smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(=O)[C@@H](N)CCSC | {
"ESOL (logS)": -3.6331743999999997,
"LogP": 0.2398,
"Molecular Weight": 163.24200000000002,
"QED": 0.603120843824955
} | C6H13NO2S | ['[3*]OC', '[1*]C(=O)[C@@H](N)CC[4*]', '[11*]SC'] | [['[1*]C(=O)[C@@H](N)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](N)CC[4*]', '[11*]SC', ['4', '11']]] |
c1ccc2c(c1)CCCCC2CCN1CCN(c2cccc3c2OCCO3)CC1 | {
"ESOL (logS)": -7.792229600000003,
"LogP": 4.480100000000004,
"Molecular Weight": 392.54300000000023,
"QED": 0.7164875916139116
} | C25H32N2O2 | ['[4*]CCC1CCCCc2ccccc21', '[5*]N1CCN([5*])CC1', '[16*]c1cccc2c1OCCO2'] | [['[4*]CCC1CCCCc2ccccc21', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc2c1OCCO2', ['5', '16']]] |
CNc1nnc(SCC(=O)N2CCCCCC2)s1 | {
"ESOL (logS)": -5.420776199999999,
"LogP": 2.0744999999999996,
"Molecular Weight": 286.4259999999999,
"QED": 0.8587817754470253
} | C11H18N4OS2 | ['[5*]NC', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]NC', '[14*]c1nnc([14*])s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(Cl)cc2N1 | {
"ESOL (logS)": -6.277341000000002,
"LogP": 4.865000000000002,
"Molecular Weight": 347.805,
"QED": 0.718949243649809
} | C20H14ClN3O | ['[16*]c1cccc(C2=Nc3ccc(Cl)cc3NC(=O)C2)c1', '[16*]c1ccncc1'] | [['[16*]c1cccc(C2=Nc3ccc(Cl)cc3NC(=O)C2)c1', '[16*]c1ccncc1', ['16', '16']]] |
CC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)oc1N | {
"ESOL (logS)": -4.748647200000001,
"LogP": 3.4239000000000015,
"Molecular Weight": 258.32099999999997,
"QED": 0.8377791434268247
} | C15H18N2O2 | ['[6*]C(C)=O', '[14*]c1nc([14*])c(N)o1', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[6*]C(C)=O', '[14*]c1nc([14*])c(N)o1', ['6', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc([14*])c(N)o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)cc1 | {
"ESOL (logS)": -6.970064200000003,
"LogP": 3.786120000000003,
"Molecular Weight": 330.4530000000002,
"QED": 0.9277832435459077
} | C18H22N2O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COc1ccccc1CN[C@H]1CCCN(CC(N)=O)[C@H]1c1ccccc1 | {
"ESOL (logS)": -8.3752432,
"LogP": 2.4757999999999996,
"Molecular Weight": 353.466,
"QED": 0.8024216514697733
} | C21H27N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[5*]N1CCC[C@H]([15*])[C@@H]1[13*]', '[4*]CC(N)=O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N1CCC[C@H]([15*])[C@@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC[C@H]([15*])[C@@H]1[13*]', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[5*]N1CCC[C@H]([15*])[C@@H]1[13*]', '[16*]c1ccccc... |
Cc1nc(SCC(=O)NC(C#N)C(C)(C)C)c(C#N)c(C)c1C | {
"ESOL (logS)": -6.358659000000002,
"LogP": 3.025120000000002,
"Molecular Weight": 330.4570000000001,
"QED": 0.8570758610747786
} | C17H22N4OS | ['[14*]c1nc(C)c(C)c(C)c1C#N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C#N)C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C#N)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)c(C)c(C)c1C#N', ['11', '14']]] |
COc1ccc(C(=O)N2CCCN(C(=O)OCC(C)C)CC2)cn1 | {
"ESOL (logS)": -5.8288458,
"LogP": 2.0307,
"Molecular Weight": 335.40400000000005,
"QED": 0.8417486023854044
} | C17H25N3O4 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CC[C@@H]2CCCC[C@H]2C1 | {
"ESOL (logS)": -8.422979600000005,
"LogP": 3.865800000000003,
"Molecular Weight": 447.98800000000034,
"QED": 0.7541281978604948
} | C22H26ClN3O3S | ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N1CC[C@@H]2CCCC[C@H]2C1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]2CCCC[C@H]2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cccc2c(Nc3ccc(OCCCC(=O)O)cc3)c3ccccc3nc12 | {
"ESOL (logS)": -10.600676800000002,
"LogP": 5.683620000000004,
"Molecular Weight": 386.4510000000001,
"QED": 0.31559456609568176
} | C24H22N2O3 | ['[16*]c1c2ccccc2nc2c(C)cccc12', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCC(=O)O'] | [['[3*]O[3*]', '[4*]CCCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2c(C)cccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CN1C(=O)/C(=C/NCC(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccc(F)cc2)SC1=S | {
"ESOL (logS)": -9.090545400000003,
"LogP": 4.5777000000000045,
"Molecular Weight": 504.6120000000002,
"QED": 0.4072122398467356
} | C26H21FN4O2S2 | ['[5*]N/C=C1\\SC(=S)N(C)C1=O', '[4*]CC(=O)N1N=C(c2ccc3ccccc3c2)CC1[13*]', '[16*]c1ccc(F)cc1'] | [['[4*]CC(=O)N1N=C(c2ccc3ccccc3c2)CC1[13*]', '[5*]N/C=C1\\SC(=S)N(C)C1=O', ['4', '5']], ['[4*]CC(=O)N1N=C(c2ccc3ccccc3c2)CC1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -24.95699699999999,
"LogP": -0.5072000000000099,
"Molecular Weight": 1016.2149999999997,
"QED": 0.024790979408542777
} | C50H73N13O10 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]NC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N1CCCC[C@@H]1[13*]', ... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*... |
Cc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Cl)c(Br)c1 | {
"ESOL (logS)": -5.079440100000001,
"LogP": 4.1459100000000015,
"Molecular Weight": 357.664,
"QED": 0.6645832695671803
} | C12H10BrClN4S | ['[9*]n1c(=S)[nH]c2c(C)nn(C)c21', '[16*]c1ccc(Cl)c(Br)c1'] | [['[9*]n1c(=S)[nH]c2c(C)nn(C)c21', '[16*]c1ccc(Cl)c(Br)c1', ['9', '16']]] |
Cc1ncc(Br)cc1Br | {
"ESOL (logS)": -3.166172800000001,
"LogP": 2.915020000000001,
"Molecular Weight": 250.921,
"QED": 0.6902319331988469
} | C6H5Br2N | ['Cc1ncc(Br)cc1Br'] | [] |
CCN1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cn2)C1=O | {
"ESOL (logS)": -6.3768394000000015,
"LogP": 2.9042200000000014,
"Molecular Weight": 324.38400000000007,
"QED": 0.9402151276115124
} | C18H20N4O2 | ['[8*]CC', '[10*]N1CCN([10*])C1=O', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[8*]CC', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[14*]c1ccc([16*])cn1', ['10', '14']]] |
CCN(Cc1cccs1)C[C@@H](CS)c1ccccc1 | {
"ESOL (logS)": -9.261875,
"LogP": 4.283600000000003,
"Molecular Weight": 291.48499999999996,
"QED": 0.7450890373780916
} | C16H21NS2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[4*]C[C@H]([8*])CS', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@H]([8*])CS', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[C@H]([8*])CS', '[16*]c1ccccc1', ['8', '16']]] |
CCC(CO)N(Cc1cccs1)c1nc(C)nc2oc(C)nc12 | {
"ESOL (logS)": -7.749453000000001,
"LogP": 3.073640000000002,
"Molecular Weight": 332.42900000000014,
"QED": 0.7474970460900491
} | C16H20N4O2S | ['[4*]C(CC)CO', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[14*]c1nc(C)nc2oc(C)nc12'] | [['[4*]C(CC)CO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)nc2oc(C)nc12', ['5', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(O)CSC(=S)N1CCN(C(=S)SCC(=O)O)CC1 | {
"ESOL (logS)": -4.979822,
"LogP": 0.8094000000000001,
"Molecular Weight": 354.50000000000017,
"QED": 0.7078373864287244
} | C10H14N2O4S4 | ['[4*]CC(=O)O', '[11*]SC(=S)N1CCN(C(=S)S[11*])CC1', '[4*]CC(=O)O'] | [['[4*]CC(=O)O', '[11*]SC(=S)N1CCN(C(=S)S[11*])CC1', ['4', '11']], ['[4*]CC(=O)O', '[11*]SC(=S)N1CCN(C(=S)S[11*])CC1', ['4', '11']]] |
C[C@@]1(c2ccncc2)C[NH+]=C(N)N1C[C@@H]1CCCO1 | {
"ESOL (logS)": -2.7719848000000002,
"LogP": -0.8132999999999984,
"Molecular Weight": 261.34899999999993,
"QED": 0.7465278592786695
} | C14H21N4O+ | ['[5*]N1C(N)=[NH+]C[C@]1([13*])C', '[16*]c1ccncc1', '[4*]C[8*]', '[13*][C@@H]1CCCO1'] | [['[4*]C[8*]', '[5*]N1C(N)=[NH+]C[C@]1([13*])C', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[5*]N1C(N)=[NH+]C[C@]1([13*])C', '[16*]c1ccncc1', ['13', '16']]] |
CC(=O)NC1CCC2(C)CCC3C(C)C(=O)OC3C2C1C | {
"ESOL (logS)": -3.7195734000000007,
"LogP": 2.5150000000000006,
"Molecular Weight": 293.407,
"QED": 0.7558197708525574
} | C17H27NO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*]C1CCC2(C)CCC3C(C)C(=O)OC3C2C1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC2(C)CCC3C(C)C(=O)OC3C2C1C', ['5', '15']]] |
N#Cc1ccccc1CN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1 | {
"ESOL (logS)": -7.626920000000002,
"LogP": 4.2594800000000035,
"Molecular Weight": 388.2980000000001,
"QED": 0.8517206294756375
} | C20H19Cl2N3O | ['[16*]c1ccccc1C#N', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
Cc1cc(C)n2cc(CNc3ccc(Cl)cc3F)nc2n1 | {
"ESOL (logS)": -5.982453400000002,
"LogP": 3.750740000000002,
"Molecular Weight": 304.75600000000003,
"QED": 0.8010581607412118
} | C15H14ClFN4 | ['[14*]c1cn2c(C)cc(C)nc2n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1F', ['5', '16']], ['[4*]C[8*]', '[14*]c1cn2c(C)cc(C)nc2n1', ['8', '14']]] |
CCC1CCC([C@H](CC)[C@H](C)O)CC1 | {
"ESOL (logS)": -6.171944000000002,
"LogP": 3.6098000000000026,
"Molecular Weight": 198.34999999999997,
"QED": 0.7313647284354522
} | C13H26O | ['[8*]CC', '[15*]C1CCC([15*])CC1', '[8*][C@H](CC)[C@H](C)O'] | [['[8*]CC', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[8*][C@H](CC)[C@H](C)O', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
CC1(C)OC2OC(CSc3ccccc3)C(O)C2O1 | {
"ESOL (logS)": -4.684718200000001,
"LogP": 2.016,
"Molecular Weight": 282.36100000000005,
"QED": 0.8594903688118672
} | C14H18O4S | ['[13*]C1OC2OC(C)(C)OC2C1O', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1OC2OC(C)(C)OC2C1O', ['8', '13']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cccc(Cl)c1)c1nc-2c[nH]1 | {
"ESOL (logS)": -8.868282800000003,
"LogP": 5.457700000000004,
"Molecular Weight": 519.9890000000003,
"QED": 0.2689545457569969
} | C27H26ClN5O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N[C@H]1C/C=C/CCC(=O)Nc2cc([16*])ccc2-c2c[nH]c1n2', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[C@H]1C/C=C/CCC(=O)Nc2cc([16*])ccc2-c2c[nH]c1n2', ['1', '5']], ['[5*]N[5*]', '[5*]N[C@H]1C/C=C/CCC(=O)Nc2cc([16*])ccc2-c2c[nH]c1n2', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccc(Cl)c1', ['7', '7']]] |
COCC(C)C(=O)NCc1cccc(-c2n[nH]c(C)n2)c1 | {
"ESOL (logS)": -6.7294328,
"LogP": 1.6788199999999998,
"Molecular Weight": 288.35100000000006,
"QED": 0.8472180454668565
} | C15H20N4O2 | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1n[nH]c(C)n1'] | [['[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C(C)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1n[nH]c(C)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
OC(CC1CCCCN1)c1cc2cc(Br)ccc2c2cc(C(F)(F)F)ccc12 | {
"ESOL (logS)": -8.594483800000003,
"LogP": 6.339900000000004,
"Molecular Weight": 452.31400000000014,
"QED": 0.4548950845409341
} | C22H21BrF3NO | ['[8*]CC([8*])O', '[13*]C1CCCCN1', '[16*]c1ccc2c([16*])cc3cc(Br)ccc3c2c1', '[8*]C(F)(F)F'] | [['[8*]CC([8*])O', '[13*]C1CCCCN1', ['8', '13']], ['[8*]CC([8*])O', '[16*]c1ccc2c([16*])cc3cc(Br)ccc3c2c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2c([16*])cc3cc(Br)ccc3c2c1', ['8', '16']]] |
CC(C)Cc1nnc(NC(=O)N(C)C(C)c2ccco2)s1 | {
"ESOL (logS)": -7.295458400000001,
"LogP": 3.5545000000000018,
"Molecular Weight": 308.40700000000004,
"QED": 0.9165138509725765
} | C14H20N4O2S | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']]] |
O=C(NC1CCN(C(=O)C2CC3C=CC2C3)CC1)c1ccsc1 | {
"ESOL (logS)": -5.5339016,
"LogP": 2.6811000000000007,
"Molecular Weight": 330.45300000000003,
"QED": 0.8664228944869099
} | C18H22N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', '[16*]c1ccsc1'] | [['[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', '[15*]C1CC2C=CC1C2', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
CCc1ccccc1NC(=O)CNC1CCCCC1 | {
"ESOL (logS)": -6.849536200000001,
"LogP": 3.1098000000000017,
"Molecular Weight": 260.381,
"QED": 0.8537940989389807
} | C16H24N2O | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(C)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 | {
"ESOL (logS)": -12.192028800000003,
"LogP": 3.0081000000000024,
"Molecular Weight": 718.8590000000002,
"QED": 0.2553020084409691
} | C40H46N8O5 | ['[1*]C(=O)N1[C@H]2CN([10*])C(=O)[C@H]([13*])N2C(=O)CN1CC=C', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]C[8*]', '[16*]c1cn(C)c2c([16*])cccc12', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)N1[C@H]2CN([10*])C(=O)[C@H]([13*])N2C(=O)CN1CC=C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2c([16*])cccc12', ['6', '16']], ['[8*]C[8*]', '[1*]C(=O)N1[C@H]2CN([10*])C(=O)[C@H]([13*])N2C(=O)CN1CC=C', ['... |
CC(C)C(=O)N1CCCC1C(=O)c1cccs1 | {
"ESOL (logS)": -5.0443902000000005,
"LogP": 2.5778000000000008,
"Molecular Weight": 251.35100000000003,
"QED": 0.7742712785133499
} | C13H17NO2S | ['[1*]C(=O)C(C)C', '[5*]N1CCCC1[13*]', '[6*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[6*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cc1ccc(S(=O)(=O)C(C)C(=O)NC2CCCCC2)cc1C | {
"ESOL (logS)": -6.377599800000002,
"LogP": 2.9145400000000015,
"Molecular Weight": 323.4580000000001,
"QED": 0.9264206957530244
} | C17H25NO3S | ['[1*]C(=O)C(C)S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
O=C(CC1NC(=O)c2ccccc2N=C1O)Nc1ccccc1 | {
"ESOL (logS)": -5.103517,
"LogP": 2.4154,
"Molecular Weight": 309.32500000000005,
"QED": 0.8128792375684949
} | C17H15N3O3 | ['[1*]C(=O)C[8*]', '[13*]C1NC(=O)c2ccccc2N=C1O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[13*]C1NC(=O)c2ccccc2N=C1O', ['8', '13']]] |
O=c1cc(CSc2ncccn2)c2cc3c(cc2o1)CCC3 | {
"ESOL (logS)": -5.773663600000003,
"LogP": 3.3640000000000025,
"Molecular Weight": 310.37800000000016,
"QED": 0.42162733028135146
} | C17H14N2O2S | ['[16*]c1cc(=O)oc2cc3c(cc12)CCC3', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2cc3c(cc12)CCC3', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O | {
"ESOL (logS)": -10.544860200000002,
"LogP": 0.26351999999999914,
"Molecular Weight": 578.5230000000004,
"QED": 0.17844265786263325
} | C27H30O14 | ['[16*]c1c(C)occc1=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CC(C)(O)CC(=O)O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1'] | [['[1*]C(=O)CC(C)(O)CC(=O)O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '15']], ['[3*]O[... |
O=C(NO)c1cnc(NC2(c3cc(F)cc(F)c3)CC2)nc1 | {
"ESOL (logS)": -5.4151364,
"LogP": 1.9749999999999999,
"Molecular Weight": 306.27200000000005,
"QED": 0.5936776914748322
} | C14H12F2N4O2 | ['[6*]C(=O)NO', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1cc(F)cc(F)c1'] | [['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[6*]C(=O)NO', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[15*]C1([15*])CC1', '[16*]c1cc(F)cc(F)c1', ['15', '16']]] |
Cn1nc2n(c1=O)CCN(Cc1ccc(F)cc1Br)C2 | {
"ESOL (logS)": -4.0498368,
"LogP": 1.4991999999999999,
"Molecular Weight": 341.184,
"QED": 0.8315708749801177
} | C13H14BrFN4O | ['[5*]N1CCn2c(nn(C)c2=O)C1', '[4*]C[8*]', '[16*]c1ccc(F)cc1Br'] | [['[4*]C[8*]', '[5*]N1CCn2c(nn(C)c2=O)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1Br', ['8', '16']]] |
Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1 | {
"ESOL (logS)": -3.6952130000000007,
"LogP": 2.6752000000000007,
"Molecular Weight": 305.13500000000005,
"QED": 0.644739512621921
} | C12H9BrN4O | ['[14*]c1ccnc(N)n1', '[16*]c1c[nH]c2c(Br)ccc(O)c12'] | [['[14*]c1ccnc(N)n1', '[16*]c1c[nH]c2c(Br)ccc(O)c12', ['14', '16']]] |
CCc1noc(-c2ccc3c(c2)C(=O)c2ccccc2C3=O)n1 | {
"ESOL (logS)": -4.813563,
"LogP": 3.0744000000000007,
"Molecular Weight": 304.30500000000006,
"QED": 0.5687739703052962
} | C18H12N2O3 | ['[8*]CC', '[14*]c1noc([14*])n1', '[16*]c1ccc2c(c1)C(=O)c1ccccc1C2=O'] | [['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc2c(c1)C(=O)c1ccccc1C2=O', ['14', '16']]] |
O=C1CC(c2ccc(Cl)cc2)C2=C(COC2=O)N1 | {
"ESOL (logS)": -3.056088,
"LogP": 1.7543999999999997,
"Molecular Weight": 263.67999999999995,
"QED": 0.7856971031352378
} | C13H10ClNO3 | ['[15*]C1CC(=O)NC2=C1C(=O)OC2', '[16*]c1ccc(Cl)cc1'] | [['[15*]C1CC(=O)NC2=C1C(=O)OC2', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
O=C1CCC2(CCN1)CCN(c1ncc(Cl)cn1)CC2 | {
"ESOL (logS)": -3.348194200000001,
"LogP": 2.0166999999999997,
"Molecular Weight": 294.7860000000001,
"QED": 0.8607443002407146
} | C14H19ClN4O | ['[5*]N1CCC2(CCNC(=O)CC2)CC1', '[14*]c1ncc(Cl)cn1'] | [['[5*]N1CCC2(CCNC(=O)CC2)CC1', '[14*]c1ncc(Cl)cn1', ['5', '14']]] |
CCCCNC(=O)C(C)S(=O)(=O)c1ccc(C(C)C)cc1 | {
"ESOL (logS)": -8.506726400000002,
"LogP": 2.8885000000000014,
"Molecular Weight": 311.447,
"QED": 0.787559155397844
} | C16H25NO3S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C(C)S(=O)(=O)c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[1*]C(=O)C(C)S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
O=C(c1cccnc1)N1CCCC(c2cc(=O)nc3n2CCC3)C1 | {
"ESOL (logS)": -4.0118898000000005,
"LogP": 1.6042999999999998,
"Molecular Weight": 324.3840000000001,
"QED": 0.841410331454532
} | C18H20N4O2 | ['[1*]C([6*])=O', '[16*]c1cccnc1', '[5*]N1CCCC([15*])C1', '[14*]c1cc(=O)nc2n1CCC2'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[14*]c1cc(=O)nc2n1CCC2', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1 | {
"ESOL (logS)": -9.669375200000001,
"LogP": 3.605100000000002,
"Molecular Weight": 479.3810000000001,
"QED": 0.3023013461783217
} | C18H15BrN4O3S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ccnc([14*])n1', ['11', '14']]] |
COCC(=O)NC(C)c1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -6.5124444,
"LogP": 2.4088000000000003,
"Molecular Weight": 277.24199999999996,
"QED": 0.8987022557795339
} | C12H14F3NO3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc2c(c1)nnn2C(=O)c1ccccc1F | {
"ESOL (logS)": -3.515974000000001,
"LogP": 2.5673200000000005,
"Molecular Weight": 255.252,
"QED": 0.6710620002437139
} | C14H10FN3O | ['[6*]C(=O)n1nnc2cc(C)ccc21', '[16*]c1ccccc1F'] | [['[6*]C(=O)n1nnc2cc(C)ccc21', '[16*]c1ccccc1F', ['6', '16']]] |
COCc1nnc(NC(=O)CNc2cccc(F)c2)s1 | {
"ESOL (logS)": -6.7699734,
"LogP": 1.8741999999999994,
"Molecular Weight": 296.327,
"QED": 0.850850621541086
} | C12H13FN4O2S | ['[3*]OC', '[4*]C[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O | {
"ESOL (logS)": -39.65743840000002,
"LogP": -7.2129999999999805,
"Molecular Weight": 1557.6820000000005,
"QED": 0.027370750806542745
} | C68H104N18O24 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C... | [['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*... |
COc1ccc(N2CC(n3cncc3-c3cnn(C)c3)CC2=O)cc1 | {
"ESOL (logS)": -5.9260006,
"LogP": 2.2702,
"Molecular Weight": 337.3830000000001,
"QED": 0.7324718045106886
} | C18H19N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[9*]n1cncc1[14*]', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cncc1[14*]', '[10*]N1CC([15*])CC1=O', ['9', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[9*]n1cncc1[14*]', '[16*]c1cnn(C)c1', ['14', '16']]] |
Cc1ccc(Oc2ncccc2CNc2ccc(Cl)nn2)cn1 | {
"ESOL (logS)": -7.398881600000001,
"LogP": 3.6328200000000006,
"Molecular Weight": 327.77500000000003,
"QED": 0.7710489227421228
} | C16H14ClN5O | ['[16*]c1ccc(C)nc1', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc(Cl)nn1'] | [['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C)nc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)nn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
COc1cc(/C=N/N=c2\[nH]ncc3ccccc23)cc(-c2cc(/C=N/N=c3/[nH]ncc4ccccc34)cc(OC)c2O)c1O.Cl.Cl | {
"ESOL (logS)": -11.491224800000005,
"LogP": 5.247800000000006,
"Molecular Weight": 659.5340000000003,
"QED": 0.13506905370678124
} | C32H28Cl2N8O4 | ['[3*]OC', '[16*]c1cc(/C=N/N=c2\\[nH]ncc3ccccc23)cc([16*])c1O', '[16*]c1cc(/C=N/N=c2/[nH]ncc3ccccc23)cc([16*])c1O', '[3*]OC', 'Cl', 'Cl'] | [['[3*]OC', '[16*]c1cc(/C=N/N=c2\\[nH]ncc3ccccc23)cc([16*])c1O', ['3', '16']], ['[3*]OC', '[16*]c1cc(/C=N/N=c2/[nH]ncc3ccccc23)cc([16*])c1O', ['3', '16']], ['[16*]c1cc(/C=N/N=c2\\[nH]ncc3ccccc23)cc([16*])c1O', '[16*]c1cc(/C=N/N=c2/[nH]ncc3ccccc23)cc([16*])c1O', ['16', '16']]] |
C=CCOC1CCN(C(=O)c2ccncc2F)C1Cc1cccnc1 | {
"ESOL (logS)": -7.798376200000001,
"LogP": 2.644100000000001,
"Molecular Weight": 341.3860000000001,
"QED": 0.7581768412582524
} | C19H20FN3O2 | ['[4*]CC=C', '[3*]O[3*]', '[5*]N1CCC([15*])C1[13*]', '[1*]C([6*])=O', '[16*]c1ccncc1F', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1[13*]', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(Nc1ccc2c(c1)COC2)c1cccc2c3c([nH]c12)CCCC3 | {
"ESOL (logS)": -5.844294600000003,
"LogP": 4.329200000000004,
"Molecular Weight": 332.40300000000013,
"QED": 0.7337496911700683
} | C21H20N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[16*]c1cccc2c3c([nH]c12)CCCC3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2c3c([nH]c12)CCCC3', ['6', '16']]] |
CCOC(=O)c1cc2c(ccc3[nH]c(C)c(C)c32)nc1C | {
"ESOL (logS)": -5.211904400000002,
"LogP": 3.8180600000000027,
"Molecular Weight": 282.343,
"QED": 0.7269234787771341
} | C17H18N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc2c(ccc3[nH]c(C)c(C)c32)nc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc2c(ccc3[nH]c(C)c(C)c32)nc1C', ['6', '16']]] |
CC(C)NC(=O)N1CCN(CC(=O)N2CCCCC2C)CC1 | {
"ESOL (logS)": -4.4282304,
"LogP": 1.123000000000001,
"Molecular Weight": 310.442,
"QED": 0.8498347534039822
} | C16H30N4O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1C', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
Cc1noc(C2CN(C(=O)c3cnn(-c4ccccc4)c3C)C2)n1 | {
"ESOL (logS)": -4.999203400000001,
"LogP": 2.11174,
"Molecular Weight": 323.3560000000001,
"QED": 0.7375915331063921
} | C17H17N5O2 | ['[14*]c1nc(C)no1', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1nc(C)no1', '[5*]N1CC([15*])C1', ['14', '15']]] |
O=c1[nH]c2ccccc2c(=O)n1CCCS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.2581244,
"LogP": 1.5538,
"Molecular Weight": 344.392,
"QED": 0.7604514790026801
} | C17H16N2O4S | ['[9*]n1c(=O)[nH]c2ccccc2c1=O', '[8*]CCCS(=O)(=O)c1ccccc1'] | [['[8*]CCCS(=O)(=O)c1ccccc1', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']]] |
CCC(C)C(C)NC(=O)Nc1ccc(CN(C(C)=O)C2CC2)cc1 | {
"ESOL (logS)": -9.175820000000002,
"LogP": 3.7536000000000023,
"Molecular Weight": 331.4600000000001,
"QED": 0.7990604530691525
} | C19H29N3O2 | ['[4*]C(C)C(C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '... |
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O | {
"ESOL (logS)": -28.090148999999997,
"LogP": -0.38120000000000437,
"Molecular Weight": 1063.2749999999999,
"QED": 0.024471904546265414
} | C54H74N14O9 | ['[4*][C@H](C(N)=O)C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['... |
Cn1c(=O)n(CCOC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c(=O)c2ccccc21 | {
"ESOL (logS)": -7.369995000000001,
"LogP": 0.5816000000000006,
"Molecular Weight": 426.38500000000016,
"QED": 0.3307096479266132
} | C20H18N4O7 | ['[9*]n1c(=O)c2ccccc2n(C)c1=O', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c(=O)c2ccccc2n(C)c1=O', ['8', '9']]] |
O=C(O)c1ccc(N2CC3(CCN(Cc4nn(Cc5ccc(Cl)cc5)cc4-c4ccc(F)c(F)c4F)CC3)OC2=O)cc1 | {
"ESOL (logS)": -12.352305000000003,
"LogP": 6.358700000000005,
"Molecular Weight": 611.02,
"QED": 0.24516663759976506
} | C31H26ClF3N4O4 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', '[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(F)c(F)c1F'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[5*]N1CCC2(CC1)CN([10*])C(=O)O2', '[16*]... |
Cc1ccccc1C(=O)N(Cc1ccc(C#N)cc1)C(C)C | {
"ESOL (logS)": -6.948793400000001,
"LogP": 3.917500000000003,
"Molecular Weight": 292.382,
"QED": 0.8570025219354188
} | C19H20N2O | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccs1 | {
"ESOL (logS)": -7.634388400000002,
"LogP": 4.209200000000004,
"Molecular Weight": 415.9020000000001,
"QED": 0.6927832148497597
} | C20H18ClN3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CS(=O)(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 | {
"ESOL (logS)": -5.5075792,
"LogP": 2.9147000000000007,
"Molecular Weight": 323.7610000000001,
"QED": 0.8006421653378848
} | C13H10ClN3O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[14*]c1nc2ncccc2o1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[14*]c1nc2ncccc2o1', '[16*]c1ccc(Cl)c([16*])c1', ['14', '16']]] |
Brc1cccc(OCc2nnnn2-c2ccccc2)c1 | {
"ESOL (logS)": -6.415666600000001,
"LogP": 3.003800000000001,
"Molecular Weight": 331.173,
"QED": 0.7374520277608917
} | C14H11BrN4O | ['[16*]c1cccc(Br)c1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1', ['3', '16']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OCc1cccc(N)n1 | {
"ESOL (logS)": -6.4568174,
"LogP": 3.6412000000000013,
"Molecular Weight": 262.397,
"QED": 0.9008173823344692
} | C16H26N2O | ['[8*]C(C)C', '[15*][C@@H]1CC[C@H](C)C[C@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cccc(N)n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@H](C)C[C@H]1[15*]', ['3', '15']], ['[4*]C[8*]', '[14*]c1cccc(N)n1', ['8', '14']], ['[8*]C(C)C', '[15*][C@@H]1CC[C@H](C)C[C@H]1[15*]', ['8', '15']]] |
Cc1ccc(CNC(=O)Cc2csc(N3CCCC3=O)n2)c(C)c1 | {
"ESOL (logS)": -7.069155600000002,
"LogP": 2.7456400000000016,
"Molecular Weight": 343.4520000000001,
"QED": 0.9078864574888664
} | C18H21N3O2S | ['[16*]c1ccc(C)cc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']], ['[10*]N1CCCC1=O', '[14*]c1csc([14*])n1', ['10', '14']]] |
COc1ccc(NC(=O)CCCc2nc(-c3ccncc3)no2)cc1 | {
"ESOL (logS)": -8.609883400000001,
"LogP": 3.1016000000000012,
"Molecular Weight": 338.367,
"QED": 0.7117339871099094
} | C18H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCn4c(=O)c5ccccc5c(=O)n4[C@@H]3CC[C@@]21C | {
"ESOL (logS)": -9.708458800000004,
"LogP": 5.933000000000006,
"Molecular Weight": 434.6240000000002,
"QED": 0.5472760107035364
} | C28H38N2O2 | ['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@H]2C3=CCn4c(=O)c5ccccc5c(=O)n4[C@@H]3CC[C@]12C'] | [['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@H]2C3=CCn4c(=O)c5ccccc5c(=O)n4[C@@H]3CC[C@]12C', ['8', '15']]] |
CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(N)=O)c2)c1 | {
"ESOL (logS)": -10.214970000000001,
"LogP": 3.5402000000000005,
"Molecular Weight": 454.6200000000002,
"QED": 0.46402195730498896
} | C18H18N2O4S4 | ['[4*]CC', '[11*]SC(=S)S[11*]', '[4*]CC([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[4*]CC', '[11*]SC(=S)S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[11*]SC(=S)S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CC([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', [... |
Cn1ncc(C23CCN(CC2)C3)n1 | {
"ESOL (logS)": -1.5233307999999999,
"LogP": 0.1623000000000001,
"Molecular Weight": 178.23899999999998,
"QED": 0.6141383704104978
} | C9H14N4 | ['[14*]c1cnn(C)n1', '[15*]C12CCN(CC1)C2'] | [['[14*]c1cnn(C)n1', '[15*]C12CCN(CC1)C2', ['14', '15']]] |
CC1(C)CC(=O)c2cnc3c(C(=O)NC[C@@H]4CCCO4)cnn3c2C1 | {
"ESOL (logS)": -4.850589800000001,
"LogP": 1.7932,
"Molecular Weight": 342.3990000000001,
"QED": 0.9190456748525262
} | C18H22N4O3 | ['[16*]c1cnn2c3c(cnc12)C(=O)CC(C)(C)C3', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2c3c(cnc12)C(=O)CC(C)(C)C3', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']]] |
Cn1c(SCc2cn3ccccc3n2)nnc1-c1ccc(Br)cc1 | {
"ESOL (logS)": -7.522189000000003,
"LogP": 4.184600000000003,
"Molecular Weight": 400.30500000000006,
"QED": 0.48241954670264064
} | C17H14BrN5S | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cn2ccccc2n1', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
CC(C)C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3)ccc21 | {
"ESOL (logS)": -13.484164000000003,
"LogP": 6.562100000000006,
"Molecular Weight": 523.5550000000001,
"QED": 0.26020184993594875
} | C29H28F3N3O3 | ['[8*]C([8*])CC(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=O)O', '[9*]n1ncc2cc([16*])ccc21', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])CC(C)C', '[9*]n1ncc2cc([16*])ccc21', ['8', '9']], ['[8*]C([8*])CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]... |
O=C(NC1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O | {
"ESOL (logS)": -3.646250200000002,
"LogP": -1.142399999999997,
"Molecular Weight": 348.3810000000001,
"QED": 0.5477029671920374
} | C12H20N4O6S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCNC1', '[13*][C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCNC1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O', ['6', '13']]] |
O=C(Nc1ccc(C(=O)N2CC3(CCCO3)C2)cc1)N1Cc2ccncc2C1 | {
"ESOL (logS)": -4.995887400000001,
"LogP": 2.6343000000000014,
"Molecular Weight": 378.4320000000001,
"QED": 0.8718024678042428
} | C21H22N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CC2(CCCO2)C1', '[5*]N1Cc2ccncc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC2(CCCO2)C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2 | {
"ESOL (logS)": -4.122031400000001,
"LogP": 3.0779000000000014,
"Molecular Weight": 322.412,
"QED": 0.8757932726646717
} | C19H22N4O | ['[3*]OC', '[16*]c1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2'] | [['[3*]OC', '[16*]c1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2', ['3', '16']]] |
COc1ccc(CNCCC(c2ccc(OC)cc2)c2ccccc2OC)cc1 | {
"ESOL (logS)": -12.502614200000004,
"LogP": 5.024200000000005,
"Molecular Weight": 391.51100000000014,
"QED": 0.4925071835951334
} | C25H29NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCC([8*])[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CCC([8*])[8*]', '[16*]c1ccc(... |
CS(=O)(=O)N1CCC(C2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 | {
"ESOL (logS)": -11.206117000000006,
"LogP": 5.741580000000006,
"Molecular Weight": 597.5680000000002,
"QED": 0.3913058037400547
} | C30H30Cl2N4O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCC(C2c3ccc([16*])cc3CCN2[5*])CC1', '[16*]c1cccc(C#N)c1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC(C2c3ccc([16*])cc3CCN2[5*])CC1', ['4', '5']], ['[5*]N1CCC(C2c3ccc([16*])cc3CCN2[5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[5*]N1CCC(C2c3ccc([16*])cc3CCN2[5*])CC1', '[16*]c1cccc(C#N)c1', ['1... |
Cc1nnc(N2CCN(C(=O)c3cccs3)CC2)c(C#N)c1C | {
"ESOL (logS)": -4.207043200000001,
"LogP": 1.98902,
"Molecular Weight": 327.4130000000001,
"QED": 0.8432051838936749
} | C16H17N5OS | ['[14*]c1nnc(C)c(C)c1C#N', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nnc(C)c(C)c1C#N', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CCOc1ncccc1NC(=O)N1CCCC(CNC(N)=O)C1 | {
"ESOL (logS)": -5.9478372,
"LogP": 1.3924999999999996,
"Molecular Weight": 321.38100000000003,
"QED": 0.7609472439197259
} | C15H23N5O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['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']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[... |
Cn1ccnc1C(CCc1ccccc1)OC(=O)c1cccnc1 | {
"ESOL (logS)": -8.050536000000001,
"LogP": 3.346000000000002,
"Molecular Weight": 321.38,
"QED": 0.6533949686705071
} | C19H19N3O2 | ['[14*]c1nccn1C', '[4*]C([8*])CC[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C([8*])CC[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2c(c1)C1(CCC2)CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -6.797215800000003,
"LogP": 4.565300000000004,
"Molecular Weight": 321.464,
"QED": 0.8211667383658656
} | C22H27NO | ['[3*]OC', '[5*]N1CCC2(CCCc3ccc([16*])cc32)CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[5*]N1CCC2(CCCc3ccc([16*])cc32)CC1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC2(CCCc3ccc([16*])cc32)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccoc2c1 | {
"ESOL (logS)": -7.920206800000004,
"LogP": 3.922900000000003,
"Molecular Weight": 523.0290000000005,
"QED": 0.4805260191546586
} | C29H31ClN2O5 | ['Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H]([15*])CC[C@@]3(O)[C@H]1C5', '[4*]C[8*]', '[15*]C1CC1', '[16*]c1ccc2ccoc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H]([15*])CC[C@@]3(O)[C@H]1C5', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H]([15*])CC[C@@]3(O)[C@H]1C5', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2ccoc2c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ... |
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCN(C)CC3)nc21 | {
"ESOL (logS)": -6.1675938000000015,
"LogP": 1.1233800000000003,
"Molecular Weight": 405.4620000000003,
"QED": 0.6226467424346955
} | C21H23N7O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1cccc(C#N)c1', '[5*]N1CCN(C)CC1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N1CCN(C)CC1', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['5', '14']], ['[4*]CC[8*]', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['8', '9']], ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1cccc(C#N)c1', ['14', '16']]] |
CC(Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -8.446240600000001,
"LogP": 3.665600000000002,
"Molecular Weight": 363.37300000000005,
"QED": 0.4106931982035643
} | C20H17N3O4 | ['[4*]C(C)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[4*]C(C)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']]] |
CCCN(Cc1ccccc1)C(=O)NCc1nnc2ccccn12 | {
"ESOL (logS)": -7.751273,
"LogP": 2.8511000000000015,
"Molecular Weight": 323.40000000000003,
"QED": 0.7585392379584541
} | C18H21N5O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CC(C)(C)CC(=O)O | {
"ESOL (logS)": -15.171731200000002,
"LogP": 1.8279000000000003,
"Molecular Weight": 494.5410000000003,
"QED": 0.1691939252035751
} | C24H34N2O9 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C(=O)O)C(=O)O', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)CC(=O)O'] | [['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)(C)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C(=O)O)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])... |
CCCCc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1 | {
"ESOL (logS)": -6.856047200000001,
"LogP": 2.8310000000000004,
"Molecular Weight": 300.40600000000006,
"QED": 0.8494006385267411
} | C17H24N4O | ['[8*]CCCC', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccoc1', '[5*]N1CCN(C)CC1'] | [['[5*]N1CCN(C)CC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[8*]CCCC', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccoc1', ['14', '16']]] |
Cc1ccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(N)n2)o1 | {
"ESOL (logS)": -5.271766200000002,
"LogP": 3.910000000000002,
"Molecular Weight": 293.30100000000004,
"QED": 0.7768199526602054
} | C17H12FN3O | ['[14*]c1ccc(C)o1', '[14*]c1cc([16*])c(C#N)c(N)n1', '[16*]c1ccc(F)cc1'] | [['[14*]c1ccc(C)o1', '[14*]c1cc([16*])c(C#N)c(N)n1', ['14', '14']], ['[14*]c1cc([16*])c(C#N)c(N)n1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cc1ccc(OCC(=O)Nc2ccc(S(C)(=O)=O)cc2C)cc1C | {
"ESOL (logS)": -7.2748050000000015,
"LogP": 3.032860000000001,
"Molecular Weight": 347.43600000000015,
"QED": 0.9022173038274148
} | C18H21NO4S | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1C', ['5', '16']]] |
O=C(SCc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -5.7124852000000015,
"LogP": 3.760200000000002,
"Molecular Weight": 228.316,
"QED": 0.7952867628024378
} | C14H12OS | ['[6*]C(=O)S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[6*]C(=O)S[11*]', ['4', '11']], ['[6*]C(=O)S[11*]', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccccc1 | {
"ESOL (logS)": -8.740002600000004,
"LogP": 5.058000000000004,
"Molecular Weight": 518.6230000000003,
"QED": 0.24114287184388122
} | C29H18N4O2S2 | ['[6*]C(=O)[n+]1nc([S-])sc1[14*]', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)[n+]1nc([S-])sc1[14*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1', ['14', '16']], ['[6*]C(=O)[n+]1nc([S-])sc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CCS(=O)(=O)N1CCCc2cc(NC(=O)C(C)C)ccc21 | {
"ESOL (logS)": -5.962139800000001,
"LogP": 2.3834,
"Molecular Weight": 310.41900000000004,
"QED": 0.9282585204209955
} | C15H22N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCCc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCc2cc([16*])ccc21', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCCc2cc([16*])ccc21', ['5', '16']]] |
Cl.O=C(CCN1CCCCCC1)c1ccccc1 | {
"ESOL (logS)": -6.569396000000001,
"LogP": 3.5572000000000026,
"Molecular Weight": 267.79999999999995,
"QED": 0.7777924201510978
} | C15H22ClNO | ['Cl', '[4*]CCC([6*])=O', '[5*]N1CCCCCC1', '[16*]c1ccccc1'] | [['[4*]CCC([6*])=O', '[5*]N1CCCCCC1', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCN(CC1CC1)C(=O)NC(C)C(=O)N1CCCCC1C | {
"ESOL (logS)": -6.5706094,
"LogP": 2.2173999999999996,
"Molecular Weight": 295.427,
"QED": 0.8452729111533637
} | C16H29N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCCC1C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1C', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '1... |
COc1ccc(S(=O)(=O)N2CCCNCC2)cc1 | {
"ESOL (logS)": -3.834090799999999,
"LogP": 0.6791999999999996,
"Molecular Weight": 270.3539999999999,
"QED": 0.8772412276398394
} | C12H18N2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCNCC1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCNCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
CCc1cn(CS(C)(=O)=O)c(CC)c1Oc1ccc(C#N)cc1 | {
"ESOL (logS)": -8.076792400000002,
"LogP": 3.2789800000000024,
"Molecular Weight": 332.425,
"QED": 0.8135855739525157
} | C17H20N2O3S | ['[8*]CC', '[9*]n1cc([16*])c([16*])c1[14*]', '[8*]CS(C)(=O)=O', '[8*]CC', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[9*]n1cc([16*])c([16*])c1[14*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[8*]CS(C)(=O)=O', '[9*]n1cc([16*])c([16*])c1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1cc([16*])c([16*])c1[14*]', ['8', '14']], ['[8*]CC', '[9*]n1cc([16*])c([16*])c1[14*]', ['8', '16']]] |
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