smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCc1nnc2n1CCC2)Nc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.2966467999999995,
"LogP": 2.5648,
"Molecular Weight": 325.294,
"QED": 0.9108963394317329
} | C14H14F3N5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccccc1OCC(=O)NCCCn1ncc2c1c(C)nn2C | {
"ESOL (logS)": -7.9170952,
"LogP": 1.97194,
"Molecular Weight": 341.4150000000001,
"QED": 0.6669345921787874
} | C18H23N5O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ncc2c1c(C)nn2C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1ncc2c1c(C)nn2C', ['8', '9']]] |
FC(F)(F)c1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)nc1 | {
"ESOL (logS)": -9.342210200000004,
"LogP": 7.018100000000006,
"Molecular Weight": 493.35600000000017,
"QED": 0.3923424689597838
} | C25H21Cl2F3N2O | ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
Cc1ccccc1CNC(=O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.251246,
"LogP": 2.6962200000000003,
"Molecular Weight": 283.32700000000006,
"QED": 0.941819224795785
} | C17H17NO3 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CN(Cc1ccnc(C(F)(F)F)c1)c1ccc2c3c(cccc13)C(N)=N2 | {
"ESOL (logS)": -6.610828200000002,
"LogP": 4.240400000000004,
"Molecular Weight": 356.35100000000006,
"QED": 0.7636465420561772
} | C19H15F3N4 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F', '[16*]c1ccc2c3c(cccc13)C(N)=N2'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc2c3c(cccc13)C(N)=N2', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4Br)n3C)(CC1)CC2 | {
"ESOL (logS)": -9.778641000000004,
"LogP": 4.661400000000005,
"Molecular Weight": 466.4450000000002,
"QED": 0.621294005691894
} | C21H28BrN3O2S | ['[8*]CCS(=O)(=O)CC', '[15*]C12CCC([15*])(CC1)CC2', '[14*]c1nnc([14*])n1C', '[16*]c1ccccc1Br'] | [['[8*]CCS(=O)(=O)CC', '[15*]C12CCC([15*])(CC1)CC2', ['8', '15']], ['[14*]c1nnc([14*])n1C', '[15*]C12CCC([15*])(CC1)CC2', ['14', '15']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1Br', ['14', '16']]] |
CC[C@H](Sc1nnnn1Cc1ccco1)C(=O)Nc1cc(C)on1 | {
"ESOL (logS)": -7.8557442,
"LogP": 2.1202199999999998,
"Molecular Weight": 348.3880000000001,
"QED": 0.6462022280502809
} | C14H16N6O3S | ['[1*]C(=O)[C@@H]([4*])CC', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cn1cc(C(=O)Nc2ccc(F)c(Cl)c2)nn1 | {
"ESOL (logS)": -3.7405794,
"LogP": 1.8598999999999997,
"Molecular Weight": 254.652,
"QED": 0.8898906310347023
} | C10H8ClFN4O | ['[14*]c1cn(C)nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn(C)nn1', ['6', '14']]] |
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC2CC2)c1 | {
"ESOL (logS)": -6.605295800000001,
"LogP": 2.1571000000000007,
"Molecular Weight": 317.7940000000001,
"QED": 0.7806556378190701
} | C13H16ClNO4S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCc1cc(=O)oc2cc(Oc3ccc(C#N)cn3)ccc12 | {
"ESOL (logS)": -5.6932822000000005,
"LogP": 3.414380000000002,
"Molecular Weight": 292.294,
"QED": 0.6912569460999594
} | C17H12N2O3 | ['[8*]CC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[3*]O[3*]', '[14*]c1ccc(C#N)cn1'] | [['[3*]O[3*]', '[14*]c1ccc(C#N)cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[8*]CC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['8', '16']]] |
CCOc1ccccc1/C=N/NC(=N)N | {
"ESOL (logS)": -4.2511738999999995,
"LogP": 0.9022699999999999,
"Molecular Weight": 206.249,
"QED": 0.3885971997323515
} | C10H14N4O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1/C=N/NC(=N)N'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1/C=N/NC(=N)N', ['3', '16']]] |
Cc1cc(CNC(=O)CCNC(=O)C2CCCCC2)c(C)o1 | {
"ESOL (logS)": -7.4872384,
"LogP": 2.59924,
"Molecular Weight": 306.40600000000006,
"QED": 0.8483447652019495
} | C17H26N2O3 | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']]] |
CN(C)CCN1CCCC12CCCN(Cc1ccoc1)C2 | {
"ESOL (logS)": -6.514029799999999,
"LogP": 2.2715999999999994,
"Molecular Weight": 291.439,
"QED": 0.8299140650796402
} | C17H29N3O | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N1CCCC2(CCCN2[5*])C1', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC2(CCCN2[5*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC2(CCCN2[5*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
COc1ccccc1C(O)(C(=O)NNc1ccccc1C)c1ccccc1OC | {
"ESOL (logS)": -9.061815600000003,
"LogP": 3.391420000000002,
"Molecular Weight": 392.45500000000015,
"QED": 0.5373095610709803
} | C23H24N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C([8*])(O)C(=O)NNc1ccccc1C', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C([8*])(O)C(=O)NNc1ccccc1C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C([8*])(O)C(=O)NNc1ccccc1C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CN(Cc1ccc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | {
"ESOL (logS)": -12.811374800000005,
"LogP": 3.9906000000000033,
"Molecular Weight": 599.5640000000003,
"QED": 0.2442770364409353
} | C29H26F5N7O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnn([9*])c1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([8*])(O)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C[8*]', '[9*]n1cnn([9*])c1=O', ['8', '9']], ['[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F'... |
O=C(NCC[C@H](F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1 | {
"ESOL (logS)": -10.731555600000004,
"LogP": 5.0198000000000045,
"Molecular Weight": 464.3680000000002,
"QED": 0.5337403943739261
} | C23H24Cl2FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[C@H](F)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H](F)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[C@H](F)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
CCc1nc(CCNC(=O)c2cccc3c2OCCO3)sc1C | {
"ESOL (logS)": -6.942335600000002,
"LogP": 2.757620000000001,
"Molecular Weight": 332.42500000000007,
"QED": 0.9144807590416592
} | C17H20N2O3S | ['[8*]CC', '[14*]c1nc([14*])c(C)s1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2c1OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCCO2', ['6', '16']], ['[8*]CC', '[14*]c1nc([14*])c(C)s1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nc([14*])c(C)s1', ['8', '14']]] |
Cc1ccc(Nc2nc(Cl)nc3ccccc23)c(Br)c1 | {
"ESOL (logS)": -6.4290758000000015,
"LogP": 5.097720000000002,
"Molecular Weight": 348.63100000000003,
"QED": 0.6548771983489061
} | C15H11BrClN3 | ['[16*]c1ccc(C)cc1Br', '[5*]N[5*]', '[14*]c1nc(Cl)nc2ccccc12'] | [['[5*]N[5*]', '[14*]c1nc(Cl)nc2ccccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Br', ['5', '16']]] |
CC(C)N(C(=O)C1CCOC1)c1ccc(F)cc1Cl | {
"ESOL (logS)": -5.751535200000001,
"LogP": 3.2570000000000023,
"Molecular Weight": 285.746,
"QED": 0.8530290843336685
} | C14H17ClFNO2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*]C1CCOC1', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']]] |
CC(=O)c1ccc(C#CCNS(=O)(=O)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.076210600000001,
"LogP": 2.3583000000000007,
"Molecular Weight": 331.368,
"QED": 0.6909012341460363
} | C17H14FNO3S | ['[6*]C(C)=O', '[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[6*]C(C)=O', '[4*]CC#Cc1ccc([16*])cc1', ['6', '16']]] |
CCOc1ccccc1OCC(CC#N)N1CCCCC1 | {
"ESOL (logS)": -8.580360600000002,
"LogP": 3.232280000000002,
"Molecular Weight": 288.391,
"QED": 0.7724716443979001
} | C17H24N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC([4*])CC#N', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([4*])CC#N', '[5*]N1CCCCC1', ['4', '5']]] |
CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccccc2)n2ncnc2N1 | {
"ESOL (logS)": -5.953412800000001,
"LogP": 3.514120000000001,
"Molecular Weight": 345.406,
"QED": 0.7618448050758186
} | C20H19N5O | ['[1*]C(=O)C1=C(C)Nc2ncnn2C1c1ccccc1', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C1=C(C)Nc2ncnn2C1c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
CC1CCCC(CNC(=O)c2ccc(=O)n(-c3ccccc3)n2)C1 | {
"ESOL (logS)": -6.2443724000000005,
"LogP": 2.7886000000000006,
"Molecular Weight": 325.41200000000003,
"QED": 0.939924420299932
} | C19H23N3O2 | ['[15*]C1CCCC(C)C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCCC(C)C1', ['8', '15']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', ['9', '16']]] |
CS(=O)(=O)c1noc(C(=O)Nc2ncccn2)c1N | {
"ESOL (logS)": -2.9689058,
"LogP": -0.2974000000000003,
"Molecular Weight": 283.26900000000006,
"QED": 0.7816653618220512
} | C9H9N5O4S | ['[14*]c1onc(S(C)(=O)=O)c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1onc(S(C)(=O)=O)c1N', ['6', '14']]] |
C[C@H](NC(=O)c1cnccn1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"ESOL (logS)": -7.674166000000001,
"LogP": 1.4307999999999998,
"Molecular Weight": 508.51000000000033,
"QED": 0.5102078004426597
} | C25H25FN6O5 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[6*]C(=O)O', '[9*]n1cc([16*])... |
COc1ccc(C(=O)NCCNC(=O)C(C)C)c(O)c1 | {
"ESOL (logS)": -6.124772799999999,
"LogP": 0.9027999999999996,
"Molecular Weight": 280.32399999999996,
"QED": 0.6756634901703119
} | C14H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']]] |
Cc1nnc[n+]([O-])c1/C=C/c1ccc(N(C)C)cc1 | {
"ESOL (logS)": -4.4276523999999995,
"LogP": 1.6548200000000002,
"Molecular Weight": 256.30899999999997,
"QED": 0.6187340247619987
} | C14H16N4O | ['[7*]=Cc1c(C)nnc[n+]1[O-]', '[7*]=Cc1ccc([16*])cc1', '[5*]N(C)C'] | [['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1c(C)nnc[n+]1[O-]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
Cc1n[nH]c(C)c1CNC(=O)NC1CCCN(c2ccccc2F)C1 | {
"ESOL (logS)": -6.204935600000001,
"LogP": 2.633840000000001,
"Molecular Weight": 345.422,
"QED": 0.7975176232093513
} | C18H24FN5O | ['[16*]c1c(C)n[nH]c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[16*]c1ccccc1F', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']]] |
CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH+]1CCCC1)C2 | {
"ESOL (logS)": -4.292688800000001,
"LogP": 0.628000000000001,
"Molecular Weight": 349.5240000000001,
"QED": 0.870330051715702
} | C18H29N4OS+ | ['[8*]CC', '[9*]n1nc([14*])c2c1CC[C@H]([15*])C2', '[1*]C([6*])=O', '[5*]N1CCSCC1', '[5*][NH+]1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCSCC1', ['1', '5']], ['[5*][NH+]1CCCC1', '[9*]n1nc([14*])c2c1CC[C@H]([15*])C2', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CC[C@H]([15*])C2', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])c2c1CC[C@H]([15*])C2', ['8', '9']]] |
Cc1cc(C)c(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)c(C)c1 | {
"ESOL (logS)": -8.828361400000002,
"LogP": 4.760860000000003,
"Molecular Weight": 454.3580000000001,
"QED": 0.32992582731930137
} | C19H18Cl2FN5OS | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[16*]c1cc(F)c(Cl)cc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1cc(F)c(Cl)cc1Cl', ['14', '16']]] |
COCc1nc(C(=O)Nc2cccc(Oc3ccncc3)c2)cs1 | {
"ESOL (logS)": -8.283963400000001,
"LogP": 3.7291000000000025,
"Molecular Weight": 341.39200000000005,
"QED": 0.7393924036163744
} | C17H15N3O3S | ['[3*]OC', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccncc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1... |
CC(CC(=O)Nc1ccc2c(c1)OCCO2)n1ccnc1 | {
"ESOL (logS)": -5.5991608,
"LogP": 2.2440999999999995,
"Molecular Weight": 287.31899999999996,
"QED": 0.9363000013167875
} | C15H17N3O3 | ['[1*]C(=O)CC([8*])C', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[9*]n1ccnc1'] | [['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C(=O)CC([8*])C', '[9*]n1ccnc1', ['8', '9']]] |
O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(OC(F)(F)F)cc12 | {
"ESOL (logS)": -7.665891200000001,
"LogP": 5.261100000000002,
"Molecular Weight": 412.16100000000006,
"QED": 0.6377838719074583
} | C17H9BrF3NO3 | ['[6*]C(=O)O', '[14*]c1cc([16*])c2cc([16*])ccc2n1', '[16*]c1ccc(Br)cc1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[14*]c1cc([16*])c2cc([16*])ccc2n1', ['3', '16']], ['[6*]C(=O)O', '[14*]c1cc([16*])c2cc([16*])ccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2cc([16*])ccc2n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
Cc1ccc(NC(=O)c2cc(CC(C)C)n[nH]2)nc1 | {
"ESOL (logS)": -5.6868846,
"LogP": 2.5639200000000004,
"Molecular Weight": 258.325,
"QED": 0.8849961974722415
} | C14H18N4O | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
O=C(Nc1ccc(F)cc1F)c1cc(-c2cccnc2)[nH]n1 | {
"ESOL (logS)": -5.4830476,
"LogP": 3.002200000000001,
"Molecular Weight": 300.268,
"QED": 0.7808346402983531
} | C15H10F2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[14*]c1cc([14*])[nH]n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1cccnc1', ['14', '16']]] |
CCC1(CC)OC[C@H](C(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1 | {
"ESOL (logS)": -13.402263200000002,
"LogP": 4.299100000000003,
"Molecular Weight": 533.5210000000001,
"QED": 0.25864090799406064
} | C23H26F3NO8S | ['[8*]CC', '[13*][C@H]1COC([13*])([13*])O1', '[8*]CC', '[8*]C(CS(=O)(=O)c1ccc([16*])cc1)N(O)C=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]O[3*]', '[8*]C(CS(=O)(=O)c1ccc([16*])cc1)N(O)C=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC', '[13*][C@H]1COC([13*])([13*])O1', ['8', '13']], ['[8*]CC', '[13*][C@H]1COC([13*])([13*])O1', ['8', '13']], ['[8*]C(CS(=O)(=O)c1cc... |
O=C1NCCc2c1sc1ccc(C(=O)N3CCOCC(O)C3)cc21 | {
"ESOL (logS)": -2.9086446000000006,
"LogP": 1.0205,
"Molecular Weight": 346.40800000000013,
"QED": 0.8080912746656825
} | C17H18N2O4S | ['[16*]c1ccc2sc3c(c2c1)CCNC3=O', '[1*]C([6*])=O', '[5*]N1CCOCC(O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2sc3c(c2c1)CCNC3=O', ['6', '16']]] |
CC(C)NC(=O)CN1CCN(Cc2ncc(Cl)n2C)CC1 | {
"ESOL (logS)": -5.540655600000001,
"LogP": 0.7157000000000007,
"Molecular Weight": 313.8330000000001,
"QED": 0.8699744368645069
} | C14H24ClN5O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ncc(Cl)n1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncc(Cl)n1C', ['8', '14']]] |
Cc1ccc(CNc2ccc(C(=O)N(C)C)cn2)c(OCC2CC2)c1 | {
"ESOL (logS)": -8.994935400000001,
"LogP": 3.492720000000002,
"Molecular Weight": 339.43900000000014,
"QED": 0.8388175742017562
} | C20H25N3O2 | ['[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N(C)C', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', ... |
Cn1nnnc1NCc1ccc(-c2ccc(Cl)cc2)o1 | {
"ESOL (logS)": -5.857729200000001,
"LogP": 2.7356000000000007,
"Molecular Weight": 289.72600000000006,
"QED": 0.7996055775340264
} | C13H12ClN5O | ['[14*]c1nnnn1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnnn1C', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
C[C@@H]1CN(C(=O)CCC(=O)c2ccc(F)cc2F)C[C@H](c2ccccc2)O1 | {
"ESOL (logS)": -8.1243428,
"LogP": 3.9163000000000032,
"Molecular Weight": 373.39900000000006,
"QED": 0.7466877942364164
} | C21H21F2NO3 | ['[5*]N1C[C@@H](C)O[C@@H]([13*])C1', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)cc1F', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N1C[C@@H](C)O[C@@H]([13*])C1', ['1', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[5*]N1C[C@@H](C)O[C@@H]([13*])C1', '[16*]c1ccccc1', ['13', '16']]] |
C=CC(C)NC(=O)N1CCN(C(C)c2ccccn2)CC1 | {
"ESOL (logS)": -5.611958000000001,
"LogP": 2.0443,
"Molecular Weight": 288.3950000000001,
"QED": 0.8626453298947008
} | C16H24N4O | ['[4*]C(C)C=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C(C)C=C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']]] |
COCCn1c(C)cc(-c2cc(C)ccc2C)c(C#N)c1=O | {
"ESOL (logS)": -6.237437200000001,
"LogP": 2.9586400000000017,
"Molecular Weight": 296.37,
"QED": 0.871300942127747
} | C18H20N2O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c(C)cc([16*])c(C#N)c1=O', '[16*]c1cc(C)ccc1C'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1c(C)cc([16*])c(C#N)c1=O', ['8', '9']], ['[9*]n1c(C)cc([16*])c(C#N)c1=O', '[16*]c1cc(C)ccc1C', ['16', '16']]] |
O=C(COC(=O)C1(O)CCCCC1)C1=NC=CC1 | {
"ESOL (logS)": -4.687897399999999,
"LogP": 1.1522999999999999,
"Molecular Weight": 251.28199999999993,
"QED": 0.7603978325551068
} | C13H17NO4 | ['[4*]CC(=O)C1=NC=CC1', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1(O)CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=O)C1=NC=CC1', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1(O)CCCCC1', ['6', '15']]] |
COc1ccccc1S(=O)(=O)NC1CCCC(C)C1 | {
"ESOL (logS)": -5.900922600000001,
"LogP": 2.552200000000001,
"Molecular Weight": 283.39300000000003,
"QED": 0.9236160371443827
} | C14H21NO3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[15*]C1CCCC(C)C1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1', ['5', '15']]] |
COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c(C(=O)O)cc1OC | {
"ESOL (logS)": -8.703467400000001,
"LogP": 1.8862999999999996,
"Molecular Weight": 519.5320000000003,
"QED": 0.47546492907724713
} | C23H25N3O9S | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccc2c(c1)oc(=O)n2C', '[6*]C(=O)O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccc2c(c1)oc(=O)n2C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['5', '16']], ['[1*]C([6*])... |
CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccc(C)nc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3 | {
"ESOL (logS)": -20.483098599999998,
"LogP": 10.145419999999996,
"Molecular Weight": 842.82,
"QED": 0.1183264457190989
} | C49H45Cl2N3O6 | ['[4*][C@H]([8*])CC', '[16*]c1ccccc1', '[5*]N1Cc2cc3c(cc2C[C@H]1[13*])OC[C@H]([13*])O3', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(C)nc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])CC', '[5*]N1Cc2cc3c(cc2C[C@H]1[13*])OC[C@H]([13*])O3', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2cc3c(cc2C[C@H]1[... |
COc1cccc(CN2CCOC(CNC(=O)c3cc(Cl)c(N)cc3OC)C2)c1 | {
"ESOL (logS)": -8.714661800000002,
"LogP": 2.5702000000000007,
"Molecular Weight": 419.90900000000016,
"QED": 0.6706892677900494
} | C21H26ClN3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[5*]N1... |
COc1ccccc1CC(C)(C)C(=O)NCC(=O)Nc1cccnc1 | {
"ESOL (logS)": -8.261442200000001,
"LogP": 2.413800000000001,
"Molecular Weight": 341.411,
"QED": 0.8103560449226395
} | C19H23N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C(C)(C)C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C(C)(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C(=O)C(C)(C)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Fc1ccc(CSc2nc3ccccc3[nH]2)c2ccccc12 | {
"ESOL (logS)": -7.016887200000003,
"LogP": 5.1475000000000035,
"Molecular Weight": 308.3810000000001,
"QED": 0.5303478423992007
} | C18H13FN2S | ['[16*]c1ccc(F)c2ccccc12', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(F)c2ccccc12', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2[nH]1', ['11', '14']]] |
CCc1ccc(OCCN(C)C(=O)C2C=CC=N2)cc1 | {
"ESOL (logS)": -7.0906595999999995,
"LogP": 2.0953999999999997,
"Molecular Weight": 272.348,
"QED": 0.7955022349920111
} | C16H20N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[13*]C1C=CC=N1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1C=CC=N1', ['6', '13']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CS(=O)(=O)c1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1 | {
"ESOL (logS)": -9.196144,
"LogP": 2.996600000000001,
"Molecular Weight": 475.5300000000002,
"QED": 0.37257921490288887
} | C24H21N5O4S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']], ['[6*]C(N)=O', '[14*]c1ncnc2c([16*])cccc12', ['6', '16']], ['[4*... |
O=C(/C=C/c1ccccc1Cl)c1ccc(NC2CCCCC2)nc1 | {
"ESOL (logS)": -8.775985800000004,
"LogP": 5.375700000000004,
"Molecular Weight": 340.8540000000002,
"QED": 0.5868750275909415
} | C20H21ClN2O | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1Cl', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[6*]C(=O)C=[7*]', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1Cl', ['7', '7']]] |
CC1(Cc2ccc3c(c2)OCO3)NC(=O)NC1=O | {
"ESOL (logS)": -2.8132925999999996,
"LogP": 0.5559,
"Molecular Weight": 248.23799999999997,
"QED": 0.7494970348382396
} | C12H12N2O4 | ['[13*]C1(C)NC(=O)NC1=O', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]C[8*]', '[13*]C1(C)NC(=O)NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CN(C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1)C1CCOC1 | {
"ESOL (logS)": -7.255621800000001,
"LogP": 1.1971000000000003,
"Molecular Weight": 411.5240000000002,
"QED": 0.7027882732793779
} | C19H29N3O5S | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[15*]C1CCN(S(=O)(=O)N(C)C)CC1', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCN(S(=O)(=O)N(C)C)CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N([5*])C', '[15*]C1CCOC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1cc(CNc2ccc(O)cc2C)ccc1O | {
"ESOL (logS)": -5.8526506000000005,
"LogP": 3.026920000000001,
"Molecular Weight": 259.305,
"QED": 0.7385207127874476
} | C15H17NO3 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(O)cc1C'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
Cc1c(C2CCN(C(=O)c3n[nH]c4ccccc34)CC2)noc1N | {
"ESOL (logS)": -4.425938,
"LogP": 2.4613199999999997,
"Molecular Weight": 325.3720000000001,
"QED": 0.7534520706040464
} | C17H19N5O2 | ['[14*]c1noc(N)c1C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[14*]c1noc(N)c1C', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1cc(OC)cc(N2CCC(NCc3occc3C)C2=O)c1 | {
"ESOL (logS)": -7.5075824,
"LogP": 2.5003200000000003,
"Molecular Weight": 330.38400000000007,
"QED": 0.8815255165737075
} | C18H22N2O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[10*]N1CCC([15*])C1=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1occc1C'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[4*]C[8*]', '[14*]c1occc1C', ['8', '14']], ['[10*]N1CCC([15*])C1=O', '[16*]c1cc([16*])cc([16*])c1', ['10', '16']... |
COCCN1CCCC1c1nccnc1Nc1nccs1 | {
"ESOL (logS)": -7.1953233999999995,
"LogP": 2.46,
"Molecular Weight": 305.40700000000004,
"QED": 0.8842838018336681
} | C14H19N5OS | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCCC1[13*]', '[14*]c1nccnc1[14*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccnc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1nccnc1[14*]', ['13', '14']]] |
CC(=O)c1ccc(C(=O)N2CCc3cc(F)ccc3C2)cc1 | {
"ESOL (logS)": -5.064323800000001,
"LogP": 3.2268000000000017,
"Molecular Weight": 297.329,
"QED": 0.7981217070692336
} | C18H16FNO2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOC(=O)NCCC(=O)Nc1cccnc1N(C)C | {
"ESOL (logS)": -6.3260825999999994,
"LogP": 1.2222999999999995,
"Molecular Weight": 280.3280000000001,
"QED": 0.8183349654733615
} | C13H20N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']]] |
Cc1c(CCC(=O)NC(C)C2CC2)c(=O)[nH]c2c1c(=O)[nH]n2C | {
"ESOL (logS)": -5.499628,
"LogP": 0.7106200000000004,
"Molecular Weight": 318.377,
"QED": 0.7567456505312727
} | C16H22N4O3 | ['[16*]c1c(C)c2c(=O)[nH]n(C)c2[nH]c1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)c2c(=O)[nH]n(C)c2[nH]c1=O', ['8', '16']]] |
O=C(N[C@H]1CCCO[C@@H](c2cccc([N+](=O)[O-])c2)OC1)c1ccccc1 | {
"ESOL (logS)": -6.6415136000000015,
"LogP": 3.219000000000002,
"Molecular Weight": 356.3780000000001,
"QED": 0.6708409679150297
} | C19H20N2O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@@H]1OCCC[C@H]([15*])CO1', '[16*]c1cccc([N+](=O)[O-])c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1OCCC[C@H]([15*])CO1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[13*][C@@H]1OCCC[C@H]([15*])CO1', '[16*]c1cccc([N+](=O)[O-])c1', ['13', '16']]] |
O=C(OCCC1CCCCC1)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCC2CCCCC2)[C@H]1c1ccc(O)cc1 | {
"ESOL (logS)": -14.67425600000001,
"LogP": 7.238400000000009,
"Molecular Weight": 548.7200000000005,
"QED": 0.3041466480397351
} | C34H44O6 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[15*]C1CCCCC1', '[15*][C@H]1[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[15*]C1CCCCC1', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])[C@H]([15*])[C@H]1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])[C@H]([15*])[C@H]1[15*]',... |
COc1c(Cl)cccc1NC(=O)c1scnc1C1CC1 | {
"ESOL (logS)": -6.863422000000002,
"LogP": 3.934800000000002,
"Molecular Weight": 308.79000000000013,
"QED": 0.9305905611686773
} | C14H13ClN2O2S | ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
COCCOC(=O)C1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -5.344978599999999,
"LogP": 0.8825999999999994,
"Molecular Weight": 265.313,
"QED": 0.5815258434634695
} | C13H19N3O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(Nc1cccc(Cl)c1)c1cc2c(=O)n3ccccc3nc2s1 | {
"ESOL (logS)": -5.5333842,
"LogP": 3.8149000000000006,
"Molecular Weight": 355.80600000000004,
"QED": 0.5942846728719237
} | C17H10ClN3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[14*]c1cc2c(=O)n3ccccc3nc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c(=O)n3ccccc3nc2s1', ['6', '14']]] |
CCOc1ncccc1CNC(=O)N1CCC(CC(N)=O)CC1 | {
"ESOL (logS)": -6.6751356,
"LogP": 1.2772999999999997,
"Molecular Weight": 320.3930000000001,
"QED": 0.8246738102319028
} | C16H24N4O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[8*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8',... |
Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c2O)s1 | {
"ESOL (logS)": -7.371966600000003,
"LogP": 3.5951200000000028,
"Molecular Weight": 478.5550000000002,
"QED": 0.46339140426248043
} | C23H18N4O4S2 | ['[14*]c1ccc(C)s1', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ccc(C)s1', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c1=O', ['14', '14']]] |
Cc1cc(F)ccc1Nc1c(C(=O)C(C)C)cnc2c(CO)cccc12 | {
"ESOL (logS)": -8.325795400000004,
"LogP": 4.756920000000004,
"Molecular Weight": 352.4090000000001,
"QED": 0.6501948452363814
} | C21H21FN2O2 | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[16*]c1cnc2c([16*])cccc2c1[16*]', '[6*]C(=O)C(C)C', '[8*]CO'] | [['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cnc2c([16*])cccc2c1[16*]', ['5', '16']], ['[6*]C(=O)C(C)C', '[16*]c1cnc2c([16*])cccc2c1[16*]', ['6', '16']], ['[8*]CO', '[16*]c1cnc2c([16*])cccc2c1[16*]', ['8', '16']]] |
CC(C)CC(C)OCC(=O)Nc1cccc(N)c1 | {
"ESOL (logS)": -7.1769754,
"LogP": 2.6585,
"Molecular Weight": 250.342,
"QED": 0.7628118581960093
} | C14H22N2O2 | ['[4*]C(C)CC(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(N)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)CC(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']]] |
Nc1ncc(-c2ccncn2)c(-c2ccc(C(F)(F)F)cc2)n1 | {
"ESOL (logS)": -4.9081068000000005,
"LogP": 3.201600000000001,
"Molecular Weight": 317.274,
"QED": 0.7850802632245787
} | C15H10F3N5 | ['[14*]c1nc(N)ncc1[16*]', '[14*]c1ccncn1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ccncn1', '[14*]c1nc(N)ncc1[16*]', ['14', '16']], ['[14*]c1nc(N)ncc1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN(Cc1cnn(C)c1)C(=O)Nc1cccc(F)c1F | {
"ESOL (logS)": -5.021909600000001,
"LogP": 2.3622000000000005,
"Molecular Weight": 280.278,
"QED": 0.937977703145081
} | C13H14F2N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CSc1nsc(NC(=O)c2cccnc2OCC(F)F)n1 | {
"ESOL (logS)": -7.4198694,
"LogP": 2.5511999999999997,
"Molecular Weight": 332.357,
"QED": 0.8193571874880252
} | C11H10F2N4O2S2 | ['[11*]SC', '[14*]c1nsc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]SC', '[14*]c1nsc([14*])n1', ['11', '14']]] |
Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCCC3)c3ccccc3)C[C@@H]2C1 | {
"ESOL (logS)": -11.014803800000005,
"LogP": 5.135140000000005,
"Molecular Weight": 487.68800000000033,
"QED": 0.5887421209307662
} | C31H41N3O2 | ['[16*]c1c(C)cccc1C', '[1*]C([6*])=O', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', '[4*]CC[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])[8*]', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['4', '5']], ['[4*]CC[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1c(C)cccc1C... |
CC[C@]1(N)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | {
"ESOL (logS)": -11.54513,
"LogP": 3.9573000000000036,
"Molecular Weight": 810.0049999999998,
"QED": 0.179603686169237
} | C46H59N5O8 | ['[8*]CC', '[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@H]2[C@]([15*])(O)[C@H]([15*])[C@]4([15*])C=CCN5CC[C@]32[C@@H]54)C[C@H]2CN(CCc3c1[nH]c1ccccc31)C[C@@]([15*])(N)C2', '[3*]OC', '[3*]OC', '[1*]C([6*])=O', '[3*]OC', '[3*]O[3*]', '[1*]C(C)=O', '[8*]CC'] | [['[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@H]2[C@]([15*])(O)[C@H]([15*])[C@]4([15*])C=CCN5CC[C@]32[C@@H]54)C[C@H]2CN(CCc3c1[nH]c1ccccc31)C[C@@]([15*])(N)C2', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@H]2[C@... |
CC(C)N(C(=O)CSc1nncn1C)C1CCC1 | {
"ESOL (logS)": -5.942914200000001,
"LogP": 1.6967,
"Molecular Weight": 268.386,
"QED": 0.7626921477035438
} | C12H20N4OS | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncn1C', '[15*]C1CCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1)C(=O)O | {
"ESOL (logS)": -8.597299000000001,
"LogP": 0.7232000000000001,
"Molecular Weight": 424.4650000000002,
"QED": 0.2846635798811174
} | C20H24N8O3 | ['[4*]C(CCCN)C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc2nc(N)nc(N)c2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CCCN)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc2nc(N)nc(N)c2n1', ['8', '14']]] |
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C(\C#N)C(=O)Nc2nnc(Cc3cccc4ccccc34)s2)cc1 | {
"ESOL (logS)": -12.398773800000004,
"LogP": 5.903900000000005,
"Molecular Weight": 566.6640000000002,
"QED": 0.14086214767852492
} | C30H22N4O4S2 | ['[3*]OS(=O)(=O)c1ccc(C)cc1', '[7*]=Cc1ccccc1[16*]', '[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)c1ccc(C)cc1', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[7*]=Cc1ccccc1[16*]', '[1*]C(=O)C(=[7*])C#N', ['7', '7']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', [... |
O=C(NCCc1ccncc1)C1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -8.219799000000002,
"LogP": 2.875000000000001,
"Molecular Weight": 385.8950000000001,
"QED": 0.8311930249871966
} | C21H24ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccncc1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
C=CCCC[C@H]1OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C | {
"ESOL (logS)": -14.091953400000003,
"LogP": 4.546600000000004,
"Molecular Weight": 738.9670000000001,
"QED": 0.2095596277266394
} | C41H62N4O8 | ['[8*]CCCC=C', '[13*][C@@H]1NC(=O)[C@@H](C)[C@@H]([13*])OC(=O)[C@H]([13*])N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])OC(=O)[C@H]([13*])N(C)C1=O', '[8*][C@@H](C)CC', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)C', '[8*]C(C)C'] | [['[8*]CCCC=C', '[13*][C@@H]1NC(=O)[C@@H](C)[C@@H]([13*])OC(=O)[C@H]([13*])N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])OC(=O)[C@H]([13*])N(C)C1=O', ['8', '13']], ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@@H](C)[C@@H]([13*])OC(=O)[C@H]([13*])N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])OC(=O)[C@H]([13*])N(C)C1=O', ['8', '13']], ['[8... |
O=C(O)CNC(=O)[C@@H]1Cc2ccccc2CN1 | {
"ESOL (logS)": -3.0544519999999995,
"LogP": -0.09830000000000022,
"Molecular Weight": 234.255,
"QED": 0.6822397670093905
} | C12H14N2O3 | ['[4*]CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1Cc2ccccc2CN1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1Cc2ccccc2CN1', ['6', '13']]] |
O=c1cc(-c2ccccc2Cl)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12 | {
"ESOL (logS)": -12.401947400000008,
"LogP": 5.509300000000007,
"Molecular Weight": 455.9820000000004,
"QED": 0.43088095057815506
} | C26H30ClNO4 | ['[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1ccccc1Cl', '[3*]O[3*]', '[4*]CCCCCC[4*]', '[5*]N1CCC(O)CC1'] | [['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['3', '16']], ['[4*]CCCCCC[4*]', '[5*]N1CCC(O)CC1', ['4', '5']], ['[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CN(CC1CCC1)[C@H](C[NH3+])c1cccc(C2CC2)c1 | {
"ESOL (logS)": -7.3810924,
"LogP": 2.578900000000001,
"Molecular Weight": 259.417,
"QED": 0.8361351304064523
} | C17H27N2+ | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCC1', '[4*][C@@H]([8*])C[NH3+]', '[16*]c1cccc([16*])c1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*][C@@H]([8*])C[NH3+]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*][C@@H]([8*])C[NH3+]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[15*]C1CC1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
CC(Sc1nncs1)C(=O)NCC#Cc1ccccc1 | {
"ESOL (logS)": -5.6627124,
"LogP": 2.1866000000000003,
"Molecular Weight": 303.412,
"QED": 0.6946900917915411
} | C14H13N3OS2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N[5*]', '[4*]CC#Cc1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccccc1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
CCN(CC)CCCCCCOc1c(-c2ccc(OCC=C(C)C)cc2)oc2cc(OCC=C(C)C)cc(O)c2c1=O | {
"ESOL (logS)": -20.600182400000005,
"LogP": 8.136600000000007,
"Molecular Weight": 577.7620000000004,
"QED": 0.12808667075957175
} | C35H47NO6 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCCCC[4*]', '[3*]O[3*]', '[14*]c1oc2cc([16*])cc(O)c2c(=O)c1[16*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)C', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)C'] | [['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1oc2cc([16*])cc(O)c2c(=O)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1oc2cc([16*])cc(O)c2c(=O)c1[16*]', ['3', '16']]... |
O=C(NC1CCN(C(=O)c2cc3ccccc3o2)CC1)c1ccccc1 | {
"ESOL (logS)": -6.140554400000001,
"LogP": 3.4674000000000023,
"Molecular Weight": 348.4020000000001,
"QED": 0.7882684222466567
} | C21H20N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cn1 | {
"ESOL (logS)": -5.492600000000001,
"LogP": 1.9142199999999998,
"Molecular Weight": 314.2970000000001,
"QED": 0.8675932853258184
} | C16H14N2O5 | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[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*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']]] |
CC(Cc1ccccc1)C(=O)N(C)c1ccccc1S(C)(=O)=O | {
"ESOL (logS)": -7.243880400000001,
"LogP": 2.931700000000001,
"Molecular Weight": 331.437,
"QED": 0.8463009118807562
} | C18H21NO3S | ['[1*]C(=O)C(C)C[8*]', '[16*]c1ccccc1', '[5*]N([5*])C', '[16*]c1ccccc1S(C)(=O)=O'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']], ['[1*]C(=O)C(C)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C#N)ccc1OC(=O)C1CCOc2ccccc21 | {
"ESOL (logS)": -4.9777884000000014,
"LogP": 3.338400000000002,
"Molecular Weight": 293.322,
"QED": 0.6291456972745346
} | C18H15NO3 | ['[16*]c1ccc(C#N)cc1C', '[3*]O[3*]', '[1*]C(=O)C1CCOc2ccccc21'] | [['[1*]C(=O)C1CCOc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1C', ['3', '16']]] |
COc1ccnc(NCc2ccc(NC(=O)C3CC3)cc2)n1 | {
"ESOL (logS)": -7.2085992,
"LogP": 2.4458,
"Molecular Weight": 298.34600000000006,
"QED": 0.8563807547630428
} | C16H18N4O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1'... |
Cc1cccc(N2C(=O)CC(SC(=Nc3ccccc3)Nc3ccccc3)C2=O)c1 | {
"ESOL (logS)": -8.296961200000002,
"LogP": 5.159920000000004,
"Molecular Weight": 415.5180000000001,
"QED": 0.36320416018511764
} | C24H21N3O2S | ['[16*]c1cccc(C)c1', '[10*]N1C(=O)CC([15*])C1=O', '[5*]NC(=Nc1ccccc1)S[11*]', '[16*]c1ccccc1'] | [['[5*]NC(=Nc1ccccc1)S[11*]', '[16*]c1ccccc1', ['5', '16']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1cccc(C)c1', ['10', '16']], ['[5*]NC(=Nc1ccccc1)S[11*]', '[10*]N1C(=O)CC([15*])C1=O', ['11', '15']]] |
Cc1cccc(C(=O)NC(C(=O)NC(C)c2ccncc2)C(C)C)c1 | {
"ESOL (logS)": -7.9582684000000015,
"LogP": 3.0218200000000017,
"Molecular Weight": 339.4390000000001,
"QED": 0.8496723027041977
} | C20H25N3O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 | {
"ESOL (logS)": -7.114461600000002,
"LogP": 2.2098000000000004,
"Molecular Weight": 426.4980000000003,
"QED": 0.6740645224518416
} | C21H22N4O4S | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
COc1ccc(C2=C[C@@H]([C@@H]3NN[C@@H](SCC(=O)Nc4c(C)cccc4C)N3N)N=N2)cc1 | {
"ESOL (logS)": -8.7081836,
"LogP": 2.75244,
"Molecular Weight": 453.5720000000002,
"QED": 0.47645233113592206
} | C22H27N7O2S | ['[3*]OC', '[13*][C@@H]1NN[C@@H]([C@@H]2C=C(c3ccc([16*])cc3)N=N2)N1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@@H]1NN[C@@H]([C@@H]2C=C(c3ccc([16*])cc3)N=N2)N1N', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[11*]S[11*]', '[13*][C@@H]1NN[C@@H]([C@@H]2C=C(c3ccc([16*])cc3)N=N2)N1N', ['11', '13']]] |
c1ccc2nc(-c3nc4ccccc4[nH]3)c(NCCCN3CCOCC3)nc2c1 | {
"ESOL (logS)": -8.244144000000002,
"LogP": 3.3073000000000015,
"Molecular Weight": 388.47500000000025,
"QED": 0.4935586299607763
} | C22H24N6O | ['[14*]c1nc2ccccc2nc1[14*]', '[14*]c1nc2ccccc2[nH]1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[14*]c1nc2ccccc2nc1[14*]', '[14*]c1nc2ccccc2[nH]1', ['14', '14']]] |
Nc1cc(-c2ccccc2)nn1-c1nsc2ccccc12 | {
"ESOL (logS)": -5.087331400000002,
"LogP": 3.731200000000002,
"Molecular Weight": 292.367,
"QED": 0.6121689980103023
} | C16H12N4S | ['[9*]n1nc([14*])cc1N', '[16*]c1ccccc1', '[14*]c1nsc2ccccc12'] | [['[9*]n1nc([14*])cc1N', '[14*]c1nsc2ccccc12', ['9', '14']], ['[9*]n1nc([14*])cc1N', '[16*]c1ccccc1', ['14', '16']]] |
N#Cc1ccc2[nH]c(-c3ccncc3)nc2c1 | {
"ESOL (logS)": -3.2543024000000003,
"LogP": 2.49658,
"Molecular Weight": 220.235,
"QED": 0.6847421906945633
} | C13H8N4 | ['[14*]c1nc2cc(C#N)ccc2[nH]1', '[16*]c1ccncc1'] | [['[14*]c1nc2cc(C#N)ccc2[nH]1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(CCc1ccc(-c2ccc(O)cc2)cc1)NC1=C(C(=O)O)CC(c2cccnc2F)CC1 | {
"ESOL (logS)": -10.530686000000003,
"LogP": 4.948500000000003,
"Molecular Weight": 460.5050000000003,
"QED": 0.433502944876608
} | C27H25FN2O4 | ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(O)cc1', '[5*]NC1=C(C(=O)O)CC([15*])CC1', '[16*]c1cccnc1F'] | [['[1*]C(=O)CC[8*]', '[5*]NC1=C(C(=O)O)CC([15*])CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]NC1=C(C(=O)O)CC([15*])CC1', '[16*]c1cccnc1F', ['15', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(O)cc1', ['16', '16']]] |
c1cncc(-c2cc(N3CCCCC3)nc(-c3cccnc3)n2)c1 | {
"ESOL (logS)": -5.960122200000001,
"LogP": 3.590900000000002,
"Molecular Weight": 317.39599999999996,
"QED": 0.7386640815040721
} | C19H19N5 | ['[16*]c1cccnc1', '[14*]c1cc([14*])nc([14*])n1', '[5*]N1CCCCC1', '[16*]c1cccnc1'] | [['[5*]N1CCCCC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cccnc1', ['14', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
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