21C'] | [] |
O=C(c1cc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -4.692039200000002,
"LogP": 2.490500000000001,
"Molecular Weight": 333.3910000000001,
"QED": 0.7838146701273678
} | C20H19N3O2 | ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)[nH]1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)[nH]1', ['6', '14']]] |
NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(Br)o1 | {
"ESOL (logS)": -5.3096284,
"LogP": 2.2678000000000003,
"Molecular Weight": 368.212,
"QED": 0.7224931267462328
} | C13H10BrN3O3S | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)o1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)o1', ['6', '14']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1nc(C)n(CC2CCCN(Cc3ccc4c(c3)OCCO4)C2)n1 | {
"ESOL (logS)": -6.151500800000002,
"LogP": 2.5783400000000007,
"Molecular Weight": 342.44300000000015,
"QED": 0.8547210695554461
} | C19H26N4O2 | ['[9*]n1nc(C)nc1C', '[8*]C[8*]', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
CS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1 | {
"ESOL (logS)": -16.370422400000006,
"LogP": 7.485700000000005,
"Molecular Weight": 709.7470000000003,
"QED": 0.10589621161200306
} | C34H27F4N5O4S2 | ['[4*]CCS(C)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc2nccc([16*])c2s1', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc2nccc([16*])c2s1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CCS(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9... |
COc1ccc(CNC(CCCN=C(N)N)C(=O)O)cc1OC | {
"ESOL (logS)": -8.846288200000002,
"LogP": 0.3002000000000016,
"Molecular Weight": 324.38100000000003,
"QED": 0.2762923808717626
} | C15H24N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C(CCCN=C(N)N)C(=O)O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(CCCN=C(N)N)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CN(CC(=O)Nc1ccc(-c2ccccc2)cc1)S(C)(=O)=O | {
"ESOL (logS)": -6.625672600000001,
"LogP": 2.1834999999999996,
"Molecular Weight": 318.3980000000001,
"QED": 0.9186882505701615
} | C16H18N2O3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=c1n(CCSc2nc(-c3cccnc3)n[nH]2)nc2ccccn12 | {
"ESOL (logS)": -5.975272800000001,
"LogP": 1.4683999999999997,
"Molecular Weight": 339.38400000000007,
"QED": 0.5534535936545968
} | C15H13N7OS | ['[9*]n1nc2ccccn2c1=O', '[4*]CC[8*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1cccnc1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
O=C(Nc1n[nH]c2cccc(F)c12)c1ccc2nnnn2c1 | {
"ESOL (logS)": -3.511928599999999,
"LogP": 1.3919999999999995,
"Molecular Weight": 297.253,
"QED": 0.5820280514584018
} | C13H8FN7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c2cccc(F)c12', '[16*]c1ccc2nnnn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2cccc(F)c12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2nnnn2c1', ['6', '16']]] |
CCN(Cc1ccccc1Cl)C(=O)c1cnn(CC)c1 | {
"ESOL (logS)": -7.1788294000000015,
"LogP": 3.218700000000002,
"Molecular Weight": 291.78200000000004,
"QED": 0.8481827989492822
} | C15H18ClN3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccccc1F | {
"ESOL (logS)": -9.023325600000002,
"LogP": 4.650300000000003,
"Molecular Weight": 356.39300000000003,
"QED": 0.44909199852610937
} | C21H21FO4 | ['[3*]OC', '[16*]c1cc(O)c([16*])c(O)c1[16*]', '[7*]=CC[8*]', '[7*]=C(C)C', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1F'] | [['[3*]OC', '[16*]c1cc(O)c([16*])c(O)c1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc(O)c([16*])c(O)c1[16*]', ['6', '16']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1F', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1cc(O)c([16*])c(O)c1[16*]', ['8', '16']]] |
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@@H]4C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | {
"ESOL (logS)": -13.826833400000005,
"LogP": 5.684200000000008,
"Molecular Weight": 915.1270000000003,
"QED": 0.1992503593834648
} | C50H74O15 | ['[8*][C@@H](C)CC', '[13*][C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H]([15*])[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2', '[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1C[C@@](C)(O)[C@@H]([15*])[C@H](C)O1', '[3*]O[3*]', '[1*]C(C... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1C[C@@](C)(O)[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H]([15*])[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O... |
CNC(=O)c1ccc(NCCCc2cccc(Br)c2)[nH+]n1 | {
"ESOL (logS)": -7.420862999999999,
"LogP": 2.0625,
"Molecular Weight": 350.23999999999995,
"QED": 0.7840167658023984
} | C15H18BrN4O+ | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1ccc([14*])[nH+]n1', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])[nH+]n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])[nH+]n1', ['6', '14']], ['[4*]CCC[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
O=c1c2cn[nH]c2c2ccc(-c3cccnc3N3CCCC3)cc2n1CC(F)(F)F | {
"ESOL (logS)": -6.811547600000003,
"LogP": 4.102300000000003,
"Molecular Weight": 413.4030000000002,
"QED": 0.5491994173973551
} | C21H18F3N5O | ['[9*]n1c(=O)c2cn[nH]c2c2ccc([16*])cc21', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1', '[8*]CC(F)(F)F'] | [['[5*]N1CCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[8*]CC(F)(F)F', '[9*]n1c(=O)c2cn[nH]c2c2ccc([16*])cc21', ['8', '9']], ['[9*]n1c(=O)c2cn[nH]c2c2ccc([16*])cc21', '[14*]c1ncccc1[16*]', ['16', '16']]] |
COC(=O)c1ccc(NC(=O)c2cc3c(cc2Br)OCO3)o1 | {
"ESOL (logS)": -5.650572800000001,
"LogP": 2.8097000000000003,
"Molecular Weight": 368.1390000000001,
"QED": 0.8388601749618898
} | C14H10BrNO6 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2c(cc1Br)OCO2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc2c(cc1Br)OCO2', ['6', '16']]] |
CCNCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21.Cl | {
"ESOL (logS)": -8.531212400000003,
"LogP": 4.438100000000005,
"Molecular Weight": 417.93700000000007,
"QED": 0.7540740476922531
} | C22H28ClN3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CCc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)C', 'Cl'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CCc2ccc([16*])cc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1c2ccccc2CCc2ccc([16*... |
COC(=O)[C@@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -8.078011000000002,
"LogP": 3.554400000000002,
"Molecular Weight": 413.34500000000014,
"QED": 0.6932127281225334
} | C20H26Cl2N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1[C@H]([13*])CCC[C@H]1[13*]', '[4*]C[8*]', '[5*]N1CCCC1', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])CCC[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1[C@H]([13*])CCC[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[5*]N1[C@H]([13*])CCC[C@H]1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c(... |
COc1cccc(CNS(=O)(=O)c2c[nH]c(-c3nnc(C)o3)c2)c1 | {
"ESOL (logS)": -7.083919399999999,
"LogP": 1.8602199999999998,
"Molecular Weight": 348.38400000000007,
"QED": 0.703413954340215
} | C15H16N4O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]c([14*])c1', '[14*]c1nnc(C)o1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]c([14*])c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[12*]S(=O)(=O)c1c[nH]c([14*])c1', '[14*]c1nnc(C)o1', ['14', '14']]] |
CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1 | {
"ESOL (logS)": -8.174056400000001,
"LogP": 3.7431000000000028,
"Molecular Weight": 420.30700000000013,
"QED": 0.8006199904985891
} | C19H22BrN3O3 | ['[1*]C(=O)CCC', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)o1'] | [['[1*]C(=O)CCC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)o1', ['6', '14']]] |
CC(C)n1nnnc1SCC(=O)NCc1cccs1 | {
"ESOL (logS)": -6.682055799999999,
"LogP": 1.724,
"Molecular Weight": 297.409,
"QED": 0.8219962950055918
} | C11H15N5OS2 | ['[8*]C(C)C', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c([S+]([O-])C(F)(F)C(F)Cl)cc1Cl | {
"ESOL (logS)": -9.814964400000001,
"LogP": 5.468300000000001,
"Molecular Weight": 509.66700000000014,
"QED": 0.31869236594264405
} | C16H8Cl3F5N2O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F', '[5*]N[5*]', '[16*]c1cc(Cl)c([S+]([O-])C(F)(F)C(F)Cl)cc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)c([S+]([O-])C(F)(F)C(F)Cl)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
O=C(N[C@@H](CSCc1ccc2ccccc2c1)C(=O)O)c1ccccn1 | {
"ESOL (logS)": -9.007196400000002,
"LogP": 3.3512000000000013,
"Molecular Weight": 366.4420000000001,
"QED": 0.6703067416560998
} | C20H18N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@H]([4*])C(=O)O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)c(S(=O)(=O)N3CCCC3)c2)c1C | {
"ESOL (logS)": -9.081725000000002,
"LogP": 2.31264,
"Molecular Weight": 494.63900000000046,
"QED": 0.6354282955525985
} | C22H30N4O5S2 | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(S([12*])(=O)=O)c(S([12*])(=O)=O)c1', '[5*]N1CCCC1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[9*]n1cc(S([12*])(=O)=O)c(S([12*])(=O)=O)c1', ['5', '12']], ['[5*]N1CCCC1', '[9*]n1cc(S([12*])(=O)=O)c(S([12*])(=O)=O)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(S([12*])(=O)=O)c(S([12*])(=O)=O)c1', ['8',... |
O=c1cc(CNc2ccc(F)cc2)c2cc(Cl)ccc2[nH]1 | {
"ESOL (logS)": -6.150564200000002,
"LogP": 3.9327000000000023,
"Molecular Weight": 302.736,
"QED": 0.7696666329631002
} | C16H12ClFN2O | ['[16*]c1cc(=O)[nH]c2ccc(Cl)cc12', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccc(Cl)cc12', ['8', '16']]] |
COC(=O)c1cc(C#N)c(Oc2ccccc2OC)nc1C | {
"ESOL (logS)": -6.048443600000001,
"LogP": 2.8492000000000006,
"Molecular Weight": 298.29800000000006,
"QED": 0.8072174660790912
} | C16H14N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc(C)c([16*])cc1C#N', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[14*]c1nc(C)c([16*])cc1C#N', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([16*])cc1C#N', ['6', '16']]] |
N#Cc1nsc(C(=O)N2CCc3ccccc3C2)c1N | {
"ESOL (logS)": -3.0780852000000003,
"LogP": 1.79548,
"Molecular Weight": 284.344,
"QED": 0.865117054539306
} | C14H12N4OS | ['[14*]c1snc(C#N)c1N', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1snc(C#N)c1N', ['6', '14']]] |
O=C(NCc1ccc(-c2nc(C3CC3)no2)s1)c1cccc(F)c1 | {
"ESOL (logS)": -7.632072600000002,
"LogP": 3.744600000000003,
"Molecular Weight": 343.383,
"QED": 0.7660695647683865
} | C17H14FN3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[14*]c1noc([14*])n1', '[15*]C1CC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[14*]c1ccc([14*])s1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCOC(=O)CC1CCCCN1C(=O)NCc1ccc(OC)cc1 | {
"ESOL (logS)": -7.732254200000001,
"LogP": 2.7125000000000012,
"Molecular Weight": 334.41600000000005,
"QED": 0.8123620627114106
} | C18H26N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]... |
Cc1ccnc(NC(=O)CC(C)C)n1 | {
"ESOL (logS)": -4.1090105999999995,
"LogP": 1.76962,
"Molecular Weight": 193.25,
"QED": 0.7955028816422862
} | C10H15N3O | ['[14*]c1nccc(C)n1', '[5*]N[5*]', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccc(C)n1', ['5', '14']]] |
O=C(CCc1ccco1)Nc1nc(-c2cc(F)ccc2F)cs1 | {
"ESOL (logS)": -7.962089400000001,
"LogP": 4.252600000000002,
"Molecular Weight": 334.347,
"QED": 0.7586393176017535
} | C16H12F2N2O2S | ['[1*]C(=O)CC[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cc(F)ccc1F', ['14', '16']]] |
Cc1ccc(C2CC(=O)c3c(S(C)=O)sc(C#N)c3C2)cc1 | {
"ESOL (logS)": -5.3528942000000015,
"LogP": 3.5783000000000023,
"Molecular Weight": 329.4460000000001,
"QED": 0.8459611748160166
} | C17H15NO2S2 | ['[16*]c1ccc(C)cc1', '[15*]C1CC(=O)c2c(S(C)=O)sc(C#N)c2C1'] | [['[15*]C1CC(=O)c2c(S(C)=O)sc(C#N)c2C1', '[16*]c1ccc(C)cc1', ['15', '16']]] |
Cc1noc(C2CCN(C(=O)c3cccs3)CC2)n1 | {
"ESOL (logS)": -4.2589354,
"LogP": 2.459320000000001,
"Molecular Weight": 277.34900000000005,
"QED": 0.8457235744553722
} | C13H15N3O2S | ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
O=C(/C=C/C=C/C=C/c1ccc(O)cc1)c1ccc(O)cc1 | {
"ESOL (logS)": -7.609439800000002,
"LogP": 4.106300000000002,
"Molecular Weight": 292.334,
"QED": 0.49519688189735167
} | C19H16O3 | ['[6*]C(=O)C=[7*]', '[7*]=CC=[7*]', '[7*]=CC=[7*]', '[7*]=Cc1ccc(O)cc1', '[16*]c1ccc(O)cc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc(O)cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']]] |
O=c1c2c(-c3ccccc3)c3c(nc2nc2[nH]nc(S)n12)-c1ccccc1CC3 | {
"ESOL (logS)": -4.8391436000000025,
"LogP": 3.687100000000002,
"Molecular Weight": 397.46300000000014,
"QED": 0.4231750962406482
} | C22H15N5OS | ['[16*]c1c2c(nc3nc4[nH]nc(S)n4c(=O)c13)-c1ccccc1CC2', '[16*]c1ccccc1'] | [['[16*]c1c2c(nc3nc4[nH]nc(S)n4c(=O)c13)-c1ccccc1CC2', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cc(CSc2nnnn2C2CC2)c2ccccc2n1 | {
"ESOL (logS)": -6.236659000000001,
"LogP": 3.1569200000000013,
"Molecular Weight": 297.38700000000006,
"QED": 0.6923482616348583
} | C15H15N5S | ['[16*]c1cc(C)nc2ccccc12', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc(C)nc2ccccc12', ['8', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCN(CC(=O)NCCC#N)c1ccc(C)cc1C | {
"ESOL (logS)": -6.9845492,
"LogP": 2.1596200000000003,
"Molecular Weight": 259.353,
"QED": 0.7964466729432268
} | C15H21N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC#N', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']]] |
Cc1cc(C)n(CC(=O)Nc2cccc(Cl)c2)c(=O)c1C(N)=O | {
"ESOL (logS)": -5.642773200000001,
"LogP": 1.8561399999999997,
"Molecular Weight": 333.77500000000015,
"QED": 0.893653900762158
} | C16H16ClN3O3 | ['[9*]n1c(C)cc(C)c([16*])c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1c(C)cc(C)c([16*])c1=O', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cc(C)c([16*])c1=O', ['8', '9']]] |
O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -8.381833400000001,
"LogP": 2.610100000000001,
"Molecular Weight": 449.5920000000004,
"QED": 0.7249456880803724
} | C23H32FN3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']]] |
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3csc4ccccc34)CC2)C1 | {
"ESOL (logS)": -8.873608000000004,
"LogP": 4.265480000000004,
"Molecular Weight": 522.6380000000003,
"QED": 0.36958349368112237
} | C28H26N8OS | ['[8*]CC#N', '[5*]N1CC([15*])([15*])C1', '[9*]n1cc([16*])cn1', '[14*]c1ncnc2[nH]ccc12', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1csc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N1CC([15*])([15*])C1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1csc2ccccc12', ['6', '16']], ['[8*]CC#N', '[5*]N1CC([15*])([15*])C1', ['8', '15']], ['[9*]n1cc([16*])cn1', '[5*]N1CC([15*])([15*])C1', ['9', '15']], ['[14*]c1ncnc2[nH]ccc12',... |
O=C(c1c(F)cccc1Cl)N1CCOC2CCCCC21 | {
"ESOL (logS)": -4.349594400000001,
"LogP": 3.2627000000000015,
"Molecular Weight": 297.75700000000006,
"QED": 0.7960914014113482
} | C15H17ClFNO2 | ['[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl', '[5*]N1CCOC2CCCCC21'] | [['[1*]C([6*])=O', '[5*]N1CCOC2CCCCC21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl', ['6', '16']]] |
CN(C)S(=O)(=O)c1ccc(OCCCc2c[nH]cn2)cc1 | {
"ESOL (logS)": -7.6613321999999995,
"LogP": 1.6716000000000002,
"Molecular Weight": 309.39099999999996,
"QED": 0.7895008723210528
} | C14H19N3O3S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[8*]', '[14*]c1c[nH]cn1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]CCC[8*]', '[14*]c1c[nH]cn1', ['8', '14']]] |
Cc1nc2ccc(NS(=O)(=O)c3ccccc3C#N)cc2s1 | {
"ESOL (logS)": -5.770953200000001,
"LogP": 3.2772000000000014,
"Molecular Weight": 329.406,
"QED": 0.799116935345317
} | C15H11N3O2S2 | ['[16*]c1ccc2nc(C)sc2c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C#N'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C#N', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)sc2c1', ['5', '16']]] |
CC(=O)NCCNC(=O)c1cc2ccc(Cl)cc2nc1C | {
"ESOL (logS)": -5.6651306,
"LogP": 2.0625199999999992,
"Molecular Weight": 305.7650000000001,
"QED": 0.8494597764757731
} | C15H16ClN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2ccc(Cl)cc2nc1C'] | [['[1*]C(C)=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', '[16*]c1cc2ccc(Cl)cc2nc1C', ['6', '16']]] |
COc1cc(C)nc(N2CCC(CS(N)(=O)=O)CC2)n1 | {
"ESOL (logS)": -4.3884484,
"LogP": 0.29852,
"Molecular Weight": 300.38400000000007,
"QED": 0.8583576267755202
} | C12H20N4O3S | ['[3*]OC', '[14*]c1cc(C)nc([14*])n1', '[5*]N1CCC([15*])CC1', '[8*]CS(N)(=O)=O'] | [['[3*]OC', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[8*]CS(N)(=O)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(C)(CNC(=O)c1nc(C#N)c2cc(Oc3cc(F)ccc3Cl)ccc2c1O)C(=O)O | {
"ESOL (logS)": -9.194251400000002,
"LogP": 4.237480000000002,
"Molecular Weight": 457.8450000000001,
"QED": 0.5038603757927631
} | C22H17ClFN3O5 | ['[4*]CC(C)(C)C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C#N)c2cc([16*])ccc2c1O', '[3*]O[3*]', '[16*]c1cc(F)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc(C#N)c2cc([16*])ccc2c1O', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(F)ccc1Cl', ['3', '16']], ['[4*]CC(C)(C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C#N)c2cc([16*])ccc2c1O', ['6', '14']]] |
COc1cc(-c2noc(-c3cc4cc(Br)cc(OC)c4oc3=O)n2)cc(OC)c1OC | {
"ESOL (logS)": -9.432870600000005,
"LogP": 4.306900000000004,
"Molecular Weight": 489.2780000000003,
"QED": 0.36654175324312166
} | C21H17BrN2O7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[16*]c1cc2cc(Br)cc([16*])c2oc1=O', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc2cc(Br)cc([16*])c2oc1=O', ['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']], ['[14*]c1noc([14*])n1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', ... |
O=C(Cc1ccccc1Cl)N1CCC(n2cccc2)CC1 | {
"ESOL (logS)": -6.040442000000001,
"LogP": 3.5477000000000025,
"Molecular Weight": 302.80500000000006,
"QED": 0.8510105239382839
} | C17H19ClN2O | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', '[5*]N1CCC([15*])CC1', '[9*]n1cccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[9*]n1cccc1', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
Nc1oc2ccccc2c(=O)c1/C=N/N=C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.357350600000002,
"LogP": 4.246700000000002,
"Molecular Weight": 367.408,
"QED": 0.43246057618260547
} | C23H17N3O2 | ['Nc1oc2ccccc2c(=O)c1/C=N/N=C(c1ccccc1)c1ccccc1'] | [] |
CC1CN(C2CCN(S(=O)(=O)N3CCCCCC3)CC2)CCO1 | {
"ESOL (logS)": -4.752304800000001,
"LogP": 1.2923000000000002,
"Molecular Weight": 345.5090000000002,
"QED": 0.773469364093292
} | C16H31N3O3S | ['[5*]N1CCOC(C)C1', '[15*]C1CCN(S(=O)(=O)N2CCCCCC2)CC1'] | [['[5*]N1CCOC(C)C1', '[15*]C1CCN(S(=O)(=O)N2CCCCCC2)CC1', ['5', '15']]] |
COc1cc(F)ccc1CN1CCCC(N2CCOCC2)C1 | {
"ESOL (logS)": -5.7905284,
"LogP": 2.1309000000000005,
"Molecular Weight": 308.39700000000005,
"QED": 0.8506239946670382
} | C17H25FN2O2 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N1CCOCC1', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
Cc1ccc(C(C)C)cc1Nc1ncc(Br)c(Nc2cc(C3CC3)n[nH]2)n1 | {
"ESOL (logS)": -10.029500600000002,
"LogP": 5.758620000000003,
"Molecular Weight": 427.3500000000002,
"QED": 0.4663627499820435
} | C20H23BrN6 | ['[16*]c1ccc(C)c([16*])c1', '[8*]C(C)C', '[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc(C)c([16*])c1', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['... |
COc1ccc(NC(=S)NCCCn2cncc2C)cc1OC | {
"ESOL (logS)": -8.2603736,
"LogP": 2.58542,
"Molecular Weight": 334.4450000000001,
"QED": 0.5994441388992596
} | C16H22N4O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]NC(=S)N[5*]', '[4*]CCC[8*]', '[9*]n1cncc1C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1cncc1C', ['8', '9']]] |
Cc1cc(C(=O)Nc2cccc(S(N)(=O)=O)c2)no1 | {
"ESOL (logS)": -3.8981301999999993,
"LogP": 0.8827200000000002,
"Molecular Weight": 281.293,
"QED": 0.866120088207599
} | C11H11N3O4S | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']]] |
C[C@@H](CS(C)(=O)=O)C(=O)Nc1nc(-c2ccccc2F)cs1 | {
"ESOL (logS)": -6.885077400000001,
"LogP": 2.5684000000000005,
"Molecular Weight": 342.41700000000003,
"QED": 0.9059352261277612
} | C14H15FN2O3S2 | ['[1*]C(=O)[C@@H](C)CS(C)(=O)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1F'] | [['[1*]C(=O)[C@@H](C)CS(C)(=O)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C | {
"ESOL (logS)": -6.246885800000001,
"LogP": 2.891140000000001,
"Molecular Weight": 315.398,
"QED": 0.7512943231459466
} | C16H17N3O2S | ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', '[8*]C[S+]([O-])c1nc2ccccc2[nH]1'] | [['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', ['3', '16']], ['[8*]C[S+]([O-])c1nc2ccccc2[nH]1', '[14*]c1ncc(C)c([16*])c1C', ['8', '14']]] |
COc1cccc(-c2cc(-c3cccnc3)c(C#N)c(=O)[nH]2)c1 | {
"ESOL (logS)": -5.490623600000001,
"LogP": 2.984180000000001,
"Molecular Weight": 303.321,
"QED": 0.8064286984606343
} | C18H13N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1cc([16*])c(C#N)c(=O)[nH]1', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1cc([16*])c(C#N)c(=O)[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1cc([16*])c(C#N)c(=O)[nH]1', '[16*]c1cccnc1', ['16', '16']]] |
CO[C@@H]1c2ccccc2C2(CCN(C(=O)CNS(C)(=O)=O)CC2)[C@H]1O | {
"ESOL (logS)": -4.721961000000001,
"LogP": 0.1580000000000013,
"Molecular Weight": 368.4550000000001,
"QED": 0.7891909123803335
} | C17H24N2O5S | ['[5*]N1CCC2(CC1)c1ccccc1[C@@H](OC)[C@@H]2O', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)c1ccccc1[C@@H](OC)[C@@H]2O', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']]] |
CCOC(=O)c1c(NC(=O)Cc2csc(C)n2)sc(C)c1C | {
"ESOL (logS)": -7.3737036000000025,
"LogP": 3.4877600000000024,
"Molecular Weight": 338.45400000000006,
"QED": 0.8474889747288644
} | C15H18N2O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
COc1ccc(C(C)C)cc1CC(=O)n1ccnc1 | {
"ESOL (logS)": -5.963330200000001,
"LogP": 2.8980000000000015,
"Molecular Weight": 258.32099999999997,
"QED": 0.846597609736037
} | C15H18N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)C', '[8*]CC(=O)n1ccnc1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CC(=O)n1ccnc1', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1cc(S(=O)(=O)N2CCC[C@@H](C)C2)ccc1Cl | {
"ESOL (logS)": -5.4902242,
"LogP": 2.7692000000000014,
"Molecular Weight": 303.8109999999999,
"QED": 0.8623834642493254
} | C13H18ClNO3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N1CCC[C@@H](C)C1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['3', '16']], ['[5*]N1CCC[C@@H](C)C1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']]] |
CCSc1cc(C(=O)NC(C)Cn2cccn2)ccn1 | {
"ESOL (logS)": -7.0758484,
"LogP": 2.2085999999999997,
"Molecular Weight": 290.392,
"QED": 0.8286719342087087
} | C14H18N4OS | ['[4*]CC', '[11*]S[11*]', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C(C)C[8*]', '[9*]n1cccn1', ['8', '9']], ['[11*]S[11*]', '[14*]c1cc([16*])ccn1', ['11', '14']]] |
CCCCCNC(c1ccc(O)cc1)C(NCCCCC)c1ccc(O)cc1 | {
"ESOL (logS)": -14.743370800000003,
"LogP": 5.439800000000005,
"Molecular Weight": 384.5640000000002,
"QED": 0.3472817442284217
} | C24H36N2O2 | ['[4*]CCCCC', '[5*]N[5*]', '[4*]C([8*])C([4*])[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[4*]CCCCC', '[16*]c1ccc(O)cc1'] | [['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C([4*])[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[4*]C([8*])C([4*])[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cc1ccc(C(=O)Cn2c(-c3ccccc3)noc2=O)cc1 | {
"ESOL (logS)": -5.992332600000001,
"LogP": 2.6946200000000005,
"Molecular Weight": 294.31000000000006,
"QED": 0.6939043680957858
} | C17H14N2O3 | ['[16*]c1ccc(C)cc1', '[6*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', '[16*]c1ccccc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[9*]n1c([14*])noc1=O', '[16*]c1ccccc1', ['14', '16']]] |
CN(CC(=O)Nc1ccn(-c2ncccc2Cl)n1)c1ccccc1 | {
"ESOL (logS)": -7.1504004000000005,
"LogP": 2.9956000000000005,
"Molecular Weight": 341.802,
"QED": 0.7745543581171584
} | C17H16ClN5O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
CCc1ccc(N2CCC[C@@H](c3cccc(O)c3)C2)cc1 | {
"ESOL (logS)": -6.339991800000002,
"LogP": 4.338600000000003,
"Molecular Weight": 281.399,
"QED": 0.9043891863871788
} | C19H23NO | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N1CCC[C@@H]([15*])C1', '[16*]c1cccc(O)c1'] | [['[5*]N1CCC[C@@H]([15*])C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CCC[C@@H]([15*])C1', '[16*]c1cccc(O)c1', ['15', '16']]] |
CC1CCC(CCC(=O)NCC2CN3CCCCC3CO2)O1 | {
"ESOL (logS)": -6.2079835999999995,
"LogP": 1.7035999999999996,
"Molecular Weight": 310.438,
"QED": 0.8396596496751465
} | C17H30N2O3 | ['[13*]C1CCC(C)O1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[13*]C1CCC(C)O1', ['8', '13']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']]] |
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@]21C | {
"ESOL (logS)": -7.941899600000005,
"LogP": 5.537300000000006,
"Molecular Weight": 428.61300000000017,
"QED": 0.43747742347434576
} | C27H40O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C', ['3', '15']]] |
CCN(CC)c1cnn(-c2ccccc2)c(=O)c1Br | {
"ESOL (logS)": -6.323633200000001,
"LogP": 2.8412000000000015,
"Molecular Weight": 322.206,
"QED": 0.8686888825504897
} | C14H16BrN3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[9*]n1ncc([16*])c(Br)c1=O', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1ncc([16*])c(Br)c1=O', ['5', '16']], ['[9*]n1ncc([16*])c(Br)c1=O', '[16*]c1ccccc1', ['9', '16']]] |
CCCCNC(=O)c1nnn(-c2ccc(Cl)cc2)c1COC | {
"ESOL (logS)": -8.2614452,
"LogP": 2.5970000000000004,
"Molecular Weight": 322.7960000000001,
"QED": 0.795494302546533
} | C15H19ClN4O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)C)O[C@H]12 | {
"ESOL (logS)": -2.836919999999999,
"LogP": 0.5241999999999996,
"Molecular Weight": 255.26999999999998,
"QED": 0.7025085070082551
} | C12H17NO5 | ['[8*][C@@H](C)O', '[15*][C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)C)O[C@H]12'] | [['[8*][C@@H](C)O', '[15*][C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)C)O[C@H]12', ['8', '15']]] |
Cc1ccc(CCC(=O)OCC(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -6.3678862,
"LogP": 2.09322,
"Molecular Weight": 275.34799999999996,
"QED": 0.7730552676154488
} | C16H21NO3 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)CC[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NC(=O)C(F)(F)F)cc1 | {
"ESOL (logS)": -9.673950600000001,
"LogP": 5.568120000000003,
"Molecular Weight": 487.42500000000007,
"QED": 0.4627041369208079
} | C21H15F6N3O2S | ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1... |
CCCCCC(=O)Nc1ccc2[nH]c(C3CCCO3)nc2c1 | {
"ESOL (logS)": -8.296534000000001,
"LogP": 3.933200000000002,
"Molecular Weight": 301.39000000000004,
"QED": 0.7942811840611371
} | C17H23N3O2 | ['[1*]C(=O)CCCCC', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[13*]C1CCCO1'] | [['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['5', '16']], ['[13*]C1CCCO1', '[14*]c1nc2cc([16*])ccc2[nH]1', ['13', '14']]] |
COc1ccc([C@]2(C)NC(=O)N(/N=C/c3c(C)nn(-c4ccccc4)c3C)C2=O)cc1 | {
"ESOL (logS)": -7.744577000000002,
"LogP": 3.298840000000002,
"Molecular Weight": 417.46900000000016,
"QED": 0.5095953342424495
} | C23H23N5O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc(C)c(/C=N/N2C(=O)N[C@]([13*])(C)C2=O)c1C', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1nc(C)c(/C=N/N2C(=O)N[C@]([13*])(C)C2=O)c1C', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc(C)c(/C=N/N2C(=O)N[C@]([13*])(C)C2=O)c1C', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1cc(C)c(CCCn2cc(N)cn2)c(OC)c1 | {
"ESOL (logS)": -7.118126,
"LogP": 2.4237200000000003,
"Molecular Weight": 275.35200000000003,
"QED": 0.8791344070543209
} | C15H21N3O2 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(C)c1', '[8*]CCC[8*]', '[9*]n1cc(N)cn1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c(C)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(C)c1', ['3', '16']], ['[8*]CCC[8*]', '[9*]n1cc(N)cn1', ['8', '9']], ['[8*]CCC[8*]', '[16*]c1cc([16*])c([16*])c(C)c1', ['8', '16']]] |
Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)nn(COP(=O)(O)O)c1=O | {
"ESOL (logS)": -8.932417200000002,
"LogP": 2.1947800000000015,
"Molecular Weight": 535.7590000000001,
"QED": 0.43185513744852044
} | C18H14ClF3N5O7P | ['[9*]n1nc([14*])n(C)c1=O', '[8*]C[8*]', '[9*]n1ccc([16*])c([16*])c1=O', '[8*]C(F)(F)F', '[3*]O[3*]', '[16*]c1cc(Cl)cc(C#N)c1', '[8*]COP(=O)(O)O'] | [['[3*]O[3*]', '[9*]n1ccc([16*])c([16*])c1=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(Cl)cc(C#N)c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccc([16*])c([16*])c1=O', ['8', '9']], ['[8*]COP(=O)(O)O', '[9*]n1nc([14*])n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])n(C)c1=O', ['8', '14']], ['[8*]C(F)(F)F', '[9*]n1ccc([16... |
C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(Cl)c(F)c2)cn1 | {
"ESOL (logS)": -9.450102200000003,
"LogP": 4.450200000000003,
"Molecular Weight": 466.85100000000006,
"QED": 0.5774341364615837
} | C20H18ClF3N6O2 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[10*]N1C(=O)OC[C@@H]1[13*]', '[8*][C@H](C)F', '[9*]n1cnc([14*])c1', '[16*]c1ccc(Cl)c(F)c1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[8*][C@H](C)F', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[4*][C@H]([8*])C', '[9*]n1cnc([14*])c1', ['8', '14']], ['[9*]n1cnc([14*])c1', '[16*]c1ccc(Cl)c(F)c1', ['9', '16']], ['[10*]N1C(=O)OC[C@@H]1[13*]', '[14*]... |
CCc1n[nH]c(=O)c(CNC(=O)c2ccc(-n3ccnn3)cc2)c1CC | {
"ESOL (logS)": -6.8222696,
"LogP": 1.4053999999999995,
"Molecular Weight": 352.3980000000001,
"QED": 0.6975798135867508
} | C18H20N6O2 | ['[8*]CC', '[14*]c1n[nH]c(=O)c([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[14*]c1n[nH]c(=O)c([16*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)c([16*])c1[16*]', ['8', '16']], ['[8*]CC', '[14*]c1n[nH]c(=O)c([16*])c1[16*]', ['8', '... |
N#Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1C#N | {
"ESOL (logS)": -6.082180000000001,
"LogP": 4.707160000000004,
"Molecular Weight": 332.36600000000004,
"QED": 0.5327661050741795
} | C22H12N4 | ['[16*]c1ccc(C#N)c(C#N)c1', '[14*]c1nc2ccccc2nc1[14*]', '[16*]c1ccccc1'] | [['[14*]c1nc2ccccc2nc1[14*]', '[16*]c1ccc(C#N)c(C#N)c1', ['14', '16']], ['[14*]c1nc2ccccc2nc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
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