smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cccc(N=C=S)c2)c1 | {
"ESOL (logS)": -12.051970000000003,
"LogP": 5.208400000000003,
"Molecular Weight": 472.69000000000005,
"QED": 0.2252509590964243
} | C20H20N6S4 | ['[16*]c1cccc(N=C=S)c1', '[5*]NC(=S)N[5*]', '[4*]CCCC[4*]', '[5*]NC(=S)N[5*]', '[16*]c1cccc(N=C=S)c1'] | [['[4*]CCCC[4*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc(N=C=S)c1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc(N=C=S)c1', ['5', '16']]] |
COC(=O)CCC(=O)NCc1ccccc1Cl | {
"ESOL (logS)": -6.064268200000001,
"LogP": 1.9093999999999995,
"Molecular Weight": 255.70100000000002,
"QED": 0.8180409050158197
} | C12H14ClNO3 | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
C=CCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1 | {
"ESOL (logS)": -10.973229400000005,
"LogP": 3.6813000000000033,
"Molecular Weight": 411.29200000000026,
"QED": 0.38165773660834185
} | C19H23BrO5 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C(=O)C1=C[C@@H]([15*])C[C@@H]([13*])O1', '[16*]c1ccc(Br)cc1', '[3*]O[3*]', '[4*]CCCCO'] | [['[1*]C(=O)C1=C[C@@H]([15*])C[C@@H]([13*])O1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCO', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C[C@@H]([15*])C[C@@H]([13*])O1', ['3', '13']], ['[1*]C(=O)C1=C[C@@H]([15*])C[C@@H]([13*])O1', '[16*]c1ccc(Br)cc1', ['15', '16']]] |
COc1ccccc1C(=O)Nc1ccc(N)c(F)c1 | {
"ESOL (logS)": -5.025005599999999,
"LogP": 2.6688,
"Molecular Weight": 260.268,
"QED": 0.8337746085862208
} | C14H13FN2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(N)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
N#CC1=C(N)C(C#N)(C#N)[C@H](c2c(F)cccc2F)[C@H]2CC3(CC=C12)OCCO3 | {
"ESOL (logS)": -4.397369400000002,
"LogP": 2.9114400000000007,
"Molecular Weight": 394.38100000000026,
"QED": 0.7828987520881516
} | C21H16F2N4O2 | ['[15*][C@@H]1[C@H]2CC3(CC=C2C(C#N)=C(N)C1(C#N)C#N)OCCO3', '[16*]c1c(F)cccc1F'] | [['[15*][C@@H]1[C@H]2CC3(CC=C2C(C#N)=C(N)C1(C#N)C#N)OCCO3', '[16*]c1c(F)cccc1F', ['15', '16']]] |
COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1 | {
"ESOL (logS)": -7.953436600000001,
"LogP": 4.044100000000002,
"Molecular Weight": 375.42800000000005,
"QED": 0.5867294258794326
} | C22H21N3O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(N)c([16*])c1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', [... |
CC(=O)c1ccc(OCCCc2c[nH]cn2)c(C)c1 | {
"ESOL (logS)": -7.4649518,
"LogP": 2.9323200000000007,
"Molecular Weight": 258.32099999999997,
"QED": 0.6399189482756599
} | C15H18N2O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]CCC[8*]', '[14*]c1c[nH]cn1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1c[nH]cn1', ['8', '14']]] |
Cc1[nH]c2ccccc2c1C(=O)OCCOC(C)C | {
"ESOL (logS)": -6.822805800000001,
"LogP": 3.0581200000000015,
"Molecular Weight": 261.3209999999999,
"QED": 0.6644688149719452
} | C15H19NO3 | ['[16*]c1c(C)[nH]c2ccccc12', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12', ['6', '16']]] |
Cc1cn2c(nc3c2c(=O)n(CCCc2ccccc2)c(=O)n3C)[nH]1 | {
"ESOL (logS)": -5.4486232,
"LogP": 1.6172199999999999,
"Molecular Weight": 337.38300000000004,
"QED": 0.6145984110756834
} | C18H19N5O2 | ['[9*]n1c(=O)c2c(nc3[nH]c(C)cn32)n(C)c1=O', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[8*]CCC[8*]', '[9*]n1c(=O)c2c(nc3[nH]c(C)cn32)n(C)c1=O', ['8', '9']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)C(CC(C)C)NC(=O)c1ccccc1C | {
"ESOL (logS)": -6.0904662,
"LogP": 1.8855199999999992,
"Molecular Weight": 262.353,
"QED": 0.8509883628605543
} | C15H22N2O2 | ['[5*]NC', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C(=O)C([4*])CC(C)C', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
O=c1[nH]nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)[nH]1 | {
"ESOL (logS)": -9.810904000000003,
"LogP": 4.391100000000003,
"Molecular Weight": 520.4050000000001,
"QED": 0.47153300345278143
} | C22H19F7N4O3 | ['[14*]c1n[nH]c(=O)[nH]1', '[4*]C[8*]', '[5*]N1CCO[C@H]([13*])[C@@H]1[13*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCO[C@H]([13*])[C@@H]1[13*]', ['3', '13']], ['[4*]C[8*]', '[5*]N1CCO[C@H]([13*])[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc(... |
COC(=O)CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | {
"ESOL (logS)": -12.910752800000004,
"LogP": 5.244900000000005,
"Molecular Weight": 445.55900000000025,
"QED": 0.3414043964343325
} | C28H31NO4 | ['[3*]OC', '[1*]C(=O)CCC(=[7*])c1ccccc1', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[1*]C(=O)CCC(=[7*])c1ccccc1', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)CCC(=[7*])c1ccccc1', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', ['7', '7']]] |
[N-]=[N+]=NC1OC(=O)C(Cl)=C1N=P(c1ccccc1)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.000753600000003,
"LogP": 4.807700000000004,
"Molecular Weight": 434.8230000000001,
"QED": 0.189574481065199
} | C22H16ClN4O2P | ['[N-]=[N+]=NC1OC(=O)C(Cl)=C1N=P(c1ccccc1)(c1ccccc1)c1ccccc1'] | [] |
CN(CC1CCCCO1)C(=O)c1cccc(-n2cnnc2)c1 | {
"ESOL (logS)": -5.5345364,
"LogP": 1.9083999999999999,
"Molecular Weight": 300.362,
"QED": 0.8651396010203516
} | C16H20N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCCO1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COCC(NC(=O)Nc1cnccc1C)c1ccc(C)o1 | {
"ESOL (logS)": -6.7022802000000015,
"LogP": 2.8006400000000014,
"Molecular Weight": 289.3350000000001,
"QED": 0.8870391030063658
} | C15H19N3O3 | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnccc1C', '[14*]c1ccc(C)o1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[4*]CC([4*])[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
CC(=O)NC(CC(=O)NC(C)C)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.561277200000001,
"LogP": 2.4319000000000006,
"Molecular Weight": 282.771,
"QED": 0.8713524750414312
} | C14H19ClN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[4*]C(C)C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(CSc1cn[nH]n1)NCCc1ccccc1 | {
"ESOL (logS)": -6.301586599999999,
"LogP": 1.2556999999999998,
"Molecular Weight": 262.338,
"QED": 0.768774028504882
} | C12H14N4OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cn[nH]n1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1cn[nH]n1', ['11', '14']]] |
Cc1nn2c(nnc3c(=O)n(C(C)C)cnc32)c1-c1ccc(F)cc1 | {
"ESOL (logS)": -4.5494058,
"LogP": 2.5296200000000004,
"Molecular Weight": 338.346,
"QED": 0.561130710542256
} | C17H15FN6O | ['[9*]n1cnc2c(nnc3c([16*])c(C)nn32)c1=O', '[8*]C(C)C', '[16*]c1ccc(F)cc1'] | [['[8*]C(C)C', '[9*]n1cnc2c(nnc3c([16*])c(C)nn32)c1=O', ['8', '9']], ['[9*]n1cnc2c(nnc3c([16*])c(C)nn32)c1=O', '[16*]c1ccc(F)cc1', ['16', '16']]] |
O=C(Cc1csc(Cc2ccccc2)n1)NCc1cc[nH]n1 | {
"ESOL (logS)": -7.2798846,
"LogP": 2.3159,
"Molecular Weight": 312.398,
"QED": 0.733588057484639
} | C16H16N4OS | ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc[nH]n1'] | [['[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']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cl.Cl.NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1.[Zn+2] | {
"ESOL (logS)": -13.195859800000003,
"LogP": 4.960100000000003,
"Molecular Weight": 823.0640000000001,
"QED": 0.15821823050908163
} | C34H30Cl2N4O8S2Zn+2 | ['Cl', 'Cl', '[16*]c1ccc(S(N)(=O)=O)cc1', '[8*]C/N=C/c1coc2ccccc2c1=O', '[16*]c1ccc(S(N)(=O)=O)cc1', '[8*]C/N=C/c1coc2ccccc2c1=O', '[Zn+2]'] | [['[8*]C/N=C/c1coc2ccccc2c1=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']], ['[8*]C/N=C/c1coc2ccccc2c1=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(CNc2cc3c4c(ccc5c4c2C(=O)N(CCCN(C)C)C5=O)C(=O)N(CCCN(C)C)C3=O)nn1 | {
"ESOL (logS)": -12.972603800000003,
"LogP": -0.7449999999999919,
"Molecular Weight": 735.7989999999999,
"QED": 0.12874216850964237
} | C35H45N9O9 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[8*]CO', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[5*]N[5*]', '[10*]N1C(=O)c2ccc3c4c(c([16*])cc(c24)C1=O)C(=O)N([10*])C3=O', '[4*]CCC[8*]', '[5*]N(C)C', '[4*]CCC[8*]', '[5*]N(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C(=O)c2ccc3c4c(c([16*])cc(c24)C1=O)C(=O)N([10*])C3=O', ['5', '16']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1... |
O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1ccc(O)cc1 | {
"ESOL (logS)": -6.277798200000002,
"LogP": 3.655000000000002,
"Molecular Weight": 383.4110000000001,
"QED": 0.5644845636597217
} | C22H17N5O2 | ['[6*]C(=O)N1N=C(c2nc3ccccc3[nH]2)CC1[13*]', '[16*]c1ccncc1', '[16*]c1ccc(O)cc1'] | [['[6*]C(=O)N1N=C(c2nc3ccccc3[nH]2)CC1[13*]', '[16*]c1ccncc1', ['6', '16']], ['[6*]C(=O)N1N=C(c2nc3ccccc3[nH]2)CC1[13*]', '[16*]c1ccc(O)cc1', ['13', '16']]] |
O=C(O)c1ccccc1-c1ccc(-c2cc(=O)cc(N3CCOCC3)s2)cc1 | {
"ESOL (logS)": -7.349049800000003,
"LogP": 3.9771000000000027,
"Molecular Weight": 393.46400000000017,
"QED": 0.7263301904873166
} | C22H19NO4S | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)cc([14*])s1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1cc(=O)cc([14*])s1', ['5', '14']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1cc(=O)cc([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cn1c(=O)c2c(nc(N3CCCCC3)n2CC/[NH+]=C2\CCCN2)n(C)c1=O | {
"ESOL (logS)": -3.4482028000000033,
"LogP": -1.713499999999996,
"Molecular Weight": 374.46900000000016,
"QED": 0.6649057304611159
} | C18H28N7O2+ | ['[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[5*]N1CCCCC1', '[8*]CC/[NH+]=C1\\CCCN1'] | [['[5*]N1CCCCC1', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['5', '14']], ['[8*]CC/[NH+]=C1\\CCCN1', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
CCOc1ccc(-c2cc(CO)c(C)o2)c(OCC)c1 | {
"ESOL (logS)": -7.896432,
"LogP": 3.5447200000000016,
"Molecular Weight": 276.33199999999994,
"QED": 0.876337013630345
} | C16H20O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([16*])c(C)o1', '[8*]CO', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CO', '[14*]c1cc([16*])c(C)o1', ['8', '16']], ['[14*]c1cc([16*])c(C)o1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCCCCNS(=O)(=O)c1cccc(C(=O)N(C)C)c1 | {
"ESOL (logS)": -7.7759766,
"LogP": 1.8569000000000002,
"Molecular Weight": 298.408,
"QED": 0.7813278572059319
} | C14H22N2O3S | ['[4*]CCCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CC[C@@]1(CO[C@@H](O)C1)O2 | {
"ESOL (logS)": -3.3751510000000016,
"LogP": 2.7910000000000013,
"Molecular Weight": 350.4550000000001,
"QED": 0.6807174065618408
} | C20H30O5 | ['C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CC[C@@]1(CO[C@@H](O)C1)O2'] | [] |
O=[N+]([O-])c1ccc(F)cc1-c1ccsc1[N+](=O)[O-] | {
"ESOL (logS)": -5.516473,
"LogP": 3.3706000000000005,
"Molecular Weight": 268.225,
"QED": 0.6303393573341767
} | C10H5FN2O4S | ['[16*]c1cc(F)ccc1[N+](=O)[O-]', '[16*]c1ccsc1[N+](=O)[O-]'] | [['[16*]c1cc(F)ccc1[N+](=O)[O-]', '[16*]c1ccsc1[N+](=O)[O-]', ['16', '16']]] |
O=C(Nc1ccccc1)C1CCN(Cc2ccc3cc(F)ccc3c2)CC1 | {
"ESOL (logS)": -7.891825600000004,
"LogP": 4.829600000000005,
"Molecular Weight": 362.4480000000001,
"QED": 0.7209301826324782
} | C23H23FN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc2cc(F)ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc2cc(F)ccc2c1', ['8', '16']]] |
O/N=C(\CSc1ccccc1C(F)(F)F)c1cc(Cl)sc1Cl | {
"ESOL (logS)": -8.672640400000002,
"LogP": 6.044300000000002,
"Molecular Weight": 386.24700000000007,
"QED": 0.30058729974815385
} | C13H8Cl2F3NOS2 | ['[4*]C/C(=N\\O)c1cc(Cl)sc1Cl', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[4*]C/C(=N\\O)c1cc(Cl)sc1Cl', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
COCCOCCN1C[C@H](C(C)C)N(c2ccn3ncc(-c4ccc(-c5nc[nH]n5)cc4)c3n2)C1=O | {
"ESOL (logS)": -11.647451600000002,
"LogP": 3.1110000000000007,
"Molecular Weight": 490.5680000000002,
"QED": 0.33985156841678704
} | C25H30N8O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1C[C@H]([13*])N([10*])C1=O', '[8*]C(C)C', '[14*]c1ccn2ncc([16*])c2n1', '[16*]c1ccc([16*])cc1', '[14*]c1nc[nH]n1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[10*]N1C[C@H]([13*])N([10*])C1=O', ['8', '10']], ['[8*]C(C)C', '[10*]N1C[C@H]([13*])N([10*])C1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])N([10*])C1=O', '[14*]c1ccn2ncc([16*])c2n1', ['10... |
CCc1nc(CNc2ccc3[nH]nc(C(N)=O)c3c2)cs1 | {
"ESOL (logS)": -6.324989,
"LogP": 2.2927999999999997,
"Molecular Weight": 301.375,
"QED": 0.6732981725033622
} | C14H15N5OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[6*]C(N)=O', '[14*]c1n[nH]c2ccc([16*])cc12', ['6', '14']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN3CCN(CCCO)CC3)nc2N)cc1I | {
"ESOL (logS)": -11.663151800000001,
"LogP": 2.5261999999999993,
"Molecular Weight": 584.4590000000003,
"QED": 0.3615043250856989
} | C23H33IN6O4 | ['[3*]OC', '[16*]c1cc([16*])c(I)cc1[16*]', '[8*]C(C)C', '[3*]O[3*]', '[14*]c1ncc([16*])c(N)n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCCO'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(I)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(I)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncc([16*])c(N)n1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ... |
CCNC(=O)C(C)N1CCN(c2cccc(C(F)(F)F)c2)CC1 | {
"ESOL (logS)": -6.059829200000001,
"LogP": 2.3520000000000003,
"Molecular Weight": 329.36600000000004,
"QED": 0.9210280152524113
} | C16H22F3N3O | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -10.740648400000005,
"LogP": 4.373600000000004,
"Molecular Weight": 542.1420000000004,
"QED": 0.5096825217199433
} | C26H40ClN3O5S | ['[8*]CC', '[5*]N1[C@H]([13*])C[C@@H]([15*])C[C@@H]1[13*]', '[3*]OC', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[5*]N1[C@H]([13*])C[C@@H]([15*])C[C@@H]1[13*]', ['3', '15']], ['[5*]N1[C@H]([13*])C[C@@H]([15*])C[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N1CCCCC... |
CC(=O)NCc1nc(-c2ccc(Oc3ccccc3)cc2)no1 | {
"ESOL (logS)": -7.055765000000002,
"LogP": 3.165000000000002,
"Molecular Weight": 309.32500000000005,
"QED": 0.7830188294618454
} | C17H15N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)(C)OC(=O)N1CCN2C(=O)C(=O)NCC2C1 | {
"ESOL (logS)": -0.905049200000001,
"LogP": -0.4358999999999982,
"Molecular Weight": 269.301,
"QED": 0.6048952012515011
} | C12H19N3O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN2C(=O)C(=O)NCC2C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN2C(=O)C(=O)NCC2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
O=C(/C=C/c1ccc(Cl)cc1)Nc1nc(-c2cccs2)ns1 | {
"ESOL (logS)": -7.440979400000002,
"LogP": 4.571900000000002,
"Molecular Weight": 347.85200000000003,
"QED": 0.7030757834983192
} | C15H10ClN3OS2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', '[5*]N[5*]', '[14*]c1nsc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']], ['[14*]c1nsc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3nn(COP(=O)(O)O)c4ncccc34)c2=O)c1 | {
"ESOL (logS)": -10.287813000000003,
"LogP": 4.044280000000003,
"Molecular Weight": 555.7930000000001,
"QED": 0.3216121416458649
} | C21H14ClF3N5O6P | ['[16*]c1cc(Cl)cc(C#N)c1', '[3*]O[3*]', '[9*]n1ccc([16*])c([16*])c1=O', '[8*]C(F)(F)F', '[8*]C[8*]', '[9*]n1nc([14*])c2cccnc21', '[8*]COP(=O)(O)O'] | [['[3*]O[3*]', '[16*]c1cc(Cl)cc(C#N)c1', ['3', '16']], ['[3*]O[3*]', '[9*]n1ccc([16*])c([16*])c1=O', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccc([16*])c([16*])c1=O', ['8', '9']], ['[8*]COP(=O)(O)O', '[9*]n1nc([14*])c2cccnc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])c2cccnc21', ['8', '14']], ['[8*]C(F)(F)F', '[9*]n1ccc([... |
CCCCOc1cccc2oc(=O)ccc12 | {
"ESOL (logS)": -5.8274594,
"LogP": 2.9719000000000015,
"Molecular Weight": 218.25199999999995,
"QED": 0.5846759451403081
} | C13H14O3 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1cccc2oc(=O)ccc12'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2oc(=O)ccc12', ['3', '16']]] |
COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCCC2)o1 | {
"ESOL (logS)": -8.651492800000003,
"LogP": 3.7147000000000023,
"Molecular Weight": 391.48900000000026,
"QED": 0.7587929215434761
} | C20H25NO5S | ['[3*]OC', '[8*]CS(=O)(=O)c1ccccc1[16*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[8*]CS(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CS(=O)(=O)c1ccccc1[16*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CCOc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1 | {
"ESOL (logS)": -5.9086374,
"LogP": 1.6196,
"Molecular Weight": 281.337,
"QED": 0.9034981322368967
} | C12H15N3O3S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']]] |
Cc1ccc(C2CC(=O)c3cnc(N4CCc5ccccc5C4)nc3C2)cc1 | {
"ESOL (logS)": -6.030766200000002,
"LogP": 4.260420000000003,
"Molecular Weight": 369.46800000000013,
"QED": 0.6770673255290074
} | C24H23N3O | ['[16*]c1ccc(C)cc1', '[14*]c1ncc2c(n1)CC([15*])CC2=O', '[5*]N1CCc2ccccc2C1'] | [['[5*]N1CCc2ccccc2C1', '[14*]c1ncc2c(n1)CC([15*])CC2=O', ['5', '14']], ['[14*]c1ncc2c(n1)CC([15*])CC2=O', '[16*]c1ccc(C)cc1', ['15', '16']]] |
CCC(=O)N1c2ncnn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21 | {
"ESOL (logS)": -4.240343400000001,
"LogP": 3.252900000000002,
"Molecular Weight": 302.422,
"QED": 0.7998618981905343
} | C17H26N4O | ['[1*]C(=O)CC', '[5*]N1c2ncnn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21'] | [['[1*]C(=O)CC', '[5*]N1c2ncnn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21', ['1', '5']]] |
Nc1c(F)cccc1C(=O)NC1(c2ccccc2)CC1 | {
"ESOL (logS)": -5.252913400000001,
"LogP": 2.827000000000001,
"Molecular Weight": 270.3070000000001,
"QED": 0.842569641880883
} | C16H15FN2O | ['[16*]c1cccc(F)c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1N', ['6', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(Nc1cccc(F)c1)C1CC(=O)N(Cc2ccccc2)C1 | {
"ESOL (logS)": -6.3106598,
"LogP": 2.812900000000001,
"Molecular Weight": 312.344,
"QED": 0.9435553808588409
} | C18H17FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)c1ccccc1NC(=O)CSc1ccccn1 | {
"ESOL (logS)": -7.531234000000001,
"LogP": 3.935800000000002,
"Molecular Weight": 286.4,
"QED": 0.846606378328372
} | C16H18N2OS | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
Cc1ccc(C(=O)NC(C)C(c2cccs2)N2CCOCC2)cc1 | {
"ESOL (logS)": -7.392217600000003,
"LogP": 3.2483200000000023,
"Molecular Weight": 344.48000000000025,
"QED": 0.9052063887575315
} | C19H24N2O2S | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C([4*])C', '[14*]c1cccs1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]C([8*])C([4*])C', '[14*]c1cccs1', ['8', '14']]] |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O... | {
"ESOL (logS)": -132.4055698,
"LogP": 5.795600000000091,
"Molecular Weight": 3555.5389999999884,
"QED": 0.02706585875023661
} | C172H301N31O45S | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]S[11*]', '[4*]CC([4*])C[4*]', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*... | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]',... |
Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCCC(C)C)c2ccccc23)c1 | {
"ESOL (logS)": -9.014598600000003,
"LogP": 4.185140000000003,
"Molecular Weight": 423.5420000000002,
"QED": 0.5002623718686983
} | C22H25N5O2S | ['[14*]c1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccccc12', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccccc12', ['5', '14']]] |
O=c1onc(-c2ccccn2)n1Cc1cccc2ccccc12 | {
"ESOL (logS)": -5.563464200000001,
"LogP": 3.099800000000002,
"Molecular Weight": 303.321,
"QED": 0.583259673202705
} | C18H13N3O2 | ['[9*]n1c([14*])noc1=O', '[14*]c1ccccn1', '[8*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[8*]C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']], ['[9*]n1c([14*])noc1=O', '[14*]c1ccccn1', ['14', '14']]] |
CCC(=O)N1CCN(c2oc(C=Cc3ccccc3)nc2C#N)CC1 | {
"ESOL (logS)": -6.304075400000002,
"LogP": 2.7752800000000013,
"Molecular Weight": 336.39500000000015,
"QED": 0.8581874789449336
} | C19H20N4O2 | ['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', '[7*]=Cc1nc(C#N)c([14*])o1', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[7*]=Cc1nc(C#N)c([14*])o1', ['5', '14']], ['[7*]=Cc1nc(C#N)c([14*])o1', '[7*]=Cc1ccccc1', ['7', '7']]] |
O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(I)cc1 | {
"ESOL (logS)": -9.5698614,
"LogP": 3.433200000000001,
"Molecular Weight": 438.217,
"QED": 0.3928448541787662
} | C18H15IO5 | ['[6*]C(=O)CC([8*])C(C(=O)O)C(=O)O', '[16*]c1ccccc1', '[16*]c1ccc(I)cc1'] | [['[6*]C(=O)CC([8*])C(C(=O)O)C(=O)O', '[16*]c1ccc(I)cc1', ['6', '16']], ['[6*]C(=O)CC([8*])C(C(=O)O)C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
CC(NCC(=O)Nc1cc(-n2cnnn2)ccc1F)c1ccncc1 | {
"ESOL (logS)": -6.738360999999999,
"LogP": 1.4856999999999998,
"Molecular Weight": 341.3500000000001,
"QED": 0.7048223997368342
} | C16H16FN7O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1cnnn1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(F)c([16*])c1', ['9', '16']]] |
CCN(Cc1ccccc1NC(=O)NCC1CC2CCC1C2)C(C)=O | {
"ESOL (logS)": -8.421521200000003,
"LogP": 3.612700000000003,
"Molecular Weight": 343.4710000000002,
"QED": 0.828677608701265
} | C20H29N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC2CCC1C2', '[1*]C(C)=O'] | [['[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*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*... |
CN(Cc1ccccn1)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1 | {
"ESOL (logS)": -8.176357400000002,
"LogP": 4.165500000000003,
"Molecular Weight": 388.4020000000001,
"QED": 0.5529083215562672
} | C22H17FN4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccccn1', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[6*]C(=O)O', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['5', '14']], ['[6*]C(=O)O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1nc2ccc([16*])cc2nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1noc(CCNC(=O)N(C2CC2)C(C)c2ccco2)n1 | {
"ESOL (logS)": -7.3136636,
"LogP": 2.4487200000000007,
"Molecular Weight": 304.35,
"QED": 0.8857609761226678
} | C15H20N4O3 | ['[14*]c1nc(C)no1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[15*]C1CC1', '[4*]C([8*])C', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]CC[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', ... |
Cc1csc(CNCCc2ccc(F)cc2)n1 | {
"ESOL (logS)": -6.669560000000001,
"LogP": 2.9229200000000013,
"Molecular Weight": 250.342,
"QED": 0.8253027735055026
} | C13H15FN2S | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1occc1S(=O)(=O)Cc1ncc(-c2ccccc2)o1 | {
"ESOL (logS)": -6.377361400000002,
"LogP": 3.216920000000002,
"Molecular Weight": 303.339,
"QED": 0.7395773099164686
} | C15H13NO4S | ['[8*]CS(=O)(=O)c1ccoc1C', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[8*]CS(=O)(=O)c1ccoc1C', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CNC(=O)c1cccc(NC(=O)N2CCc3ccccc3C2)n1 | {
"ESOL (logS)": -4.1939954,
"LogP": 2.0313999999999997,
"Molecular Weight": 310.357,
"QED": 0.8910738143519908
} | C17H18N4O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
Cc1csc(N2CCCN(C(=O)Cc3cccs3)CC2)n1 | {
"ESOL (logS)": -5.483604800000001,
"LogP": 2.7944200000000015,
"Molecular Weight": 321.47100000000006,
"QED": 0.8720616442076606
} | C15H19N3OS2 | ['[14*]c1nc(C)cs1', '[5*]N1CCCN([5*])CC1', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C1/C(=C/c2ccco2)SC(=S)N1c1cccc(Br)c1 | {
"ESOL (logS)": -6.1289952,
"LogP": 4.4479000000000015,
"Molecular Weight": 366.261,
"QED": 0.5810042517722704
} | C14H8BrNO2S2 | ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccco1', '[16*]c1cccc(Br)c1'] | [['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccco1', ['7', '7']], ['[7*]=C1SC(=S)N([10*])C1=O', '[16*]c1cccc(Br)c1', ['10', '16']]] |
CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(Cl)Cl)C(=O)C(N)=O | {
"ESOL (logS)": -10.918243400000001,
"LogP": 2.4299999999999993,
"Molecular Weight": 561.5070000000002,
"QED": 0.29103945928349184
} | C25H38Cl2N4O6 | ['[4*]C(CCC)C(=O)C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@H]2[C@@H]([C@H]1[13*])C2(Cl)Cl', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1C[C@H]2[C@@H]([C@H]1[13*])C2(Cl)Cl', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C(CCC)C(=O)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*... |
COc1cccc2cc(C(=O)NCC(F)(F)F)oc12 | {
"ESOL (logS)": -5.212007,
"LogP": 2.733500000000001,
"Molecular Weight": 273.21,
"QED": 0.9350524044472465
} | C12H10F3NO3 | ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', ['3', '16']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cccc([16*])c2o1', ['6', '14']]] |
CCN(CC)C(=O)CCC(=O)NCc1cccc(C)c1 | {
"ESOL (logS)": -7.9592426,
"LogP": 2.2598199999999995,
"Molecular Weight": 276.38,
"QED": 0.8301818977637804
} | C16H24N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -9.851407400000003,
"LogP": 2.736600000000001,
"Molecular Weight": 477.63700000000034,
"QED": 0.5012672960343167
} | C20H23N5O3S3 | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C',... |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)C(N)=O | {
"ESOL (logS)": -8.754172000000004,
"LogP": -0.16259999999999797,
"Molecular Weight": 486.55000000000024,
"QED": 0.3844616938028106
} | C23H26N4O6S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccc([16*])cc1', '[13*]C1CC(=O)NS1(=O)=O'] | [['[1*]C(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*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccc([16*])cc... |
CCOC(=O)N1CCC(c2nnc(C3CC3)o2)CC1 | {
"ESOL (logS)": -4.8131676,
"LogP": 2.2829000000000006,
"Molecular Weight": 265.313,
"QED": 0.8382672729652073
} | C13H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[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']], ['[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
Cn1cc(C(=O)Nc2ccc3c(c2)COC3)c(-c2cccs2)n1 | {
"ESOL (logS)": -5.843029600000001,
"LogP": 3.4311000000000016,
"Molecular Weight": 325.393,
"QED": 0.8024639814665943
} | C17H15N3O2S | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[14*]c1nn(C)cc1[16*]', '[14*]c1cccs1', ['14', '14']]] |
C[C@@H](c1ccco1)[NH+](Cc1ccccc1[N+](=O)[O-])C1CC1 | {
"ESOL (logS)": -7.3701708,
"LogP": 2.4963000000000006,
"Molecular Weight": 287.33900000000006,
"QED": 0.6556631327348054
} | C16H19N2O3+ | ['[4*][C@H]([8*])C', '[14*]c1ccco1', '[5*][NH+]([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', '[15*]C1CC1'] | [['[4*][C@H]([8*])C', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*][NH+]([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*][C@H]([8*])C', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', ['8', '16']]] |
CCC(CO)NC(=O)NC(C)c1cccc(N2CCCC2=O)c1 | {
"ESOL (logS)": -7.089346000000001,
"LogP": 1.9445,
"Molecular Weight": 319.40500000000014,
"QED": 0.7493286096999643
} | C17H25N3O3 | ['[4*]C(CC)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
OCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1CCc1ccccc1)[C@@H]23 | {
"ESOL (logS)": -9.2135298,
"LogP": 3.5665000000000022,
"Molecular Weight": 356.55400000000003,
"QED": 0.7568268195480742
} | C23H36N2O | ['[8*]CCCCO', '[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', ['4', '5']], ['[8*]CCCCO', '[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)Nc1ccc2c(c1)C(=O)c1cc(CC(=O)O)ccc1SC2 | {
"ESOL (logS)": -5.739149600000001,
"LogP": 3.1088000000000013,
"Molecular Weight": 341.38800000000003,
"QED": 0.8960995711255144
} | C18H15NO4S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1cc([16*])ccc1SC2', '[8*]CC(=O)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1cc([16*])ccc1SC2', ['5', '16']], ['[8*]CC(=O)O', '[16*]c1ccc2c(c1)C(=O)c1cc([16*])ccc1SC2', ['8', '16']]] |
CCn1nnc2cc(C(=O)Nc3cccc(C)c3C(=O)OC)ccc21 | {
"ESOL (logS)": -6.198943000000002,
"LogP": 2.798520000000001,
"Molecular Weight": 338.3670000000001,
"QED": 0.7393441623566017
} | C18H18N4O3 | ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', ['8', '9']]] |
C=C(c1ccc2ccccc2c1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1 | {
"ESOL (logS)": -8.040369400000003,
"LogP": 4.959800000000005,
"Molecular Weight": 394.46700000000016,
"QED": 0.4167604699593468
} | C24H26O5 | ['[7*]=C1CCC2(CC1)OCC(C(=C)c1ccc3ccccc3c1)OO2', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[7*]=C1CCC2(CC1)OCC(C(=C)c1ccc3ccccc3c1)OO2', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CN1C(=O)C(O)(Cc2nnn[nH]2)c2ccccc21 | {
"ESOL (logS)": -2.1305324,
"LogP": -0.39360000000000017,
"Molecular Weight": 245.24200000000002,
"QED": 0.7507166930995451
} | C11H11N5O2 | ['[8*]CC1(O)C(=O)N(C)c2ccccc21', '[14*]c1nnn[nH]1'] | [['[8*]CC1(O)C(=O)N(C)c2ccccc21', '[14*]c1nnn[nH]1', ['8', '14']]] |
Cc1cc(C(=O)NCCc2nccc(-c3ccccc3)n2)c(=O)[nH]c1C | {
"ESOL (logS)": -6.829498400000001,
"LogP": 2.42124,
"Molecular Weight": 348.4060000000001,
"QED": 0.7411360726052477
} | C20H20N4O2 | ['[16*]c1cc(C)c(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)c(C)[nH]c1=O', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COC(=O)C1CN(C(=O)c2cc(F)cc(F)c2)c2ccccc2O1 | {
"ESOL (logS)": -4.726126000000001,
"LogP": 2.5456000000000003,
"Molecular Weight": 333.29,
"QED": 0.7927806799156796
} | C17H13F2NO4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccccc21', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccccc21', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']]] |
O=C1COc2ccc(C(=O)COC(=O)c3cccnc3Cl)cc2N1 | {
"ESOL (logS)": -5.8142292,
"LogP": 2.1056,
"Molecular Weight": 346.72599999999994,
"QED": 0.5173332261182807
} | C16H11ClN2O5 | ['[16*]c1ccc2c(c1)NC(=O)CO2', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1Cl', ['6', '16']]] |
Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1Oc1ccccc1CC2 | {
"ESOL (logS)": -6.212581200000005,
"LogP": 6.5662000000000065,
"Molecular Weight": 424.4960000000002,
"QED": 0.33530963146721793
} | C28H24O4 | ['Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1Oc1ccccc1CC2'] | [] |
Cc1nccn1-c1cc(C(=O)N(CC2CC2)C2CCCCC2)ccn1 | {
"ESOL (logS)": -7.743611600000002,
"LogP": 3.760620000000003,
"Molecular Weight": 338.4550000000001,
"QED": 0.8338882185974246
} | C20H26N4O | ['[9*]n1ccnc1C', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1ccnc1C', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
O=C1NC(=S)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1 | {
"ESOL (logS)": -5.9617830000000005,
"LogP": 4.724700000000001,
"Molecular Weight": 321.81000000000006,
"QED": 0.6414050630675834
} | C14H8ClNO2S2 | ['[7*]=C1SC(=O)NC1=S', '[7*]=Cc1ccc([14*])o1', '[16*]c1ccccc1Cl'] | [['[7*]=C1SC(=O)NC1=S', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CCc1onc(C)c1NC(=O)C1CCCN(CC(F)(F)F)C1 | {
"ESOL (logS)": -6.187506000000001,
"LogP": 2.7582200000000014,
"Molecular Weight": 319.32699999999994,
"QED": 0.9269404056983152
} | C14H20F3N3O2 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
CCS(=O)(=O)NCc1nc2ccccc2s1 | {
"ESOL (logS)": -5.1528104,
"LogP": 1.7355999999999998,
"Molecular Weight": 256.35200000000003,
"QED": 0.9060631573182267
} | C10H12N2O2S2 | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
Cc1cc(N)cn2c(-c3ccc(Cl)cc3)nnc12 | {
"ESOL (logS)": -3.706416000000001,
"LogP": 2.9403200000000007,
"Molecular Weight": 258.71200000000005,
"QED": 0.7301103527360501
} | C13H11ClN4 | ['[14*]c1nnc2c(C)cc(N)cn12', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1nnc2c(C)cc(N)cn12', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1O | {
"ESOL (logS)": -6.5684988,
"LogP": 2.3129200000000005,
"Molecular Weight": 317.31600000000003,
"QED": 0.8299038266578175
} | C17H16FNO4 | ['[16*]c1cccc(C)c1O', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COCCCNc1ncnc2c1cnn2-c1cccc(Cl)c1 | {
"ESOL (logS)": -7.626135000000001,
"LogP": 2.917300000000001,
"Molecular Weight": 317.7800000000001,
"QED": 0.7081252988395565
} | C15H16ClN5O | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C2CCCCC2)cc1 | {
"ESOL (logS)": -9.628899000000004,
"LogP": 4.009500000000003,
"Molecular Weight": 410.4700000000003,
"QED": 0.6729088520385181
} | C23H26N2O5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', ... |
O=C(Nc1ccccc1)N1N=C(c2ccc(F)cc2)CC1c1ccc(F)cc1 | {
"ESOL (logS)": -7.571082800000003,
"LogP": 5.348000000000003,
"Molecular Weight": 377.39400000000006,
"QED": 0.6571667460561018
} | C22H17F2N3O | ['[1*]C(=O)N1N=C(c2ccc(F)cc2)CC1[13*]', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)N1N=C(c2ccc(F)cc2)CC1[13*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)N1N=C(c2ccc(F)cc2)CC1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(=O)C(F)(F)F)CC3)cc(-c3ccccc3)n2)CC1 | {
"ESOL (logS)": -16.750874600000003,
"LogP": 4.362500000000004,
"Molecular Weight": 719.7579999999999,
"QED": 0.27079580434606987
} | C35H44F3N5O8 | ['[4*]CCCCC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cc([14*])n1', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(F)(F)F', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]... |
CN(C)c1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1 | {
"ESOL (logS)": -5.8054635999999995,
"LogP": 2.3314000000000004,
"Molecular Weight": 322.368,
"QED": 0.7706311671855698
} | C18H18N4O2 | ['[5*]N(C)C', '[14*]c1ccc2c(O)c([16*])cnc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1ccc2c(O)c([16*])cnc2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc2c(O)c([16*])cnc2n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1ccc(Cl)cc1 | {
"ESOL (logS)": -14.672942600000006,
"LogP": 6.5189000000000075,
"Molecular Weight": 449.03800000000024,
"QED": 0.33849576105367013
} | C28H33ClN2O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', '[4*]C[8*]', '[15*]C1CC1[15*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1[15*]', ['8',... |
Cc1cnc(C(=O)NCC(C)Cn2nc(C)cc2C)cn1 | {
"ESOL (logS)": -5.974285200000001,
"LogP": 1.6644599999999998,
"Molecular Weight": 287.367,
"QED": 0.9075067612230849
} | C15H21N5O | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
O=C(NC1CCCCC1)c1ccc(Cn2cccn2)cc1 | {
"ESOL (logS)": -6.179082000000001,
"LogP": 2.993900000000002,
"Molecular Weight": 283.37500000000006,
"QED": 0.9373248738231019
} | C17H21N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1c(Nc2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O | {
"ESOL (logS)": -8.427279400000003,
"LogP": 5.791120000000004,
"Molecular Weight": 372.3990000000001,
"QED": 0.4758031480958002
} | C23H17FN2O2 | ['[14*]c1nc2ccc(F)cc2c([16*])c1C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[5*]N[5*]', '[14*]c1nc2ccc(F)cc2c([16*])c1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1nc2ccc(F)cc2c([16*])c1C', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cccc(NC(=O)CSc2nncn2C(C)C)n1 | {
"ESOL (logS)": -6.329284600000001,
"LogP": 2.29322,
"Molecular Weight": 291.38000000000005,
"QED": 0.8556765027136232
} | C13H17N5OS | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[8*]C(C)C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C1c1ccc(C#N)cc1C(=O)NCC(C)(C)N | {
"ESOL (logS)": -9.936567800000004,
"LogP": 4.520280000000004,
"Molecular Weight": 527.5470000000003,
"QED": 0.5725584559774913
} | C27H28F3N5O3 | ['[10*]N1C(=O)N(C)C([13*])C(C(C)=O)=C1C', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)(C)N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1C(=O)N(C)C([13*])C(C(C)=O)=C1C', '[16*]c1cccc([16*])c1', ['10', '16']], ['[10*]N1C(=O)N(C)C([13*])C(C(C)=O)=... |
Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCc3ccccc3)c3ccccc32)n1 | {
"ESOL (logS)": -11.022479200000003,
"LogP": 4.048140000000003,
"Molecular Weight": 522.6050000000002,
"QED": 0.35979645472179034
} | C31H30N4O4 | ['[14*]c1nc(C)cc(C)n1', '[3*]O[3*]', '[4*][C@H](C(=O)O)[C@@]1(c2ccccc2)NCC(=O)N(CC[8*])c2ccccc21', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*][C@H](C(=O)O)[C@@]1(c2ccccc2)NCC(=O)N(CC[8*])c2ccccc21', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)cc(C)n1', ['3', '14']], ['[4*][C@H](C(=O)O)[C@@]1(c2ccccc2)NCC(=O)N(CC[8*])c2ccccc21', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNC(=O)CCNCCOCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -23.631518600000007,
"LogP": 3.1633000000000133,
"Molecular Weight": 1209.4579999999999,
"QED": 0.06202130276255746
} | C60H97FN6O18 | ['[8*]CC', '[13*][C@@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@@H](C)[C@@H]([15*])[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', ... | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['... |
CNC(=O)C(C)NC(=O)c1sccc1C1CC1 | {
"ESOL (logS)": -4.973075799999999,
"LogP": 1.4897999999999996,
"Molecular Weight": 252.33899999999997,
"QED": 0.8526598735885291
} | C12H16N2O2S | ['[5*]NC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[15*]C1CC1', '[14*]c1sccc1[16*]', ['15', '16']]] |
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