smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)c(Cl)cc3n(O)c21 | {
"ESOL (logS)": -3.801206800000001,
"LogP": 3.451100000000001,
"Molecular Weight": 352.09900000000005,
"QED": 0.63075372424613
} | C12H6Cl2F3N3O2 | ['[14*]c1nn(C)c2c1c(=O)c1cc(Cl)c(Cl)cc1n2O', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1nn(C)c2c1c(=O)c1cc(Cl)c(Cl)cc1n2O', ['8', '14']]] |
CN(Cc1nccn1C(F)F)C(=O)Cc1c(F)cccc1F | {
"ESOL (logS)": -7.033899,
"LogP": 2.757500000000001,
"Molecular Weight": 315.2699999999999,
"QED": 0.7958688002863988
} | C14H13F4N3O | ['[5*]N([5*])C', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
Cc1ccccc1C(=O)N(NC(=O)c1cccc(F)c1)C(C)(C)C | {
"ESOL (logS)": -5.501486000000003,
"LogP": 3.719820000000003,
"Molecular Weight": 328.3870000000001,
"QED": 0.8542949845658613
} | C19H21FN2O2 | ['[16*]c1ccccc1C', '[6*]C(=O)NN(C([6*])=O)C(C)(C)C', '[16*]c1cccc(F)c1'] | [['[6*]C(=O)NN(C([6*])=O)C(C)(C)C', '[16*]c1ccccc1C', ['6', '16']], ['[6*]C(=O)NN(C([6*])=O)C(C)(C)C', '[16*]c1cccc(F)c1', ['6', '16']]] |
CN1CCN(Nc2ccnc3cc4ccccc4cc23)CC1 | {
"ESOL (logS)": -4.669042200000002,
"LogP": 2.962300000000001,
"Molecular Weight": 292.3860000000001,
"QED": 0.7358908664464684
} | C18H20N4 | ['CN1CCN(Nc2ccnc3cc4ccccc4cc23)CC1'] | [] |
COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(C)c2C1=O | {
"ESOL (logS)": -7.317951200000003,
"LogP": 3.9579400000000033,
"Molecular Weight": 390.3950000000002,
"QED": 0.6814268272814304
} | C22H18N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1occc1C', '[10*]N1C(=O)c2cccc(C)c2C1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']], ['[10*]N1C(=O)c2cccc(C)c2C1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
Cc1nc(C[C@@H]2CCC[NH+](Cc3ccn(Cc4ccccc4)c3)C2)no1 | {
"ESOL (logS)": -7.5563534,
"LogP": 2.2654199999999998,
"Molecular Weight": 351.47400000000005,
"QED": 0.7410814342916502
} | C21H27N4O+ | ['[14*]c1noc(C)n1', '[8*]C[8*]', '[5*][NH+]1CCC[C@@H]([15*])C1', '[4*]C[8*]', '[9*]n1ccc([16*])c1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*][NH+]1CCC[C@@H]([15*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccc([16*])c1', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[8*]C[8*]', '[5*][NH+]1CCC[C@@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[9*]n1ccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)NC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O | {
"ESOL (logS)": -5.7170732,
"LogP": 1.3896,
"Molecular Weight": 435.7460000000001,
"QED": 0.7426265811132053
} | C15H13ClF3N5O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc(N(C)n2cc([16*])c(=O)[nH]c2=O)c(Cl)c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cnc(N(C)n2cc([16*])c(=O)[nH]c2=O)c(Cl)c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cnc(N(C)n2cc([16*])c(=O)[nH]c2=O)c(Cl)c1',... |
COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1 | {
"ESOL (logS)": -8.662122400000005,
"LogP": 4.341080000000004,
"Molecular Weight": 448.9100000000002,
"QED": 0.5769992312112869
} | C24H21ClN4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[7*]=Cc1nc(C#N)c([14*])o1', '[7*]=Cc1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[7*]=Cc1nc(C#N)c([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1nc(C#N)c([14*])o1', '[7*]=Cc1ccccc1Cl', ['7', '7']]] |
Cc1cc(=O)c(C#N)cn1-c1ccccc1Br | {
"ESOL (logS)": -3.926081400000001,
"LogP": 2.780100000000001,
"Molecular Weight": 289.132,
"QED": 0.8100081648030979
} | C13H9BrN2O | ['[9*]n1cc(C#N)c(=O)cc1C', '[16*]c1ccccc1Br'] | [['[9*]n1cc(C#N)c(=O)cc1C', '[16*]c1ccccc1Br', ['9', '16']]] |
CCCC(c1ccccn1)N(C)C(=O)CCn1cccn1 | {
"ESOL (logS)": -8.2123898,
"LogP": 2.668000000000001,
"Molecular Weight": 286.37899999999996,
"QED": 0.7860005923186529
} | C16H22N4O | ['[4*]C([8*])CCC', '[14*]c1ccccn1', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])CCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C([8*])CCC', '[14*]c1ccccn1', ['8', '14']]] |
O=C(O)CCNC(=O)C1CCCCN(C(=O)CCC2CCNCC2)C1 | {
"ESOL (logS)": -7.3705246,
"LogP": 0.9858000000000005,
"Molecular Weight": 353.46300000000014,
"QED": 0.6337877761876469
} | C18H31N3O4 | ['[4*]CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCCC([15*])C1', '[1*]C(=O)CC[8*]', '[15*]C1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1CCCCC([15*])C1', ['1', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC([15*])C1', ['6', '15']], ['[1*]C(=O)CC[8*]', '[15*]C1CCNCC1', ['8', '15']]] |
COc1cc(CNC(=O)c2ccc(C)cc2C)cc(OC)c1OC | {
"ESOL (logS)": -8.045576400000002,
"LogP": 3.259240000000002,
"Molecular Weight": 329.39600000000013,
"QED": 0.8836497733742175
} | C19H23NO4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '... |
Cc1nc2cc(-c3cc(Cl)c(C#N)cn3)ccc2n1C | {
"ESOL (logS)": -4.254294800000001,
"LogP": 3.4688000000000025,
"Molecular Weight": 282.734,
"QED": 0.6865735905773946
} | C15H11ClN4 | ['[16*]c1ccc2c(c1)nc(C)n2C', '[14*]c1cc(Cl)c(C#N)cn1'] | [['[14*]c1cc(Cl)c(C#N)cn1', '[16*]c1ccc2c(c1)nc(C)n2C', ['14', '16']]] |
O=C(Oc1ccc(C(=S)N2CCC(O)CC2)cc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.386019400000001,
"LogP": 3.6914000000000025,
"Molecular Weight": 375.87699999999995,
"QED": 0.5034069874023616
} | C19H18ClNO3S | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc(C(=S)N2CCC(O)CC2)cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C(=S)N2CCC(O)CC2)cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
Cc1[nH]nc2c1NC(c1cccc(Oc3ccccc3)c1)NC2=O | {
"ESOL (logS)": -5.703830000000001,
"LogP": 3.3645200000000006,
"Molecular Weight": 320.35200000000003,
"QED": 0.6911743062098583
} | C18H16N4O2 | ['[13*]C1NC(=O)c2n[nH]c(C)c2N1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[13*]C1NC(=O)c2n[nH]c(C)c2N1', '[16*]c1cccc([16*])c1', ['13', '16']]] |
O=S(Cc1ccc(-n2cccn2)cc1)c1ccc(Cl)cn1 | {
"ESOL (logS)": -6.540321200000002,
"LogP": 3.228500000000002,
"Molecular Weight": 317.80100000000004,
"QED": 0.7419720566444756
} | C15H12ClN3OS | ['[8*]CS(=O)c1ccc(Cl)cn1', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[8*]CS(=O)c1ccc(Cl)cn1', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cccc(C)c1NC(=O)C1(C)c2cccc[n+]2CC(=O)N1Cc1cccs1.[I-] | {
"ESOL (logS)": -6.191523200000001,
"LogP": 0.55274,
"Molecular Weight": 533.4350000000002,
"QED": 0.39389794377591847
} | C23H24IN3O2S | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C1(C)c2cccc[n+]2CC(=O)N1[10*]', '[8*]C[8*]', '[14*]c1cccs1', '[I-]'] | [['[1*]C(=O)C1(C)c2cccc[n+]2CC(=O)N1[10*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[8*]C[8*]', '[1*]C(=O)C1(C)c2cccc[n+]2CC(=O)N1[10*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
NC(=O)c1cc(O)c(C(=O)N2CCC3(CCC3)C2)c(Cl)c1 | {
"ESOL (logS)": -4.265583999999999,
"LogP": 2.1607000000000003,
"Molecular Weight": 308.7649999999999,
"QED": 0.8778413962375956
} | C15H17ClN2O3 | ['[6*]C(N)=O', '[16*]c1cc(O)c([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCC2(CCC2)C1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCC2)C1', ['1', '5']], ['[6*]C(N)=O', '[16*]c1cc(O)c([16*])c(Cl)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)c([16*])c(Cl)c1', ['6', '16']]] |
CC(=O)Nc1nnc(SCC(=O)N(C)C)s1 | {
"ESOL (logS)": -4.3785168,
"LogP": 0.6767999999999998,
"Molecular Weight": 260.344,
"QED": 0.6361186751848604
} | C8H12N4O2S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C(O)c1c(=O)c2cc(F)c(N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2n2c1sc1ccccc12 | {
"ESOL (logS)": -8.331550000000004,
"LogP": 5.646100000000004,
"Molecular Weight": 522.9850000000001,
"QED": 0.32001305689712484
} | C27H20ClFN2O4S | ['[6*]C(=O)O', '[16*]c1cc2c(cc1F)c(=O)c([16*])c1sc3ccccc3n12', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCC([15*])(O)CC1', '[16*]c1cc2c(cc1F)c(=O)c([16*])c1sc3ccccc3n12', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cc2c(cc1F)c(=O)c([16*])c1sc3ccccc3n12', ['6', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
CO[C@H](C)c1nc(C)c([C@H](C)C[NH3+])c(C)n1 | {
"ESOL (logS)": -4.6489648,
"LogP": 1.1462400000000001,
"Molecular Weight": 224.328,
"QED": 0.8340445748135552
} | C12H22N3O+ | ['[3*]OC', '[4*][C@@H]([8*])C', '[14*]c1nc(C)c([16*])c(C)n1', '[8*][C@H](C)C[NH3+]'] | [['[3*]OC', '[4*][C@@H]([8*])C', ['3', '4']], ['[4*][C@@H]([8*])C', '[14*]c1nc(C)c([16*])c(C)n1', ['8', '14']], ['[8*][C@H](C)C[NH3+]', '[14*]c1nc(C)c([16*])c(C)n1', ['8', '16']]] |
Nc1nc2c(cc1C(=O)n1cnc3ccccc31)CCC2 | {
"ESOL (logS)": -3.289694000000001,
"LogP": 2.1906999999999996,
"Molecular Weight": 278.31500000000005,
"QED": 0.7401516909901583
} | C16H14N4O | ['[16*]c1cc2c(nc1N)CCC2', '[6*]C(=O)n1cnc2ccccc21'] | [['[6*]C(=O)n1cnc2ccccc21', '[16*]c1cc2c(nc1N)CCC2', ['6', '16']]] |
CC(=O)Nc1ccc(C)c(NC(=O)NC(C)CCc2cccn2C)c1 | {
"ESOL (logS)": -8.171020200000001,
"LogP": 3.434720000000002,
"Molecular Weight": 342.44300000000004,
"QED": 0.7521194144204142
} | C19H26N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)CC[8*]', '[14*]c1cccn1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]C(C)CC[8*]', '[14*]c1cccn1C',... |
N#CCCN(CC1CC1)C(=O)C(O)c1ccc(Br)cc1 | {
"ESOL (logS)": -7.7666568,
"LogP": 2.634780000000001,
"Molecular Weight": 337.217,
"QED": 0.8679022103666653
} | C15H17BrN2O2 | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C(=O)C([8*])O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C([8*])O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)C([8*])O', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COc1ccccc1NC(=O)CCC(O)c1ccc(C)cc1 | {
"ESOL (logS)": -7.9833236,
"LogP": 3.4559200000000017,
"Molecular Weight": 299.37,
"QED": 0.8585481365035305
} | C18H21NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCC([8*])O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)CCC([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#N)cc1 | {
"ESOL (logS)": -9.659617600000002,
"LogP": 4.468780000000003,
"Molecular Weight": 509.40100000000024,
"QED": 0.4103881678382408
} | C24H22Cl2N8O | ['[8*]CC', '[9*]n1nc([14*])c([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1nnnn1C', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])c1[14*]', ['6', '14']], ['[4*]C([8*])(C)C', '[14*]c1nnnn1C', ['8', '14']], ['[8*]CC', '[9*]n1nc([14*])c([16*])c1[14*]', ['8', '16']], ['[9*]n1nc([14*])c([16*])c1[14*]', '[16*]c1ccc(Cl)cc1... |
C#CCNC(=O)CNC(=O)c1ccoc1C | {
"ESOL (logS)": -3.8777622,
"LogP": 0.06721999999999984,
"Molecular Weight": 220.22799999999998,
"QED": 0.7050952580353876
} | C11H12N2O3 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
CCCCCCOc1ccc(C(=O)CCN(C)C)cc1Br | {
"ESOL (logS)": -12.112922800000002,
"LogP": 4.542600000000004,
"Molecular Weight": 356.304,
"QED": 0.455257815196753
} | C17H26BrNO2 | ['[4*]CCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', '[4*]CCC([6*])=O', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*]CCC([6*])=O', '[5*]N(C)C', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1ccc([16*])c(Br)c1', ['6', '16']]] |
COCc1ccc(C(=O)NCc2ccc(NC(=O)NC(C)C)cc2)o1 | {
"ESOL (logS)": -8.5175908,
"LogP": 2.8859000000000012,
"Molecular Weight": 345.39900000000006,
"QED": 0.719272758526337
} | C18H23N3O4 | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[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*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', ... |
CCN(CC)C(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 | {
"ESOL (logS)": -8.749552000000001,
"LogP": 2.4593,
"Molecular Weight": 415.51500000000016,
"QED": 0.7261363902035743
} | C21H25N3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2', ['5', '12']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1 | {
"ESOL (logS)": -6.0841914,
"LogP": 1.5957199999999998,
"Molecular Weight": 333.369,
"QED": 0.4894794180741068
} | C15H15N3O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc(=O)[nH]1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(=O)[nH]1', ['11', '14']]] |
CCc1nn(C)cc1NC(=O)CCCc1nc(C(C)(C)C)no1 | {
"ESOL (logS)": -7.4517078,
"LogP": 2.6244000000000005,
"Molecular Weight": 319.409,
"QED": 0.8842566856127532
} | C16H25N5O2 | ['[8*]CC', '[14*]c1nn(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn(C)cc1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
COc1ccc(N2CCN(C/C(=C\c3ccccc3)C(=O)NCC(=O)O)CC2)cc1 | {
"ESOL (logS)": -9.1608212,
"LogP": 2.1015999999999995,
"Molecular Weight": 409.4860000000002,
"QED": 0.6501445057368859
} | C23H27N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C(=[7*])C[4*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C(=O)C(=[7*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C(=[7*])C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C(=[7*])C[4*]', '[7*]=Cc1ccccc1', ['7', '... |
CSCCC(N/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)C(=O)O | {
"ESOL (logS)": -7.476216000000001,
"LogP": 1.0883,
"Molecular Weight": 381.3850000000001,
"QED": 0.47817416473351926
} | C16H16FN3O5S | ['[11*]SC', '[4*]CCC([4*])C(=O)O', '[5*]N/C=C1\\C(=O)NC(=O)N([10*])C1=O', '[16*]c1ccc(F)cc1'] | [['[4*]CCC([4*])C(=O)O', '[5*]N/C=C1\\C(=O)NC(=O)N([10*])C1=O', ['4', '5']], ['[4*]CCC([4*])C(=O)O', '[11*]SC', ['4', '11']], ['[5*]N/C=C1\\C(=O)NC(=O)N([10*])C1=O', '[16*]c1ccc(F)cc1', ['10', '16']]] |
CCCn1nccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1CC | {
"ESOL (logS)": -7.6153032000000005,
"LogP": 2.9469200000000013,
"Molecular Weight": 302.37800000000004,
"QED": 0.8050750135261379
} | C16H22N4O2 | ['[8*]CCC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', '[6*]C(C)=O', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '16']], ['[8*]CCC', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]CC', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['8', '1... |
O=C(NC1CC1)c1ccc(CN([C@@H]2CCC(F)(F)CNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -9.900573600000001,
"LogP": 3.3370000000000015,
"Molecular Weight": 511.9780000000002,
"QED": 0.5957650340676091
} | C23H24ClF2N3O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[15*][C@@H]1CCC(F)(F)CNC1=O', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCC(F)(F)CNC1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['... |
CC(Sc1ccc2ccccc2n1)C(=O)Nc1ccnn1C(C)C | {
"ESOL (logS)": -7.857647400000001,
"LogP": 4.131500000000002,
"Molecular Weight": 340.45200000000006,
"QED": 0.7094925783798777
} | C18H20N4OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ccc2ccccc2n1', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[11*]S[11*]', '[14*]c1ccc2ccccc2n1', ['11', '14']]] |
CC(Cc1ccccn1)NC1c2ccccc2Oc2ccccc21 | {
"ESOL (logS)": -7.331129800000002,
"LogP": 4.497500000000004,
"Molecular Weight": 316.404,
"QED": 0.7694233575047933
} | C21H20N2O | ['[4*]C(C)C[8*]', '[14*]c1ccccn1', '[5*]NC1c2ccccc2Oc2ccccc21'] | [['[4*]C(C)C[8*]', '[5*]NC1c2ccccc2Oc2ccccc21', ['4', '5']], ['[4*]C(C)C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC(C)(C#N)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 | {
"ESOL (logS)": -5.553594200000001,
"LogP": 2.6730800000000006,
"Molecular Weight": 323.7990000000001,
"QED": 0.8589078318431302
} | C16H19ClFN3O | ['[1*]C(=O)C(C)(C)C#N', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C(=O)C(C)(C)C#N', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)sn1 | {
"ESOL (logS)": -9.2018634,
"LogP": 4.329500000000003,
"Molecular Weight": 428.432,
"QED": 0.7150986517738883
} | C19H19F3N2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[6*]C(=O)O', '[14*]c1cc([14*])sn1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])sn1', ['6', '14']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[... |
CC(C#CCN1CCCC1)N1CCNC1=O | {
"ESOL (logS)": -2.8086437999999996,
"LogP": 0.4992999999999997,
"Molecular Weight": 221.30399999999997,
"QED": 0.6892224728206601
} | C12H19N3O | ['[4*]CC#CC([8*])C', '[5*]N1CCCC1', '[10*]N1CCNC1=O'] | [['[4*]CC#CC([8*])C', '[5*]N1CCCC1', ['4', '5']], ['[4*]CC#CC([8*])C', '[10*]N1CCNC1=O', ['8', '10']]] |
CCC(C)(NC(=O)CSc1nc(C)cc(C)n1)C(=O)OC | {
"ESOL (logS)": -6.7840906,
"LogP": 1.6434399999999998,
"Molecular Weight": 311.40700000000004,
"QED": 0.48854634261457186
} | C14H21N3O3S | ['[1*]C(=O)C([4*])(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', '[3*]OC'] | [['[1*]C(=O)C([4*])(C)CC', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
COC(=O)COc1cccc(OCCNCC(O)COc2ccccc2F)c1.Cl | {
"ESOL (logS)": -12.181994399999999,
"LogP": 2.2076,
"Molecular Weight": 429.8720000000001,
"QED": 0.3948941360784439
} | C20H25ClFNO6 | ['[3*]OC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', 'Cl'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16'... |
Cc1cc(Cl)ccc1OC(C)C(=O)NCC1CCOC1 | {
"ESOL (logS)": -6.740353000000001,
"LogP": 2.5684200000000006,
"Molecular Weight": 297.7820000000001,
"QED": 0.9084894934388426
} | C15H20ClNO3 | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
Cc1noc(C)c1C(C)NC(=O)NCC(O)Cc1ccccc1 | {
"ESOL (logS)": -7.206613,
"LogP": 2.2552400000000006,
"Molecular Weight": 317.389,
"QED": 0.7623935918216905
} | C17H23N3O3 | ['[16*]c1c(C)noc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(O)C[8*]', '[16*]c1ccccc1'] | [['[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*]CC(O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']], ['[4*]CC(O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(Br)Br)[nH]c2-c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -11.437830600000002,
"LogP": 5.243300000000004,
"Molecular Weight": 566.2180000000001,
"QED": 0.3960369947181228
} | C19H16Br2F2N2O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc(S(=O)(=O)C(F)(F)C(Br)Br)[nH]c1[14*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nc(S(=O)(=O)C(F)(F)C(Br)Br)[nH]c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc(S(=O)(=O)C(F)(F)C(Br)Br)[nH]c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCN(CC)C(=O)/C=C/c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ncccc1-3 | {
"ESOL (logS)": -7.063395800000001,
"LogP": 3.6061000000000014,
"Molecular Weight": 374.4440000000001,
"QED": 0.6850249536220322
} | C22H22N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ncccc1-3'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ncccc1-3', ['7', '7']]] |
O=C(CC1CCCCC1)N1CCC(S(=O)(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -6.924546200000002,
"LogP": 3.421700000000002,
"Molecular Weight": 349.4960000000001,
"QED": 0.836762800637547
} | C19H27NO3S | ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', '[5*]N1CCC(S(=O)(=O)c2ccccc2)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(S(=O)(=O)c2ccccc2)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CCN1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)ncn2)CC1 | {
"ESOL (logS)": -7.039166400000002,
"LogP": 2.880600000000001,
"Molecular Weight": 367.48200000000014,
"QED": 0.7433722815596996
} | C18H21N7S | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[16*]c1ccncc1'] | [['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccncc1', ['14', '16']]] |
CN(C)C(S)=Nc1cccc(-c2nnc(S)o2)c1 | {
"ESOL (logS)": -4.1739896000000005,
"LogP": 2.5042,
"Molecular Weight": 280.37800000000004,
"QED": 0.5040288533237371
} | C11H12N4OS2 | ['[16*]c1cccc(N=C(S)N(C)C)c1', '[14*]c1nnc(S)o1'] | [['[14*]c1nnc(S)o1', '[16*]c1cccc(N=C(S)N(C)C)c1', ['14', '16']]] |
COc1cccc(-c2noc(CNc3cccc(C(N)=O)c3C)n2)c1 | {
"ESOL (logS)": -7.591586,
"LogP": 2.7646200000000007,
"Molecular Weight": 338.3670000000001,
"QED": 0.7161357265286753
} | C18H18N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCOC(=O)N1CCC(Nc2nncc(-c3cc(C)oc3C)n2)CC1 | {
"ESOL (logS)": -6.165679800000001,
"LogP": 2.7812400000000013,
"Molecular Weight": 345.4030000000002,
"QED": 0.9103241303602898
} | C17H23N5O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1cnnc([14*])n1', '[16*]c1cc(C)oc1C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1cnnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[14*]c1cnnc([14*])n1', '[16*]c1cc(C)oc1C', ['14', '16']]] |
COc1ccccc1S(=O)(=O)Oc1ccccc1C#N | {
"ESOL (logS)": -5.7345198,
"LogP": 2.3345800000000008,
"Molecular Weight": 289.312,
"QED": 0.8073210484062251
} | C14H11NO4S | ['[3*]OC', '[3*]OS(=O)(=O)c1ccccc1[16*]', '[16*]c1ccccc1C#N'] | [['[3*]OC', '[3*]OS(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)c1ccccc1[16*]', '[16*]c1ccccc1C#N', ['3', '16']]] |
C#CC(N)CC(F)(F)CN | {
"ESOL (logS)": -2.6710971999999997,
"LogP": -0.06900000000000006,
"Molecular Weight": 148.156,
"QED": 0.5503437645158227
} | C6H10F2N2 | ['C#CC(N)CC(F)(F)CN'] | [] |
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO | {
"ESOL (logS)": -7.222287200000002,
"LogP": 2.7546200000000014,
"Molecular Weight": 486.5930000000002,
"QED": 0.5756246367823128
} | C28H26N2O4S | ['[12*]S(=O)(=O)c1ccccc1C', '[5*]N1CC(=O)N2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', '[16*]c1ccc(C#Cc2ccccc2)cc1', '[8*]CO'] | [['[5*]N1CC(=O)N2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']], ['[8*]CO', '[5*]N1CC(=O)N2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', ['8', '13']], ['[5*]N1CC(=O)N2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', '[16*]c1ccc(C#Cc2ccccc2)cc1', ['15', '16']]] |
CCc1nc(SCC(=O)c2ccc(O)cc2O)n[nH]1 | {
"ESOL (logS)": -5.7823692,
"LogP": 1.7532999999999999,
"Molecular Weight": 279.32099999999997,
"QED": 0.5694085739557314
} | C12H13N3O3S | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(O)cc1O'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(O)cc1O', ['6', '16']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
CNC(=O)c1sccc1S(=O)(=O)NC1CCCCC1 | {
"ESOL (logS)": -5.361791200000001,
"LogP": 1.7187000000000001,
"Molecular Weight": 302.42100000000016,
"QED": 0.8889623510671855
} | C12H18N2O3S2 | ['[5*]NC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
Cc1sc(=O)n(CCC(=O)Nc2nccn(C)c2=O)c1C | {
"ESOL (logS)": -4.5928088,
"LogP": 0.6491399999999998,
"Molecular Weight": 308.3630000000001,
"QED": 0.8982728833668252
} | C13H16N4O3S | ['[9*]n1c(C)c(C)sc1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1nccn(C)c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccn(C)c1=O', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']]] |
COc1ccc(NC(=O)N2CCC3(CC2)CN(C(C)=O)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 | {
"ESOL (logS)": -7.623140200000002,
"LogP": 3.646300000000002,
"Molecular Weight": 492.5760000000002,
"QED": 0.5155223286064254
} | C27H32N4O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)c1[nH]c3cc([16*])ccc3c12', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)c1[nH]c3cc([16*])ccc3c12', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)c1[nH]c3cc([16*])ccc3c12', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)... |
Cn1ccnc1C(NC(=O)Cc1ccccc1F)c1cccc(F)c1 | {
"ESOL (logS)": -7.374796200000001,
"LogP": 3.146600000000001,
"Molecular Weight": 341.36100000000005,
"QED": 0.7749054308657136
} | C19H17F2N3O | ['[14*]c1nccn1C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1F', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC(C)c1cc(C(=O)NC2CCC(C(=O)N3CCSCC3)CC2)on1 | {
"ESOL (logS)": -6.347153800000001,
"LogP": 2.662000000000001,
"Molecular Weight": 365.49900000000014,
"QED": 0.8877183826427508
} | C18H27N3O3S | ['[8*]C(C)C', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCSCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCSCC1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']]] |
Cc1ccc(N(C(=O)c2ccc(Cl)cc2)C2CC(C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1 | {
"ESOL (logS)": -11.353187000000005,
"LogP": 8.437340000000004,
"Molecular Weight": 543.4940000000003,
"QED": 0.2592392882913393
} | C32H28Cl2N2O2 | ['[16*]c1ccc(C)cc1', '[5*]N([5*])C1CC(C)N([5*])c2ccc(C)cc21', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C1CC(C)N([5*])c2ccc(C)cc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C1CC(C)N([5*])c2ccc(C)cc21', ['1', '5']], ['[5*]N([5*])C1CC(C)N([5*])c2ccc(C)cc21', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '... |
O=S(=O)(NC1CCN(c2cccc(F)c2)CC1)c1cccnc1 | {
"ESOL (logS)": -5.915344800000001,
"LogP": 2.168,
"Molecular Weight": 335.40400000000005,
"QED": 0.9300781250131915
} | C16H18FN3O2S | ['[12*]S(=O)(=O)c1cccnc1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc(F)c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
Cc1nn(C)c(C)c1C(=O)Nc1cccc2cn[nH]c12 | {
"ESOL (logS)": -3.957999799999999,
"LogP": 2.1655399999999996,
"Molecular Weight": 269.308,
"QED": 0.7482308494448601
} | C14H15N5O | ['[16*]c1c(C)nn(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2cn[nH]c12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C', ['6', '16']]] |
CC(C)C(=O)NCC1(Sc2ccccc2)CCOCC1 | {
"ESOL (logS)": -7.048341400000002,
"LogP": 3.100100000000001,
"Molecular Weight": 293.4320000000001,
"QED": 0.9063366135283613
} | C16H23NO2S | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCOCC1', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
O=C(NCCN1CCOCC1)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] | {
"ESOL (logS)": -6.933695200000001,
"LogP": 0.3850000000000011,
"Molecular Weight": 365.34600000000006,
"QED": 0.41686280554324534
} | C15H19N5O6 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[N+](=O)[O-]', '[5*]N1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CC1', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[N+](=O)[O-]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[N+](=O)[O-]', ['6', '16']]] |
O=C(NC1CCCCC1O)c1ccc(CSc2ncccn2)o1 | {
"ESOL (logS)": -6.5881366,
"LogP": 2.3952,
"Molecular Weight": 333.41300000000007,
"QED": 0.6451036723453454
} | C16H19N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
CCCC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.410512200000001,
"LogP": 3.8328000000000024,
"Molecular Weight": 371.91100000000006,
"QED": 0.8039115542774783
} | C16H18ClNO3S2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[4*]CC([8*])S(=O)(=O)c1ccc(Cl)cc1', '[14*]c1cccs1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])S(=O)(=O)c1ccc(Cl)cc1', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])S(=O)(=O)c1ccc(Cl)cc1', '[14*]c1cccs1', ['8', '14']]] |
CC(C)c1nnc(COc2ccc(C(=O)c3ccccc3)cc2)o1 | {
"ESOL (logS)": -8.470546800000001,
"LogP": 4.003000000000003,
"Molecular Weight": 322.36400000000003,
"QED": 0.6417029622016551
} | C19H18N2O3 | ['[8*]C(C)C', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
Cc1ccc(C(=O)CCCC(=O)NCc2ccccc2)cc1 | {
"ESOL (logS)": -8.961953000000001,
"LogP": 3.6644200000000025,
"Molecular Weight": 295.382,
"QED": 0.7922650233402811
} | C19H21NO2 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)CCCC([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
c1ccc2sc(NCCCn3cccn3)nc2c1 | {
"ESOL (logS)": -6.63262,
"LogP": 2.995,
"Molecular Weight": 258.34999999999997,
"QED": 0.7153541122216295
} | C13H14N4S | ['[14*]c1nc2ccccc2s1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
Cc1ccc(S(=O)(=O)CC(=O)NCc2ccco2)cc1 | {
"ESOL (logS)": -6.0859484,
"LogP": 1.6781199999999998,
"Molecular Weight": 293.344,
"QED": 0.9096066071304698
} | C14H15NO4S | ['[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)Nc1ccccc1-n1cccc1 | {
"ESOL (logS)": -8.995830000000002,
"LogP": 2.5540000000000003,
"Molecular Weight": 477.5500000000001,
"QED": 0.4374825417565719
} | C23H23N7O3S | ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1cccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1cccc1', '[16*]c1ccccc1[16*]', ['9', '16']], ['[9*]n1nnc([14*])n1', '[12*]S(=O)(=O)c1ccc([16*])cc1',... |
C[C@H](NC(=S)NCc1ccccc1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -6.466207200000001,
"LogP": 3.2882000000000016,
"Molecular Weight": 310.42600000000004,
"QED": 0.6473468471459285
} | C17H18N4S | ['[4*][C@H]([8*])C', '[5*]NC(=S)N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1nc2ccccc2[nH]1'] | [['[4*][C@H]([8*])C', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N/N=C(\C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] | {
"ESOL (logS)": -9.224422400000002,
"LogP": 3.0242000000000004,
"Molecular Weight": 509.2220000000002,
"QED": 0.20486644282980881
} | C17H10Cl2N8O7 | ['[1*]C(=O)/C(=N\\N)C([8*])[N+](=O)[O-]', '[5*]N[5*]', '[16*]c1c(Cl)cc([N+](=O)[O-])cc1Cl', '[14*]c1cnc2ccc([N+](=O)[O-])cc2n1'] | [['[1*]C(=O)/C(=N\\N)C([8*])[N+](=O)[O-]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(Cl)cc([N+](=O)[O-])cc1Cl', ['5', '16']], ['[1*]C(=O)/C(=N\\N)C([8*])[N+](=O)[O-]', '[14*]c1cnc2ccc([N+](=O)[O-])cc2n1', ['8', '14']]] |
CCOC(=O)[C@@H](C)[NH+](C)C1C[C@H](C)O[C@H](C)C1 | {
"ESOL (logS)": -4.308482,
"LogP": 0.40870000000000095,
"Molecular Weight": 244.35499999999996,
"QED": 0.7281677157449886
} | C13H26NO3+ | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', '[5*][NH+]([5*])C', '[15*]C1C[C@@H](C)O[C@@H](C)C1'] | [['[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@H]([4*])C', '[5*][NH+]([5*])C', ['4', '5']], ['[5*][NH+]([5*])C', '[15*]C1C[C@@H](C)O[C@@H](C)C1', ['5', '15']]] |
CCOC12SN(c3ccc(NC(C)=O)cc3Cl)N=C1c1cc(C)ccc1OC2(OCC)c1ccc(Cl)cc1 | {
"ESOL (logS)": -12.544461400000007,
"LogP": 7.147420000000006,
"Molecular Weight": 572.5140000000004,
"QED": 0.3034768423671856
} | C28H27Cl2N3O4S | ['[4*]CC', '[3*]O[3*]', '[13*]C1([13*])Oc2ccc(C)cc2C2=NN(c3ccc([16*])cc3Cl)SC21[15*]', '[5*]N[5*]', '[1*]C(C)=O', '[3*]O[3*]', '[4*]CC', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[13*]C1([13*])Oc2ccc(C)cc2C2=NN(c3ccc([16*])cc3Cl)SC21[15*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[13*]C1([13*])Oc2ccc(C)cc2C2=NN(c3ccc([16*])cc3Cl)SC21[15*]', ['3', '13']], ['[5*]N[5*]', '[13*]C1(... |
Oc1nc(-c2cc(-c3ccon3)n(Cc3ncccc3F)n2)ncc1F | {
"ESOL (logS)": -5.9409963999999995,
"LogP": 2.4222,
"Molecular Weight": 356.29200000000003,
"QED": 0.5988379813889056
} | C16H10F2N6O2 | ['[14*]c1ncc(F)c(O)n1', '[9*]n1nc([14*])cc1[14*]', '[14*]c1ccon1', '[8*]C[8*]', '[14*]c1ncccc1F'] | [['[8*]C[8*]', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ncccc1F', ['8', '14']], ['[14*]c1ncc(F)c(O)n1', '[9*]n1nc([14*])cc1[14*]', ['14', '14']], ['[9*]n1nc([14*])cc1[14*]', '[14*]c1ccon1', ['14', '14']]] |
Cn1cnnc1CCNc1ncnc2scc(-c3ccccc3)c12 | {
"ESOL (logS)": -7.076910800000002,
"LogP": 3.141400000000001,
"Molecular Weight": 336.4240000000001,
"QED": 0.6062330673324429
} | C17H16N6S | ['[14*]c1nncn1C', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1ncnc2scc([16*])c12', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2scc([16*])c12', ['5', '14']], ['[4*]CC[8*]', '[14*]c1nncn1C', ['8', '14']], ['[14*]c1ncnc2scc([16*])c12', '[16*]c1ccccc1', ['16', '16']]] |
NC(=O)c1c(Cl)cccc1NC(=O)CCC1CCCO1 | {
"ESOL (logS)": -6.5219328,
"LogP": 2.3366,
"Molecular Weight": 296.7540000000001,
"QED": 0.8747494223770818
} | C14H17ClN2O3 | ['[6*]C(N)=O', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc(Cl)c1[16*]', ['6', '16']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 | {
"ESOL (logS)": -3.0208468,
"LogP": 1.3993,
"Molecular Weight": 315.3690000000001,
"QED": 0.8487630222740878
} | C18H21NO4 | ['[3*]OC', '[15*][C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5'] | [['[3*]OC', '[15*][C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5', ['3', '15']]] |
C#CCOC(=O)CCC(=O)Nc1cc(OC)nc(OC)n1 | {
"ESOL (logS)": -6.5553368,
"LogP": 0.38889999999999963,
"Molecular Weight": 293.27900000000005,
"QED": 0.5730110705667318
} | C13H15N3O5 | ['[4*]CC#C', '[3*]O[3*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']]] |
CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(N)ccc21 | {
"ESOL (logS)": -9.023843800000002,
"LogP": 4.410200000000003,
"Molecular Weight": 391.5190000000002,
"QED": 0.494983485108852
} | C23H29N5O | ['[8*]CCC(C)C', '[9*]n1c([14*])nc2cc(N)ccc21', '[8*]C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', '[8*]C(C)C'] | [['[8*]CCC(C)C', '[9*]n1c([14*])nc2cc(N)ccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[8*]C(C)C', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc(N)ccc21', ['8', '14']]] |
Cc1nc2c3ccccc3nc(O)n2n1 | {
"ESOL (logS)": -1.4989037999999992,
"LogP": 1.2915199999999996,
"Molecular Weight": 200.20099999999996,
"QED": 0.5935584260929886
} | C10H8N4O | ['Cc1nc2c3ccccc3nc(O)n2n1'] | [] |
NC(=O)C(Cc1ccccc1)NC(=O)N(CCCl)N=O | {
"ESOL (logS)": -7.115449999999999,
"LogP": 1.0147999999999997,
"Molecular Weight": 298.73,
"QED": 0.4456984558398916
} | C12H15ClN4O3 | ['[4*]C(C[8*])C(N)=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)N(CCCl)N=O'] | [['[1*]C(=O)N(CCCl)N=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccccc1F)c1ccc(CN2CCOCC2)cc1 | {
"ESOL (logS)": -6.3184580000000015,
"LogP": 2.9102000000000015,
"Molecular Weight": 314.36,
"QED": 0.9432840494800113
} | C18H19FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCNC1=O | {
"ESOL (logS)": -4.8292328,
"LogP": 1.0680999999999996,
"Molecular Weight": 293.279,
"QED": 0.4898076665193541
} | C13H15N3O5 | ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCNC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCNC1=O', ['6', '15']]] |
CC(C)n1nccc1NC(=O)CN(C)c1ccccc1 | {
"ESOL (logS)": -6.4980894000000005,
"LogP": 2.538900000000001,
"Molecular Weight": 272.352,
"QED": 0.9096587953919165
} | C15H20N4O | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
CCCN(CC1CCCO1)C(=O)c1cc2ccc(OC)cc2n1C | {
"ESOL (logS)": -8.0920566,
"LogP": 3.2181000000000015,
"Molecular Weight": 330.42800000000005,
"QED": 0.8166936229134779
} | C19H26N2O3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2n1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2ccc([16*])cc2n1C', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2n1C', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCCOc2ccc(C)cc2C(=O)N1C | {
"ESOL (logS)": -5.920716600000004,
"LogP": 3.4072200000000024,
"Molecular Weight": 491.6400000000004,
"QED": 0.5873119694380042
} | C27H37N7O2 | ['[14*]c1cc2n3nc(cc3n1)[C@H](CC)N(C)C(=O)c1cc(C)ccc1OCCCCN2C', '[5*]N1CC[C@H](N)C1'] | [['[5*]N1CC[C@H](N)C1', '[14*]c1cc2n3nc(cc3n1)[C@H](CC)N(C)C(=O)c1cc(C)ccc1OCCCCN2C', ['5', '14']]] |
O=C(c1ccc(NCc2ccc(F)cc2)cn1)N1CCCCC1 | {
"ESOL (logS)": -6.658038200000002,
"LogP": 3.4589000000000016,
"Molecular Weight": 313.3760000000002,
"QED": 0.9399848934182357
} | C18H20FN3O | ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(Cl)cn1 | {
"ESOL (logS)": -6.3224482,
"LogP": 3.023600000000001,
"Molecular Weight": 324.771,
"QED": 0.7474054289044277
} | C17H13ClN4O | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2ncnc(O)c2c1', '[14*]c1ccc(Cl)cn1'] | [['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc2ncnc(O)c2c1', ['8', '16']]] |
CCC(=O)N(c1cccc(NC(=N)N)c1)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.206336500000003,
"LogP": 4.075370000000003,
"Molecular Weight": 507.55700000000024,
"QED": 0.33098435697440515
} | C25H32F3N5O3 | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', '[5*]NC(=N)N', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]NC(=N)N', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1ccc(F)c(CNC(=O)NCCc2cccc(O)c2)c1 | {
"ESOL (logS)": -6.6269328000000005,
"LogP": 2.4448800000000004,
"Molecular Weight": 313.332,
"QED": 0.7923449735018425
} | C17H16FN3O2 | ['[16*]c1cc(C#N)ccc1F', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(O)c1'] | [['[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C#N)ccc1F', ['8', '16']], ['[4*]CC[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
COc1ccc(-n2c(SCC(=O)c3ccc(OC)c(O)c3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -13.455559800000005,
"LogP": 4.657900000000004,
"Molecular Weight": 537.5940000000004,
"QED": 0.2140281599707786
} | C27H27N3O7S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc([16*])c(O)c1', '[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(O)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']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11... |
O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(C2CCCCC2)CC1 | {
"ESOL (logS)": -6.763035000000003,
"LogP": 2.625700000000001,
"Molecular Weight": 425.62000000000046,
"QED": 0.7440561558881141
} | C20H31N3O3S2 | ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccs1', '[5*]N1CCN([5*])CC1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
COC(=O)c1cc(OC)cc(OC(=O)c2c(O)cc3cc(C)oc(=O)c3c2O)c1O | {
"ESOL (logS)": -5.929846200000002,
"LogP": 2.2326200000000007,
"Molecular Weight": 416.3380000000002,
"QED": 0.4261359059189332
} | C20H16O10 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])c(O)c([16*])c1', '[3*]OC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(O)cc2cc(C)oc(=O)c2c1O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(O)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c(O)cc2cc(C)oc(=O)c2c... |
CCn1nccc1C(=O)Nc1onc2c1CCCC2 | {
"ESOL (logS)": -4.5517644,
"LogP": 2.0221,
"Molecular Weight": 260.29699999999997,
"QED": 0.9159150059769776
} | C13H16N4O2 | ['[8*]CC', '[9*]n1nccc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1onc2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc2c1CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nccc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nccc1[14*]', ['8', '9']]] |
O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]cnc2c1 | {
"ESOL (logS)": -5.993660599999999,
"LogP": 2.327799999999999,
"Molecular Weight": 342.443,
"QED": 0.8946005021496225
} | C19H26N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
Nc1cccc2ccnc(C(=O)N3CCc4ccccc43)c12 | {
"ESOL (logS)": -4.012432600000001,
"LogP": 3.0199000000000016,
"Molecular Weight": 289.338,
"QED": 0.7004900847261835
} | C18H15N3O | ['[14*]c1nccc2cccc(N)c12', '[1*]C([6*])=O', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2cccc(N)c12', ['6', '14']]] |
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