smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CO[C@H]1CCCC[C@H]1NC(=O)N(C)Cc1ccc(SC)cc1 | {
"ESOL (logS)": -7.4850638000000025,
"LogP": 3.507500000000003,
"Molecular Weight": 322.47400000000005,
"QED": 0.8436019410413265
} | C17H26N2O2S | ['[3*]OC', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['3', '15']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16... |
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1OC(F)F)n2C | {
"ESOL (logS)": -7.6468164000000005,
"LogP": 2.4918000000000005,
"Molecular Weight": 364.35200000000003,
"QED": 0.7285717843366979
} | C17H18F2N4O3 | ['[8*]CCCC', '[9*]n1c(=O)[nH]c(=O)c2c1nc([14*])n2C', '[16*]c1ccccc1[16*]', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CCCC', '[9*]n1c(=O)[nH]c(=O)c2c1nc([14*])n2C', ['8', '9']], ['[9*]n1c(=O)[nH]c(=O)c2c1nc([14*])n2C', '[16*]c1ccccc1[16*]', ['14', '16']]] |
C=CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-] | {
"ESOL (logS)": -8.439976600000001,
"LogP": 0.8813000000000004,
"Molecular Weight": 353.348,
"QED": 0.3824339439300358
} | C18H29BrN2 | ['[16*]c1ccc[n+](CCCCCCC=C)c1', '[13*][C@@H]1CCCN1C', '[Br-]'] | [['[13*][C@@H]1CCCN1C', '[16*]c1ccc[n+](CCCCCCC=C)c1', ['13', '16']]] |
CCn1c(C)nc2cc(Br)c(N)cc21 | {
"ESOL (logS)": -3.5984837999999995,
"LogP": 2.70932,
"Molecular Weight": 254.13099999999997,
"QED": 0.794926751676461
} | C10H12BrN3 | ['[8*]CC', '[9*]n1c(C)nc2cc(Br)c(N)cc21'] | [['[8*]CC', '[9*]n1c(C)nc2cc(Br)c(N)cc21', ['8', '9']]] |
Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)cc2C)cc1 | {
"ESOL (logS)": -5.5010102000000005,
"LogP": 3.118260000000001,
"Molecular Weight": 291.372,
"QED": 0.8538459202718249
} | C15H17NO3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1cc(C)c(O)cc1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(C)c(O)cc1C', ['5', '16']]] |
N#Cc1ccc(NC(=O)[C@H](CN2CC(O)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)nc1 | {
"ESOL (logS)": -9.0297026,
"LogP": 2.45158,
"Molecular Weight": 525.3560000000001,
"QED": 0.3721169368131362
} | C23H18Cl2N8O3 | ['[14*]c1ccc(C#N)cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N1CC(O)C1', '[3*]O[3*]', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ncc2c([14*])ncnc21', ['3', '14']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N1CC(O)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1c... |
CC(C)S(=O)(=O)NCc1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -5.1856064,
"LogP": 0.6132999999999998,
"Molecular Weight": 256.327,
"QED": 0.8086424944514572
} | C11H16N2O3S | ['[12*]S(=O)(=O)C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(COc1ccccc1F)NC(=O)C(C)NC(N)=O | {
"ESOL (logS)": -6.123058599999999,
"LogP": 0.766,
"Molecular Weight": 283.303,
"QED": 0.7193961760293759
} | C13H18FN3O3 | ['[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']]] |
CCCn1c(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccncc1 | {
"ESOL (logS)": -9.915623400000003,
"LogP": 4.315700000000004,
"Molecular Weight": 425.60200000000015,
"QED": 0.6691630613357274
} | C23H31N5OS | ['[8*]CCC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[16*]c1ccncc1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[8*]CCC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1'... |
CCN1CCN(CC)[C@H]2c3c(C)c4ccccc4n3CC[C@H]21.Cl.Cl | {
"ESOL (logS)": -6.104677200000005,
"LogP": 4.2641200000000055,
"Molecular Weight": 370.3680000000001,
"QED": 0.7825128424166754
} | C19H29Cl2N3 | ['[4*]CC', '[5*]N1CCN([5*])[C@H]2c3c(C)c4ccccc4n3CC[C@H]21', '[4*]CC', 'Cl', 'Cl'] | [['[4*]CC', '[5*]N1CCN([5*])[C@H]2c3c(C)c4ccccc4n3CC[C@H]21', ['4', '5']], ['[4*]CC', '[5*]N1CCN([5*])[C@H]2c3c(C)c4ccccc4n3CC[C@H]21', ['4', '5']]] |
CC(=O)c1ccc(C)cc1OCC(=O)NC1CCOCC1 | {
"ESOL (logS)": -6.1954720000000005,
"LogP": 1.87162,
"Molecular Weight": 291.34700000000004,
"QED": 0.8411938229693122
} | C16H21NO4 | ['[6*]C(C)=O', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[6*]C(C)=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']]] |
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(CO)C2 | {
"ESOL (logS)": -5.878488600000001,
"LogP": 2.1473999999999993,
"Molecular Weight": 352.84300000000013,
"QED": 0.7874694318424224
} | C16H17ClN2O3S | ['[12*]S(=O)(=O)c1ccc2c(c1)CNC([13*])C2', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[8*]CO'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CNC([13*])C2', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[8*]CO', '[12*]S(=O)(=O)c1ccc2c(c1)CNC([13*])C2', ['8', '13']]] |
COc1cc(C(=O)c2ccsc2N)cc(OC)c1OC | {
"ESOL (logS)": -6.526605800000001,
"LogP": 2.5871000000000004,
"Molecular Weight": 293.34400000000005,
"QED": 0.8579403088451427
} | C14H15NO4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[6*]C([6*])=O', '[16*]c1ccsc1N', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccsc1N', ['6', '16']]] |
CSCCCn1ccc(=O)c2sccc21 | {
"ESOL (logS)": -5.794206000000001,
"LogP": 2.8161000000000014,
"Molecular Weight": 239.365,
"QED": 0.7653795996977488
} | C11H13NOS2 | ['[11*]SC', '[4*]CCC[8*]', '[9*]n1ccc(=O)c2sccc21'] | [['[4*]CCC[8*]', '[11*]SC', ['4', '11']], ['[4*]CCC[8*]', '[9*]n1ccc(=O)c2sccc21', ['8', '9']]] |
COCCOc1ccccc1C(=O)N1CCCC(O)C1 | {
"ESOL (logS)": -5.7663642,
"LogP": 1.3087,
"Molecular Weight": 279.33599999999996,
"QED": 0.8256238277113745
} | C15H21NO4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC(O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(O)C1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1cc(Nc2ccccc2)n2nc(C(F)(F)F)cc2n1 | {
"ESOL (logS)": -5.1961124000000005,
"LogP": 3.8001200000000015,
"Molecular Weight": 292.264,
"QED": 0.7808604888125353
} | C14H11F3N4 | ['[14*]c1cc2nc(C)cc([14*])n2n1', '[5*]N[5*]', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1cc2nc(C)cc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1cc2nc(C)cc([14*])n2n1', ['8', '14']]] |
O=C(NCCc1c[nH]c2cc(F)ccc12)c1n[nH]c2ccccc12 | {
"ESOL (logS)": -6.456680600000001,
"LogP": 3.155800000000001,
"Molecular Weight": 322.3430000000001,
"QED": 0.5398190212565946
} | C18H15FN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2cc(F)ccc12', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[4*]CC[8*]', '[16*]c1c[nH]c2cc(F)ccc12', ['8', '16']]] |
C=CCNC(=O)c1ccccc1NC(=O)c1ccnc(F)c1 | {
"ESOL (logS)": -6.570635000000001,
"LogP": 2.3888000000000007,
"Molecular Weight": 299.305,
"QED": 0.6575667543651492
} | C16H14FN3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccnc(F)c1', ['6', '16']]] |
CCNC(=O)COC(=O)Cc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -6.4704812,
"LogP": 2.2151999999999994,
"Molecular Weight": 290.14599999999996,
"QED": 0.8458927772023292
} | C12H13Cl2NO3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
Cc1c(OCCN2CCCCCC2)ccc2c(=O)cc(N3CCOCC3)oc12 | {
"ESOL (logS)": -7.551727000000003,
"LogP": 3.192820000000002,
"Molecular Weight": 386.49200000000025,
"QED": 0.786660811847786
} | C22H30N2O4 | ['[14*]c1cc(=O)c2ccc([16*])c(C)c2o1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCCC1', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])c(C)c2o1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCCC1', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)c2ccc([16*])c(C)c2o1', ['5', '14']]] |
C=CCOc1ccccc1CN1C(=O)[C@](O)(CC(C)=O)c2cc(C)cc(C)c21 | {
"ESOL (logS)": -9.299123400000003,
"LogP": 3.5817400000000026,
"Molecular Weight": 379.45600000000013,
"QED": 0.7469394860593589
} | C23H25NO4 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]CN1C(=O)[C@](O)(CC(C)=O)c2cc(C)cc(C)c21'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CN1C(=O)[C@](O)(CC(C)=O)c2cc(C)cc(C)c21', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCN(CCC)C(=O)Nc1cc(Cl)ccc1OC | {
"ESOL (logS)": -8.3692544,
"LogP": 4.002500000000003,
"Molecular Weight": 284.78700000000003,
"QED": 0.8576294865668117
} | C14H21ClN2O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']]] |
COC(=O)c1cccc(C(=O)Nc2ccccc2N2CCCC2=O)c1 | {
"ESOL (logS)": -6.364799600000002,
"LogP": 2.8523000000000014,
"Molecular Weight": 338.36300000000017,
"QED": 0.8699409821858278
} | C19H18N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1 | {
"ESOL (logS)": -6.403498600000001,
"LogP": 2.6770000000000005,
"Molecular Weight": 394.3530000000001,
"QED": 0.8308353881401682
} | C18H17F3N4O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[13*][C@@]1(C)N=C(N)OCC1(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[13*][C@@]1(C)N=C(N)OCC1(F)F', '[16*]c1ccc(F)c([16*])c1', ['13', '16']]] |
O=C(c1csc2c1CCCC2)N1CCN(Cc2ccccn2)CC1 | {
"ESOL (logS)": -5.790513000000001,
"LogP": 2.9799000000000015,
"Molecular Weight": 341.48,
"QED": 0.8610719890737054
} | C19H23N3OS | ['[1*]C([6*])=O', '[16*]c1csc2c1CCCC2', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1csc2c1CCCC2', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCOc1ccc(COC(=O)C(C)(C)C)cc1OC | {
"ESOL (logS)": -6.9327054000000015,
"LogP": 3.183200000000002,
"Molecular Weight": 266.337,
"QED": 0.7677536956796511
} | C15H22O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C(C)(C)C', '[3*]OC'] | [['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccc(-n2nnnc2CNC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 | {
"ESOL (logS)": -7.654524800000001,
"LogP": 1.9935999999999996,
"Molecular Weight": 426.86400000000015,
"QED": 0.6463344800836599
} | C20H19ClN6O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[10*]N1CC([15*])CC1=... |
Cc1ccc(OCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1 | {
"ESOL (logS)": -5.816769600000001,
"LogP": 2.34342,
"Molecular Weight": 312.3250000000001,
"QED": 0.9082966394504219
} | C17H16N2O4 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2', ['5', '16']]] |
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(C)C(=O)O | {
"ESOL (logS)": -17.707133000000006,
"LogP": 6.053600000000006,
"Molecular Weight": 399.57500000000016,
"QED": 0.31030874687647536
} | C25H37NO3 | ['[7*]=CCC', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[1*]C(=O)CCC=[7*]', '[5*]N[5*]', '[4*]C(C)C(=O)O'] | [['[1*]C(=O)CCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[7*]=CCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7'... |
CCOC(=O)c1sc(NC(=O)C(C)C)c(C#N)c1C | {
"ESOL (logS)": -5.842785800000001,
"LogP": 2.6994000000000007,
"Molecular Weight": 280.34900000000005,
"QED": 0.8598997993398283
} | C13H16N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', ['6', '14']]] |
COC(=O)c1ccc(CNC[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.744211000000007,
"LogP": -1.814699999999993,
"Molecular Weight": 650.5600000000004,
"QED": 0.14018040045597435
} | C26H33F3N4O12 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[C@H]([4*])[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CN', '[13*][C@@H]1C[C@@H](O)[C@H]([13*])O1', '[9*]n1ccc(=O)[nH]c1=O', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[C@H]([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['3', '13']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C... |
CC(C)S(=O)(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 | {
"ESOL (logS)": -6.420974400000001,
"LogP": 3.212900000000001,
"Molecular Weight": 321.4270000000001,
"QED": 0.8023012919710919
} | C14H15N3O2S2 | ['[12*]S(=O)(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1cn2ccsc2n1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cn2ccsc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CNS(=O)(=O)c1ccc(CNC(=O)c2ccncc2)cc1 | {
"ESOL (logS)": -5.616636799999999,
"LogP": 0.9196999999999991,
"Molecular Weight": 305.359,
"QED": 0.8595401056018996
} | C14H15N3O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)[O-].Cc1c2c(c(C)c3c[n+](C)ccc13)Oc1ccccc1O2 | {
"ESOL (logS)": -3.516989200000001,
"LogP": 2.935340000000001,
"Molecular Weight": 337.37500000000006,
"QED": 0.4629193908657213
} | C20H19NO4 | ['CC(=O)[O-]', 'Cc1c2c(c(C)c3c[n+](C)ccc13)Oc1ccccc1O2'] | [] |
Cc1cc(NC(=O)COC(=O)c2ccccc2-c2ccccc2)no1 | {
"ESOL (logS)": -7.400029000000002,
"LogP": 3.445520000000002,
"Molecular Weight": 336.34700000000004,
"QED": 0.721813750660154
} | C19H16N2O4 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CCCc1nc(C(=O)NC(C)c2cn3ccsc3n2)cs1 | {
"ESOL (logS)": -7.1411006000000015,
"LogP": 3.2958000000000016,
"Molecular Weight": 320.44300000000004,
"QED": 0.7844897727397048
} | C14H16N4OS2 | ['[8*]CCC', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1cn2ccsc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]CCC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1cn2ccsc2n1', ['8', '14']]] |
CCCCN(CCCC)CCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.Cl | {
"ESOL (logS)": -17.904637799999996,
"LogP": 9.200699999999996,
"Molecular Weight": 589.0640000000001,
"QED": 0.2142803104712622
} | C30H35ClF6N2O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CCC([8*])O', '[14*]c1cc([16*])cc([14*])n1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', 'Cl'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])O', '[14*]c1cc([16*])cc([14*])n1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1... |
CC(C)(C)c1cc(NC(=O)NC2CCCCC2CO)no1 | {
"ESOL (logS)": -5.095535600000001,
"LogP": 2.6447000000000016,
"Molecular Weight": 295.383,
"QED": 0.799671991985483
} | C15H25N3O3 | ['[8*]C(C)(C)C', '[14*]c1cc([14*])on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1[15*]', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]CO', '[15*]C1CCCCC1[15*]', ['8', '15']]] |
CN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccs1 | {
"ESOL (logS)": -6.644905400000001,
"LogP": 1.7173999999999994,
"Molecular Weight": 379.5070000000001,
"QED": 0.7936498534980638
} | C17H21N3O3S2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
Cc1ccc(C(C)C)c(OCC(=O)NCC2CCCO2)c1 | {
"ESOL (logS)": -7.5818488,
"LogP": 2.792420000000001,
"Molecular Weight": 291.391,
"QED": 0.8764484859607062
} | C17H25NO3 | ['[16*]c1ccc(C)cc1[16*]', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]C(C)C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
C[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -8.797048200000006,
"LogP": 6.113500000000008,
"Molecular Weight": 388.6360000000002,
"QED": 0.5701024501140308
} | C26H44O2 | ['[8*][C@H](C)CC[C@H](C)O', '[15*][C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[8*][C@H](C)CC[C@H](C)O', '[15*][C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C', ['8', '15']]] |
CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](OCc4cn(-c5cccc(Cl)c5)nn4)[C@@](C)(CC[C@@H]21)C3 | {
"ESOL (logS)": -11.751277600000005,
"LogP": 7.172000000000009,
"Molecular Weight": 540.1480000000001,
"QED": 0.36384605140753523
} | C31H42ClN3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@@H]1C[C@]23CC[C@H]4[C@@](C)(CCC[C@]4([15*])C)[C@@H]2CC[C@@]1(C)C3', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[C@]23CC[C@H]4[C@@](C)(CCC[C@]4([15*])C)[C@@H]2CC[C@@]1(C)C3', ['3', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@]23CC[C@H]4[C@@](C)(CCC[C@]4([15*])C)[C@@H]2CC[C@@]1(C)C3'... |
O=C(c1ccc(-c2ccccc2)s1)c1cc(F)c(F)c(O)c1F | {
"ESOL (logS)": -6.873241600000001,
"LogP": 4.769000000000002,
"Molecular Weight": 334.31800000000004,
"QED": 0.5533144703903773
} | C17H9F3O2S | ['[6*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1ccccc1', '[16*]c1cc(F)c(F)c(O)c1F'] | [['[6*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cc(F)c(F)c(O)c1F', ['6', '16']], ['[14*]c1ccc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
CSc1nc(C)c(CCC(=O)Nc2cccc(C(N)=O)c2)c(C)n1 | {
"ESOL (logS)": -7.5194182000000005,
"LogP": 2.4855400000000003,
"Molecular Weight": 344.4400000000001,
"QED": 0.6195549977796347
} | C17H20N4O2S | ['[11*]SC', '[14*]c1nc(C)c([16*])c(C)n1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)c([16*])c(C)n1', ['8', '16']], ['[11*]SC', '[14*]c1nc(C)c([16*])c(C)n1', ['11', '14']]] |
CC(C)c1cc(Br)cc2c1OCCC(=O)N2 | {
"ESOL (logS)": -4.218653600000001,
"LogP": 3.2935000000000016,
"Molecular Weight": 284.15299999999996,
"QED": 0.8589510060168587
} | C12H14BrNO2 | ['[8*]C(C)C', '[16*]c1cc(Br)cc2c1OCCC(=O)N2'] | [['[8*]C(C)C', '[16*]c1cc(Br)cc2c1OCCC(=O)N2', ['8', '16']]] |
CC1CCCC(C)N1S(=O)(=O)c1cccc2cccnc12 | {
"ESOL (logS)": -5.0168050000000015,
"LogP": 3.1864000000000017,
"Molecular Weight": 304.415,
"QED": 0.8559058620426917
} | C16H20N2O2S | ['[5*]N1C(C)CCCC1C', '[12*]S(=O)(=O)c1cccc2cccnc12'] | [['[5*]N1C(C)CCCC1C', '[12*]S(=O)(=O)c1cccc2cccnc12', ['5', '12']]] |
Cc1cc(C)n2c(SCCCC(=O)c3ccc(F)cc3)nnc2n1 | {
"ESOL (logS)": -8.309700200000002,
"LogP": 3.6354400000000027,
"Molecular Weight": 344.415,
"QED": 0.3881064199229607
} | C17H17FN4OS | ['[14*]c1nnc2nc(C)cc(C)n12', '[11*]S[11*]', '[4*]CCCC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[4*]CCCC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CCCC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc2nc(C)cc(C)n12', ['11', '14']]] |
NC(=S)c1cccc(-c2cn(CC3(F)CCC3)c3cc(CO)ccc23)c1 | {
"ESOL (logS)": -8.220567400000004,
"LogP": 4.3270000000000035,
"Molecular Weight": 368.47700000000003,
"QED": 0.6593449960664671
} | C21H21FN2OS | ['[16*]c1cccc(C(N)=S)c1', '[9*]n1cc([16*])c2ccc([16*])cc21', '[8*]C[8*]', '[15*]C1(F)CCC1', '[8*]CO'] | [['[8*]C[8*]', '[9*]n1cc([16*])c2ccc([16*])cc21', ['8', '9']], ['[8*]C[8*]', '[15*]C1(F)CCC1', ['8', '15']], ['[8*]CO', '[9*]n1cc([16*])c2ccc([16*])cc21', ['8', '16']], ['[16*]c1cccc(C(N)=S)c1', '[9*]n1cc([16*])c2ccc([16*])cc21', ['16', '16']]] |
CS(=O)(=O)N1CCC(C(=O)N2CCC3(CC2)OCCCO3)CC1 | {
"ESOL (logS)": -3.3985518000000017,
"LogP": 0.41360000000000063,
"Molecular Weight": 346.44900000000024,
"QED": 0.7239728627495351
} | C15H26N2O5S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCCO2', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCOCc1cccc(NC(=O)Cc2ccc(F)c(F)c2)c1 | {
"ESOL (logS)": -8.2949838,
"LogP": 3.682500000000002,
"Molecular Weight": 305.32399999999996,
"QED": 0.883808731397584
} | C17H17F2NO2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CC(C(=O)N(C)C)N1CCN(C(=O)N(C)C)CC1 | {
"ESOL (logS)": -2.5616190000000008,
"LogP": -0.23769999999999825,
"Molecular Weight": 256.34999999999997,
"QED": 0.6850567955398921
} | C12H24N4O2 | ['[1*]C(=O)C([4*])C', '[5*]N(C)C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CC(NC(=O)NC(C)c1cnn(C)c1)c1cccc(N2CCCC2)c1 | {
"ESOL (logS)": -7.240316800000003,
"LogP": 3.141700000000002,
"Molecular Weight": 341.45900000000023,
"QED": 0.8781135743794953
} | C19H27N5O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cnn(C)c1', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1cnn(C)c1', ... |
COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)c1 | {
"ESOL (logS)": -12.310198400000004,
"LogP": 6.305140000000006,
"Molecular Weight": 479.67100000000016,
"QED": 0.290302000270527
} | C26H29N3O2S2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]NC(=S)N([5*])[5*]', '[4*]CC[8*]', '[16*]c1c(C)[nH]c2ccc(C)cc12', '[4*]C[8*]', '[14*]c1cccs1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[5*]NC(=S)N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccs1', [... |
O=c1c2ccccc2nc(NCc2ccccn2)n1CC1CCCO1 | {
"ESOL (logS)": -6.790687000000002,
"LogP": 2.5826000000000002,
"Molecular Weight": 336.3950000000002,
"QED": 0.7754384021599295
} | C19H20N4O2 | ['[9*]n1c([14*])nc2ccccc2c1=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccc(CCN(C)c2cccs2)cc1OC | {
"ESOL (logS)": -7.905657800000001,
"LogP": 3.444200000000002,
"Molecular Weight": 277.38900000000007,
"QED": 0.8070315035435464
} | C15H19NO2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N([5*])C', '[14*]c1cccs1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cccs1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(O)c1cn(Cc2ncc(-c3ccccc3)cn2)c2c(F)cccc2c1=O | {
"ESOL (logS)": -6.838008800000002,
"LogP": 3.344100000000002,
"Molecular Weight": 375.35900000000015,
"QED": 0.5912904014644786
} | C21H14FN3O3 | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cccc(F)c21', '[8*]C[8*]', '[14*]c1ncc([16*])cn1', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cccc(F)c21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c(=O)c2cccc(F)c21', ['8', '9']], ['[8*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[14*]c1ncc([16*])cn1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(N)cc1 | {
"ESOL (logS)": -10.459129200000003,
"LogP": 0.8466000000000022,
"Molecular Weight": 441.57600000000014,
"QED": 0.2838475222548224
} | C24H35N5O3 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[C@H](N)[C@H]([8*])O', '[16*]c1ccc(N)cc1'] | [['[1*]C(=O)[C@H](N)C[8*]', '[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*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H](N)[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[C@H](N)[C@H]([8*])O', '[16*]... |
C[C@@H](NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)C(=O)NO | {
"ESOL (logS)": -10.661562400000001,
"LogP": 4.813800000000003,
"Molecular Weight": 537.8820000000002,
"QED": 0.21614075220583479
} | C23H19ClF3N5O5 | ['[4*][C@H](C)C(=O)NO', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H](C)C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c... |
CN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.539742200000001,
"LogP": 4.100800000000002,
"Molecular Weight": 390.36100000000005,
"QED": 0.7296287616704944
} | C20H17F3N2O3 | ['[5*]N([5*])C', '[1*]C(=O)C[8*]', '[14*]c1c([16*])c2ccccc2n1C', '[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1c([16*])c2ccccc2n1C', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1c([16*])c2ccccc2n1C', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)OCCN1CCCC1=O | {
"ESOL (logS)": -9.942095600000002,
"LogP": 4.380100000000003,
"Molecular Weight": 563.9730000000001,
"QED": 0.31936138743601666
} | C28H23ClFN5O5 | ['[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1C(=O)c2ccccc2C1(O)c1ccc2nc([14*])[nH]c2c1', '[16*]c1cccc(Cl)c1F', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1CCCC1=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[10*]N1C(=O)c2ccccc2C1(O)c1ccc2nc([14*])[nH]c2c1', ['5', '14']], ['[4*]CC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[10*]N1C(=O)c2ccccc2C1(O)c1ccc2nc([14*])[nH]c2c1', '[16*]c1cc... |
CCCc1noc(CN2CCCC2CN2CC(C)OC(C)C2)n1 | {
"ESOL (logS)": -7.2034996,
"LogP": 2.0957,
"Molecular Weight": 322.45300000000003,
"QED": 0.7992882925267301
} | C17H30N4O2 | ['[8*]CCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[5*]N1CC(C)OC(C)C1'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC[P+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC[P+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSCC[P+](C)(C)C)C(=O)N[C@@H](CSCC[P+](C)(C)C)C(N)=O | {
"ESOL (logS)": -49.704412999999995,
"LogP": 6.999600000000003,
"Molecular Weight": 1521.0749999999991,
"QED": 0.021574657459260675
} | C68H137N11O10P4S4+4 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]S[11*]', '[4*]CC[P+](C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]S[11*]', '[4*]CC[P+](C)(C)C'... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[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*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C',... |
O=C(COC(=O)c1ccc(O)cc1)Nc1ncc(Cl)cc1Cl | {
"ESOL (logS)": -6.2735150000000015,
"LogP": 2.889500000000001,
"Molecular Weight": 341.1500000000001,
"QED": 0.8350890713648814
} | C14H10Cl2N2O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[14*]c1ncc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncc(Cl)cc1Cl', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
CCn1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O | {
"ESOL (logS)": -6.664133200000001,
"LogP": 3.495000000000002,
"Molecular Weight": 321.33600000000007,
"QED": 0.5440810177429062
} | C18H15N3O3 | ['[8*]CC', '[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccccc1[N+](=O)[O-]'] | [['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccccc1[N+](=O)[O-]', ['7', '7']], ['[8*]CC', '[7*]=Cc1nc2ccccc2c(=O)n1[9*]', ['8', '9']]] |
Cc1nc2ccccc2nc1OCC(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.7759258,
"LogP": 3.6091200000000017,
"Molecular Weight": 327.77099999999996,
"QED": 0.7947296886005522
} | C17H14ClN3O2 | ['[14*]c1nc2ccccc2nc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccccc2nc1C', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CCN1c2ccccc2-c2c3c1cc(C)cc3c1ccccc1[n+]2CC | {
"ESOL (logS)": -6.9794130000000045,
"LogP": 5.747220000000006,
"Molecular Weight": 339.46200000000005,
"QED": 0.333182708103742
} | C24H23N2+ | ['[4*]CC', '[5*]N1c2ccccc2-c2c3c1cc(C)cc3c1ccccc1[n+]2CC'] | [['[4*]CC', '[5*]N1c2ccccc2-c2c3c1cc(C)cc3c1ccccc1[n+]2CC', ['4', '5']]] |
COc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 | {
"ESOL (logS)": -5.4828488,
"LogP": 1.4784,
"Molecular Weight": 346.36400000000003,
"QED": 0.9050509497121336
} | C16H14N2O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']]] |
N#CC1(NC(=O)c2cnn(-c3ccccc3)c2)CCCC1 | {
"ESOL (logS)": -5.004294600000001,
"LogP": 2.43848,
"Molecular Weight": 280.3310000000001,
"QED": 0.9382958805492254
} | C16H16N4O | ['[15*]C1(C#N)CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CCCCCCCC/C=C/CCCCCCCCOP(=O)(CC[As+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC | {
"ESOL (logS)": -41.392366599999974,
"LogP": 15.62589999999996,
"Molecular Weight": 730.0079999999994,
"QED": 0.027639220626028454
} | C41H83AsO3P+ | ['[7*]=CCCCCCCCC', '[4*]CCCCCCCCC=[7*]', '[3*]OP(=O)(CC[As+](C)(C)C)O[3*]', '[4*]CCCCCCCCC=[7*]', '[7*]=CCCCCCCCC'] | [['[3*]OP(=O)(CC[As+](C)(C)C)O[3*]', '[4*]CCCCCCCCC=[7*]', ['3', '4']], ['[3*]OP(=O)(CC[As+](C)(C)C)O[3*]', '[4*]CCCCCCCCC=[7*]', ['3', '4']], ['[7*]=CCCCCCCCC', '[4*]CCCCCCCCC=[7*]', ['7', '7']], ['[4*]CCCCCCCCC=[7*]', '[7*]=CCCCCCCCC', ['7', '7']]] |
O=C(NCc1nnc2n1CCCCC2)c1n[nH]c2ccccc12 | {
"ESOL (logS)": -4.663042199999999,
"LogP": 1.810799999999999,
"Molecular Weight": 310.361,
"QED": 0.7719607914058964
} | C16H18N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
CC(NC(=O)CN1CCOCC1C1CC1)C(=O)N1CCCCC1 | {
"ESOL (logS)": -5.602381400000001,
"LogP": 0.6144000000000003,
"Molecular Weight": 323.4370000000002,
"QED": 0.805392114357643
} | C17H29N3O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
O=C(CCc1nc2ccccc2[nH]1)NCCc1cc(F)cc(F)c1 | {
"ESOL (logS)": -8.031508,
"LogP": 3.132600000000001,
"Molecular Weight": 329.35,
"QED": 0.7298473791037448
} | C18H17F2N3O | ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
Cc1cc(-c2nc(NC(=N)Nc3ccccc3)sc2C)c[nH]1.Cl | {
"ESOL (logS)": -6.675259300000001,
"LogP": 4.635610000000003,
"Molecular Weight": 347.87500000000006,
"QED": 0.4116616855940797
} | C16H18ClN5S | ['[16*]c1c[nH]c(C)c1', '[14*]c1nc([14*])c(C)s1', '[5*]NC(=N)N[5*]', '[16*]c1ccccc1', 'Cl'] | [['[5*]NC(=N)N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[5*]NC(=N)N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1nc([14*])c(C)s1', '[16*]c1c[nH]c(C)c1', ['14', '16']]] |
CCc1nc2n(n1)CCCC2NC(=O)C1CCOCC1 | {
"ESOL (logS)": -4.1572732,
"LogP": 1.2181999999999997,
"Molecular Weight": 278.35600000000005,
"QED": 0.9022686696845871
} | C14H22N4O2 | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
CNC(=O)c1ccc(NCC(=O)NC(C)(C#N)C2CC2)cc1Cl | {
"ESOL (logS)": -7.103390800000001,
"LogP": 1.9199799999999998,
"Molecular Weight": 334.80700000000013,
"QED": 0.7404736514666137
} | C16H19ClN4O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])(C)C#N', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[4*]C([8*])(C)C#N', '[... |
CC(NC(=O)C1CC1c1ccco1)C(=O)NC(C)(C)C | {
"ESOL (logS)": -5.3313574,
"LogP": 1.8024999999999998,
"Molecular Weight": 278.35200000000003,
"QED": 0.8819143348190209
} | C15H22N2O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[14*]c1ccco1', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
C#CCN1CCN(C(C)C(=O)NCc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -5.8381182,
"LogP": 1.0812000000000002,
"Molecular Weight": 303.3810000000001,
"QED": 0.8270281281453007
} | C17H22FN3O | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cn1ccc2c(C(=O)Nc3cnn(-c4ccccc4F)c3)cccc21 | {
"ESOL (logS)": -6.1688968000000015,
"LogP": 3.7554000000000016,
"Molecular Weight": 334.3540000000001,
"QED": 0.6201675351367558
} | C19H15FN4O | ['[16*]c1cccc2c1ccn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2c1ccn2C', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']]] |
CC[C@@H](c1ccccc1)[S@@](=O)Cc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -8.713976600000002,
"LogP": 5.105400000000004,
"Molecular Weight": 326.3829999999999,
"QED": 0.746417294820951
} | C17H17F3OS | ['[8*]C[S@](=O)[C@H]([8*])CC', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C[S@](=O)[C@H]([8*])CC', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[S@](=O)[C@H]([8*])CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)(C)CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1 | {
"ESOL (logS)": -10.463143000000002,
"LogP": 5.057300000000005,
"Molecular Weight": 536.6200000000001,
"QED": 0.47743031058260593
} | C26H31F3N4O3S | ['[4*]CC(C)(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc2[nH]ncc2c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc2[nH]ncc2c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16'... |
CC1CN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c2ccccc2O1 | {
"ESOL (logS)": -6.988845600000003,
"LogP": 2.854000000000002,
"Molecular Weight": 449.48800000000017,
"QED": 0.5684919156182854
} | C23H19N3O5S | ['[5*]N1CC(C)Oc2ccccc21', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1C(=O)c2cccnc2C1=O'] | [['[5*]N1CC(C)Oc2ccccc21', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]C[8*]', '[10*]N1C(=O)c2cccnc2C1=O', ['8', '10']], ['[8*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)NC(=Nc1ccc(Cl)cc1)Nc1nc(C)cc(C)n1 | {
"ESOL (logS)": -4.773236200000001,
"LogP": 2.982540000000001,
"Molecular Weight": 317.7800000000001,
"QED": 0.6589590013428402
} | C15H16ClN5O | ['[1*]C(C)=O', '[5*]NC(=Nc1ccc(Cl)cc1)N[5*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C(C)=O', '[5*]NC(=Nc1ccc(Cl)cc1)N[5*]', ['1', '5']], ['[5*]NC(=Nc1ccc(Cl)cc1)N[5*]', '[14*]c1nc(C)cc(C)n1', ['5', '14']]] |
NNc1ccc(S(=O)(=O)O)cc1 | {
"ESOL (logS)": -2.1627966,
"LogP": 0.21890000000000004,
"Molecular Weight": 188.208,
"QED": 0.3504971193039571
} | C6H8N2O3S | ['NNc1ccc(S(=O)(=O)O)cc1'] | [] |
COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-] | {
"ESOL (logS)": -7.124260400000001,
"LogP": 0.5736000000000003,
"Molecular Weight": 432.4020000000002,
"QED": 0.6771602555682485
} | C23H30BrNO2 | ['[3*]OC', '[4*]CC[4*]', '[5*][N+]12CCC([15*])(CC1)CC2', '[8*]C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[Br-]'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*][N+]12CCC([15*])(CC1)CC2', ['4', '5']], ['[8*]C([8*])([8*])O', '[5*][N+]12CCC([15*])(CC1)CC2', ['8', '15']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1ccc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)cc1 | {
"ESOL (logS)": -7.900653600000002,
"LogP": 5.061900000000003,
"Molecular Weight": 393.49300000000005,
"QED": 0.47454664430473853
} | C20H15N3O2S2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2c(N)c([14*])sc2n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2c(N)c([14*])sc2n1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ccc2c(N)c([14*])sc2n1', '[14*]c1cccs1', ['14', '14']]] |
Cc1ccccc1CS(=O)(=O)Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.470946800000001,
"LogP": 3.2151200000000015,
"Molecular Weight": 297.326,
"QED": 0.941566956189554
} | C14H13F2NO2S | ['[16*]c1ccccc1C', '[8*]CS([12*])(=O)=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1C', ['8', '16']]] |
N#Cc1cccc(C(=O)N2CCC(CC(=O)[O-])CC2)c1 | {
"ESOL (logS)": -3.8248375999999995,
"LogP": 0.5504799999999999,
"Molecular Weight": 271.29599999999994,
"QED": 0.8032457021943592
} | C15H15N2O3- | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]CC(=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[8*]CC(=O)[O-]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1ccccc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O | {
"ESOL (logS)": -10.544015400000005,
"LogP": 6.499900000000006,
"Molecular Weight": 522.4320000000002,
"QED": 0.3007970238803802
} | C28H25Cl2N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1c([14*])cc2c1C(c1ccc(Cl)cc1)N([10*])C2=O', '[8*]C(C)C', '[16*]c1cc(Cl)c(=O)n(C)c1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C(C)C', '[9*]n1c([14*])cc2c1C(c1ccc(Cl)cc1)N([10*])C2=O', ['8', '9']], ['[9*]n1c([14*])cc2c1C(c1ccc(Cl)cc1)N([10*])C2=O', '[16*]c1cc(Cl)c(=O)n(C)c1', ['10', '16']], ['[9*]n1c([14*])cc2c1C(c1ccc(Cl)cc1)N([10*])C2=O', '[16*]c1ccccc1[16*]', ['14', '16']]] |
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O | {
"ESOL (logS)": -37.52322650000005,
"LogP": -9.643349999999922,
"Molecular Weight": 1383.6350000000002,
"QED": 0.015274333072757496
} | C55H106N28O14 | ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4... | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N... |
NC(=O)C1CN(Cc2cc(F)cc(F)c2)CCO1 | {
"ESOL (logS)": -3.7948293999999994,
"LogP": 0.6508999999999998,
"Molecular Weight": 256.25199999999995,
"QED": 0.8636039818858916
} | C12H14F2N2O2 | ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
COc1ccc(/C=C/C(=O)OC(C)CN2CCCCC2)cc1.Cl | {
"ESOL (logS)": -8.358264600000002,
"LogP": 3.5478000000000027,
"Molecular Weight": 339.863,
"QED": 0.5866308169989809
} | C18H26ClNO3 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N1CCCCC1', 'Cl'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N1CCCCC1', ['4', '5']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC2CC=CCC2)CC1 | {
"ESOL (logS)": -8.936453800000002,
"LogP": 4.1372000000000035,
"Molecular Weight": 394.5190000000003,
"QED": 0.7484175648814811
} | C23H30N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC=CCC1', ['8', '15']], ['[9*]n1nccc1[14*]', '[5*]N1CC... |
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ncc[nH]1.[O-][Cl+3]([O-])([O-])[O-] | {
"ESOL (logS)": -4.8223144000000016,
"LogP": -0.15579999999999877,
"Molecular Weight": 405.88200000000006,
"QED": 0.6037785210783249
} | C20H24ClN3O4 | ['[8*]C(C)C', '[14*]c1cc([16*])cc([14*])[n+]1-c1ncc[nH]1', '[16*]c1ccccc1', '[8*]C(C)C', '[O-][Cl+3]([O-])([O-])[O-]'] | [['[8*]C(C)C', '[14*]c1cc([16*])cc([14*])[n+]1-c1ncc[nH]1', ['8', '14']], ['[8*]C(C)C', '[14*]c1cc([16*])cc([14*])[n+]1-c1ncc[nH]1', ['8', '14']], ['[14*]c1cc([16*])cc([14*])[n+]1-c1ncc[nH]1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)Cc1nc2sc3c(SCC(N)=O)ncnc3c2c2c1CCC2 | {
"ESOL (logS)": -7.5952008000000015,
"LogP": 3.504100000000001,
"Molecular Weight": 372.5190000000002,
"QED": 0.5474026639150928
} | C18H20N4OS2 | ['[8*]CC(C)C', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCC2', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[8*]CC(C)C', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCC2', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCC2', ['11', '14']]] |
CCC(C)(C)NCC(=O)Nc1cccc(C(=O)NC)c1 | {
"ESOL (logS)": -6.7143086,
"LogP": 1.7629000000000001,
"Molecular Weight": 277.36800000000005,
"QED": 0.7418328499426445
} | C15H23N3O2 | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1cc(C)nc(-n2[nH]c3[nH]c(-c4cccc5ccccc45)cc(=O)c3c2=O)n1 | {
"ESOL (logS)": -5.2726564000000025,
"LogP": 3.234140000000001,
"Molecular Weight": 383.4110000000002,
"QED": 0.48906708592790304
} | C22H17N5O2 | ['[14*]c1nc(C)cc(C)n1', '[9*]n1[nH]c2[nH]c([14*])cc(=O)c2c1=O', '[16*]c1cccc2ccccc12'] | [['[9*]n1[nH]c2[nH]c([14*])cc(=O)c2c1=O', '[14*]c1nc(C)cc(C)n1', ['9', '14']], ['[9*]n1[nH]c2[nH]c([14*])cc(=O)c2c1=O', '[16*]c1cccc2ccccc12', ['14', '16']]] |
Cc1noc(C)c1CC(=O)NC(Cc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.567906,
"LogP": 3.934140000000003,
"Molecular Weight": 334.41900000000004,
"QED": 0.7428361561589216
} | C21H22N2O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCc1cc(C(=O)NC(C)c2cn3ccsc3n2)no1 | {
"ESOL (logS)": -6.746324000000001,
"LogP": 2.827300000000001,
"Molecular Weight": 304.37500000000006,
"QED": 0.7864156422932085
} | C14H16N4O2S | ['[8*]CCC', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1cn2ccsc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1cn2ccsc2n1', ['8', '14']]] |
CCC(CC)C1C(C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 | {
"ESOL (logS)": -11.836520000000004,
"LogP": 3.2833000000000014,
"Molecular Weight": 503.5550000000002,
"QED": 0.24667599091663775
} | C28H29N3O6 | ['[8*]C(CC)CC', '[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[16*]c1ccc([16*])cc1', '[14*]c1ccon1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[6*]C([6*])=O', '[10*]N1C(=O)C(=O)C([15*])C1[13*]', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(CC)CC', '[10*]N1C(=O)C(=O)C([15*])C1[13*]', ['8',... |
COc1ccc(S(=O)(=O)N(CCN2CCOCC2)CC(=O)NO)cc1 | {
"ESOL (logS)": -7.181077200000002,
"LogP": -0.47649999999999726,
"Molecular Weight": 373.4310000000001,
"QED": 0.4680935948673337
} | C15H23N3O6S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[4*]CC(=O)NO'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC(=O)NO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
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