smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cccnc1N(C)C(=O)c1scnc1C1CC1 | {
"ESOL (logS)": -5.965473000000001,
"LogP": 2.700700000000001,
"Molecular Weight": 289.36000000000007,
"QED": 0.8680876033195223
} | C14H15N3O2S | ['[3*]OC', '[14*]c1ncccc1[16*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
O=C(c1n[nH]c(=O)c2ccccc12)N(Cc1ccco1)C1CCCC1 | {
"ESOL (logS)": -6.515442800000002,
"LogP": 3.1011000000000015,
"Molecular Weight": 337.3790000000002,
"QED": 0.7932161139997777
} | C19H19N3O3 | ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -9.637634800000004,
"LogP": 4.936200000000004,
"Molecular Weight": 426.42400000000015,
"QED": 0.41092408886751913
} | C26H18O6 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']]] |
CCCC(=O)N1CCCC1C(=O)OCc1ccoc1C | {
"ESOL (logS)": -6.5339448,
"LogP": 2.422320000000001,
"Molecular Weight": 279.336,
"QED": 0.7766130798326862
} | C15H21NO4 | ['[1*]C(=O)CCC', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
Cn1cc(C(=O)CSc2nnc(Cc3cccs3)n2C)cn1 | {
"ESOL (logS)": -7.1901574,
"LogP": 2.1759000000000004,
"Molecular Weight": 333.442,
"QED": 0.5108516469069325
} | C14H15N5OS2 | ['[16*]c1cnn(C)c1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[8*]C[8*]', '[14*]c1cccs1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
Cc1csc([C@@H](NC(=O)Cc2ccc(C)c(O)c2)C2CC2)n1 | {
"ESOL (logS)": -7.169431400000002,
"LogP": 3.275540000000002,
"Molecular Weight": 316.42600000000004,
"QED": 0.8896480470222279
} | C17H20N2O2S | ['[14*]c1nc(C)cs1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)c(O)c1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)c(O)c1', ['8', '16']]] |
Cc1cccc(C(=O)NCCCN(C)c2ccccc2)n1 | {
"ESOL (logS)": -7.4401066,
"LogP": 2.646320000000001,
"Molecular Weight": 283.375,
"QED": 0.8289828172204963
} | C17H21N3O | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']]] |
N#CC(=CC=Cc1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -6.6241646,
"LogP": 3.6844800000000015,
"Molecular Weight": 306.28099999999995,
"QED": 0.34201327005965604
} | C16H10N4O3 | ['[7*]=C(C#N)c1nc2ccccc2[nH]1', '[7*]=CC=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])o1'] | [['[7*]=C(C#N)c1nc2ccccc2[nH]1', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])o1', ['7', '7']]] |
COc1ccccc1-n1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21 | {
"ESOL (logS)": -7.4704868000000015,
"LogP": 3.0733000000000015,
"Molecular Weight": 417.46900000000016,
"QED": 0.5171614205222971
} | C23H23N5O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1c(N)c([16*])c2nc3ccccc3nc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(N)c([16*])c2nc3ccccc3nc21', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[9*]n1c(N)c([16*])c2nc3ccccc3nc21', '[16*]c1ccccc1[16*]', ['9', '16']]] |
COc1ccc(OC)c(Nc2ncc(N)cc2C)c1 | {
"ESOL (logS)": -5.6675184000000005,
"LogP": 2.7330200000000007,
"Molecular Weight": 259.30899999999997,
"QED": 0.8831263546581003
} | C14H17N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[14*]c1ncc(N)cc1C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(N)cc1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
O=C(Cn1cccn1)N(CC1CCCO1)c1ccncc1 | {
"ESOL (logS)": -5.924166,
"LogP": 1.4903,
"Molecular Weight": 286.3349999999999,
"QED": 0.8352672086749546
} | C15H18N4O2 | ['[1*]C(=O)C[8*]', '[9*]n1cccn1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1ccc(S(=O)(=O)N(C)Cc2nnnn2C2CC2)cc1 | {
"ESOL (logS)": -5.7661354000000005,
"LogP": 1.1371199999999997,
"Molecular Weight": 307.3790000000001,
"QED": 0.8270794341437923
} | C13H17N5O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']]] |
COc1ccc2c(c1)CC1CN(CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CCN1C2 | {
"ESOL (logS)": -13.112856800000003,
"LogP": 5.5068000000000055,
"Molecular Weight": 581.5439999999999,
"QED": 0.32651689269595485
} | C31H34Cl2N4O3 | ['[3*]OC', '[5*]N1CCN2Cc3ccc([16*])cc3CC2C1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCN2Cc3ccc([16*])cc3CC2C1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN2Cc3ccc([16*])cc3CC2C1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*... |
O=S(=O)(c1ccc2c(c1)CCCC2)N1CCNCC1 | {
"ESOL (logS)": -3.5247956,
"LogP": 1.1593,
"Molecular Weight": 280.393,
"QED": 0.8841941564824052
} | C14H20N2O2S | ['[12*]S(=O)(=O)c1ccc2c(c1)CCCC2', '[5*]N1CCNCC1'] | [['[5*]N1CCNCC1', '[12*]S(=O)(=O)c1ccc2c(c1)CCCC2', ['5', '12']]] |
CCOC(=O)C(=NN(C)c1ncccc1N)C(=O)OCC | {
"ESOL (logS)": -5.8775142,
"LogP": 0.5821999999999999,
"Molecular Weight": 294.3110000000001,
"QED": 0.35372945594659144
} | C13H18N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(=NN(C)c1ncccc1N)C([1*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C(=NN(C)c1ncccc1N)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=NN(C)c1ncccc1N)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']]] |
CSc1n[nH]c2ncnc(NCC(=O)N3CCCCC3)c12 | {
"ESOL (logS)": -5.116145,
"LogP": 1.4991999999999999,
"Molecular Weight": 306.3950000000001,
"QED": 0.8324968955035484
} | C13H18N6OS | ['[11*]SC', '[14*]c1ncnc2[nH]nc([14*])c12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2[nH]nc([14*])c12', ['5', '14']], ['[11*]SC', '[14*]c1ncnc2[nH]nc([14*])c12', ['11', '14']]] |
CN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1 | {
"ESOL (logS)": -13.527687000000002,
"LogP": 3.0443000000000016,
"Molecular Weight": 713.1899999999999,
"QED": 0.2492677936265529
} | C33H39ClF2N10O4 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[9... |
CCC(C)OC(=O)c1cnn(C(C)CC)c1C1CC1 | {
"ESOL (logS)": -7.9777718,
"LogP": 3.6868000000000025,
"Molecular Weight": 264.36899999999997,
"QED": 0.7360013793275685
} | C15H24N2O2 | ['[4*]C(C)CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[8*]C(C)CC', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]C(C)CC', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']]] |
O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc(Cl)cc4)C(=O)N32)C(O)O1 | {
"ESOL (logS)": -5.1877212,
"LogP": 0.13450000000000106,
"Molecular Weight": 477.9010000000001,
"QED": 0.4143434722729234
} | C22H24ClN3O7 | ['[15*][C@H]1CC(=O)OC1O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1COC[C@@H]2C/C=C\\C[C@H]([15*])C(=O)N21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC(=O)OC1O', ['5', '15']], ['[5*]N[5*]', '[13*][C@@H]1COC[C@@H]2C/C=C\\C[C@H]([15*])C(=O)N21', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1COC[C@@H]2C/C=C\\C[C@H]([15*])C(=O)N21', ['6', '13']], ['[1*]C([6... |
C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N3CCC[C@H]3C(=O)O)C(C)C)[C@@H](C)O)C2=O)cc(OC)c1OC | {
"ESOL (logS)": -50.89858869999998,
"LogP": 1.8239699999999752,
"Molecular Weight": 2062.4979999999996,
"QED": 0.008511255423862194
} | C101H140N22O21S2 | ['[4*]CC=C', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]CCC[8*]', '[11*]S[11*]', '[10*]N1C(=O)CC([15*])C1=O', '[1*]C(=O)CCCCC[8*]', '[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*]c1cnc[nH]1', '[5*]N[5*]'... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[8*]', '[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[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13... |
COc1ccc(OC)c(-c2cn3ccc(C)c(N)c3n2)c1 | {
"ESOL (logS)": -5.2533978,
"LogP": 2.9091200000000006,
"Molecular Weight": 283.331,
"QED": 0.8025144449205344
} | C16H17N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[14*]c1cn2ccc(C)c(N)c2n1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1cn2ccc(C)c(N)c2n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 | {
"ESOL (logS)": -5.997996800000001,
"LogP": 3.8089200000000023,
"Molecular Weight": 290.706,
"QED": 0.6898740510557085
} | C14H11ClN2O3 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])ccc1Cl', ['6', '16']]] |
Clc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccco2)c(Cl)c1 | {
"ESOL (logS)": -9.798830200000003,
"LogP": 6.394300000000004,
"Molecular Weight": 402.32600000000014,
"QED": 0.3918429107616029
} | C20H15Cl2N2OS+ | ['[16*]c1ccc(Cl)cc1Cl', '[8*]C[n+]1c([14*])csc1[14*]', '[5*]N[5*]', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[5*]N[5*]', '[8*]C[n+]1c([14*])csc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C[n+]1c([14*])csc1[14*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C[n+]1c([14*])csc1[14*]', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
CN1c2c(nn(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O | {
"ESOL (logS)": -9.120943400000005,
"LogP": 6.541500000000006,
"Molecular Weight": 538.0320000000002,
"QED": 0.27759143834845074
} | C29H20ClN5O2S | ['[9*]n1nc2c(c1[14*])N(C)S(=O)(=O)c1ccccc1-2', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(Cl)ccc2[nH]1', '[16*]c1ccccc1'] | [['[9*]n1nc2c(c1[14*])N(C)S(=O)(=O)c1ccccc1-2', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[14*]c1nc2cc(Cl)ccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[9*]n1nc2c(c1[14*])N(C)S(=O)(=O)c1ccccc1-2', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NC1CCCc2c1cnn2-c1ccccc1)c1onc2c1CCCC2 | {
"ESOL (logS)": -6.145379600000004,
"LogP": 3.5465000000000027,
"Molecular Weight": 362.4330000000003,
"QED": 0.7733051537422623
} | C21H22N4O2 | ['[1*]C([6*])=O', '[5*]NC1CCCc2c1cnn2[9*]', '[16*]c1ccccc1', '[14*]c1onc2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2c1cnn2[9*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1onc2c1CCCC2', ['6', '14']], ['[5*]NC1CCCc2c1cnn2[9*]', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccc2c3oc(C(=O)N4CCOCC4)cc3n(C(=O)OC(C)C)c2c1 | {
"ESOL (logS)": -5.464205600000001,
"LogP": 3.5614200000000027,
"Molecular Weight": 370.4050000000001,
"QED": 0.68950894844859
} | C20H22N2O5 | ['[1*]C(=O)n1c2cc(C)ccc2c2oc([14*])cc21', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)n1c2cc(C)ccc2c2oc([14*])cc21', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[1*]C(=O)n1c2cc(C)ccc2c2oc([14*])cc21', ['6', '14']]] |
Cc1ccc(/C(=N/O)N2CCC(C)CC2)c(Oc2cccc(F)c2)n1 | {
"ESOL (logS)": -6.4982380000000015,
"LogP": 4.1891200000000035,
"Molecular Weight": 343.402,
"QED": 0.3928782782744627
} | C19H22FN3O2 | ['[14*]c1nc(C)ccc1/C(=N/O)N1CCC(C)CC1', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[14*]c1nc(C)ccc1/C(=N/O)N1CCC(C)CC1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']]] |
Oc1ccc(-c2nnc(-c3ccc(O)c(O)c3)o2)cc1O | {
"ESOL (logS)": -3.7710866000000003,
"LogP": 2.2260000000000004,
"Molecular Weight": 286.24300000000005,
"QED": 0.5329625065339253
} | C14H10N2O5 | ['[16*]c1ccc(O)c(O)c1', '[14*]c1nnc([14*])o1', '[16*]c1ccc(O)c(O)c1'] | [['[14*]c1nnc([14*])o1', '[16*]c1ccc(O)c(O)c1', ['14', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(O)c(O)c1', ['14', '16']]] |
O=C(O)c1cc(O)c2ccc([N+](=O)[O-])cc2n1 | {
"ESOL (logS)": -3.2843193999999993,
"LogP": 1.5467999999999997,
"Molecular Weight": 234.16699999999997,
"QED": 0.6013841223047661
} | C10H6N2O5 | ['[6*]C(=O)O', '[14*]c1cc(O)c2ccc([N+](=O)[O-])cc2n1'] | [['[6*]C(=O)O', '[14*]c1cc(O)c2ccc([N+](=O)[O-])cc2n1', ['6', '14']]] |
COc1cc2c3c(c(=O)oc2c(C2OCCCO2)c1O)CNCC3 | {
"ESOL (logS)": -3.7934,
"LogP": 1.5883999999999998,
"Molecular Weight": 333.3400000000001,
"QED": 0.8066082090426787
} | C17H19NO6 | ['[3*]OC', '[16*]c1cc2c3c(c(=O)oc2c([16*])c1O)CNCC3', '[13*]C1OCCCO1'] | [['[3*]OC', '[16*]c1cc2c3c(c(=O)oc2c([16*])c1O)CNCC3', ['3', '16']], ['[13*]C1OCCCO1', '[16*]c1cc2c3c(c(=O)oc2c([16*])c1O)CNCC3', ['13', '16']]] |
CC(C)NC(=O)Cn1ncnc1-c1ccccc1Cl | {
"ESOL (logS)": -5.5357596,
"LogP": 2.123099999999999,
"Molecular Weight": 278.74300000000005,
"QED": 0.9318782563178892
} | C13H15ClN4O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncnc1[14*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncnc1[14*]', ['8', '9']], ['[9*]n1ncnc1[14*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
CN(C)c1nc(N)nc(COc2cccc(N)c2)n1 | {
"ESOL (logS)": -4.2488962,
"LogP": 0.6809999999999996,
"Molecular Weight": 260.301,
"QED": 0.7789213326453474
} | C12H16N6O | ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(N)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
CC(C)c1cc(C(=O)N2CCOCC2)c(O)cc1O | {
"ESOL (logS)": -3.635883799999999,
"LogP": 1.6935999999999998,
"Molecular Weight": 265.3089999999999,
"QED": 0.8534569568800867
} | C14H19NO4 | ['[8*]C(C)C', '[16*]c1cc([16*])c(O)cc1O', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(O)cc1O', ['6', '16']], ['[8*]C(C)C', '[16*]c1cc([16*])c(O)cc1O', ['8', '16']]] |
Cc1cccc(NC(=O)N2CCCC(C(=O)NC(C)C(N)=O)C2)c1 | {
"ESOL (logS)": -5.239124400000001,
"LogP": 1.2289199999999998,
"Molecular Weight": 332.4040000000001,
"QED": 0.7720408851423749
} | C17H24N4O3 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
O=C(c1ccco1)N1CCC2(C=Cc3ccccc3O2)CC1 | {
"ESOL (logS)": -4.330021600000002,
"LogP": 3.3602000000000025,
"Molecular Weight": 295.3380000000001,
"QED": 0.8098949632049464
} | C18H17NO3 | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCC2(C=Cc3ccccc3O2)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(C=Cc3ccccc3O2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
S=c1[nH]c2ccc(Br)cc2c(=S)n1-c1ccccc1 | {
"ESOL (logS)": -5.744974000000002,
"LogP": 5.180080000000003,
"Molecular Weight": 349.278,
"QED": 0.6112233465648728
} | C14H9BrN2S2 | ['[9*]n1c(=S)[nH]c2ccc(Br)cc2c1=S', '[16*]c1ccccc1'] | [['[9*]n1c(=S)[nH]c2ccc(Br)cc2c1=S', '[16*]c1ccccc1', ['9', '16']]] |
O=C(Nc1nc2ccc(F)cn2n1)C1C2CCCCC21 | {
"ESOL (logS)": -4.103806799999999,
"LogP": 2.2431,
"Molecular Weight": 274.299,
"QED": 0.913301444879212
} | C14H15FN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', '[15*]C1C2CCCCC12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1C2CCCCC12', ['6', '15']]] |
Cc1ccc(-c2nn(CCC(N)=O)c(=O)c3ccccc23)cc1 | {
"ESOL (logS)": -5.7914002,
"LogP": 2.24732,
"Molecular Weight": 307.353,
"QED": 0.8026796808135668
} | C18H17N3O2 | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])c2ccccc2c1=O', '[8*]CCC(N)=O'] | [['[8*]CCC(N)=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']], ['[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COC(=O)CCCNC(=O)c1cn(C)nc1-c1ccc(F)cc1F | {
"ESOL (logS)": -7.265850199999999,
"LogP": 2.0482999999999993,
"Molecular Weight": 337.326,
"QED": 0.646696274975009
} | C16H17F2N3O3 | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccc(F)cc1F', ['14', '16']]] |
Cn1c(C(F)(F)F)nc2cc3c(cc21)OCCO3 | {
"ESOL (logS)": -2.6657127999999997,
"LogP": 2.3632999999999997,
"Molecular Weight": 258.199,
"QED": 0.7274418234323817
} | C11H9F3N2O2 | ['[14*]c1nc2cc3c(cc2n1C)OCCO3', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1nc2cc3c(cc2n1C)OCCO3', ['8', '14']]] |
N[C@@H](Cc1c[nH]cn1)C(=O)CSc1ccc(F)cc1 | {
"ESOL (logS)": -6.737307999999999,
"LogP": 1.78,
"Molecular Weight": 279.34,
"QED": 0.790653416372264
} | C13H14FN3OS | ['[4*]CC(=O)[C@@H](N)C[8*]', '[14*]c1c[nH]cn1', '[11*]S[11*]', '[16*]c1ccc(F)cc1'] | [['[4*]CC(=O)[C@@H](N)C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)[C@@H](N)C[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1', ['11', '16']]] |
CSCC(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 | {
"ESOL (logS)": -6.687290600000001,
"LogP": 2.5951000000000004,
"Molecular Weight": 448.44800000000015,
"QED": 0.5239535744699718
} | C16H15F3N4O4S2 | ['[11*]SC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]SC', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', ['8', '16']]] |
CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N(C)C)nn12 | {
"ESOL (logS)": -10.678896600000002,
"LogP": 4.373200000000003,
"Molecular Weight": 423.5130000000001,
"QED": 0.5010131974635882
} | C24H29N3O4 | ['[8*]CCC', '[14*]c1cc([16*])c2c([16*])c([16*])c([14*])n2n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[16*]c1ccccc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N(C)C', '[14*]c1cc([16*])c2c([16*])c([16*])c([14*])n2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c([16*])c([16*])c([14*])n2n1', ['6', '16']... |
COc1ccc(OC)c(C(=O)c2cccc(N)c2C)c1 | {
"ESOL (logS)": -5.932173800000001,
"LogP": 2.825420000000001,
"Molecular Weight": 271.316,
"QED": 0.6858136028437791
} | C16H17NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[6*]C([6*])=O', '[16*]c1cccc(N)c1C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccc(N)c1C', ['6', '16']]] |
Cc1noc(C2CCCN(S(=O)(=O)c3cn(C)cn3)C2)n1 | {
"ESOL (logS)": -3.9567619999999994,
"LogP": 0.6798200000000001,
"Molecular Weight": 311.367,
"QED": 0.8270946993481832
} | C12H17N5O3S | ['[14*]c1nc(C)no1', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cn(C)cn1'] | [['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[14*]c1nc(C)no1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Fc1ccc(-c2n[nH]cc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 | {
"ESOL (logS)": -6.341358200000002,
"LogP": 4.855500000000003,
"Molecular Weight": 380.3860000000001,
"QED": 0.4205232725692018
} | C22H13FN6 | ['[16*]c1ccc(F)cc1', '[14*]c1n[nH]cc1[16*]', '[14*]c1nc2c3cccnc3c3ncccc3c2[nH]1'] | [['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nc2c3cccnc3c3ncccc3c2[nH]1', '[14*]c1n[nH]cc1[16*]', ['14', '16']]] |
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](C(C)C)NC1=O | {
"ESOL (logS)": -23.381579599999995,
"LogP": -3.5980000000000087,
"Molecular Weight": 1625.858,
"QED": 0.011617525695937304
} | C73H100N20O19S2 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](C(=O)O)[C@... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C(=O)O)[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[... |
COc1ccc(N(C)C(=O)CNC(=O)NCc2ccc(N)cc2)cc1 | {
"ESOL (logS)": -7.036821799999999,
"LogP": 1.7395999999999994,
"Molecular Weight": 342.39900000000006,
"QED": 0.6967464658316608
} | C18H22N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '1... |
O=[N+]([O-])/C=C/c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -4.394569200000001,
"LogP": 2.9528000000000016,
"Molecular Weight": 217.14599999999996,
"QED": 0.5641480574592023
} | C9H6F3NO2 | ['[16*]c1ccc(/C=C/[N+](=O)[O-])cc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc(/C=C/[N+](=O)[O-])cc1', ['8', '16']]] |
CNc1ncc(CN(C)C(=O)c2ccc3oc(C)cc3c2)cn1 | {
"ESOL (logS)": -6.1206390000000015,
"LogP": 2.8451200000000014,
"Molecular Weight": 310.357,
"QED": 0.8020513409065501
} | C17H18N4O2 | ['[5*]NC', '[14*]c1ncc([16*])cn1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc2oc(C)cc2c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]NC', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2oc(C)cc2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
CC[C@H](NC(=O)C[C@@H](C)Cc1ccc(Cl)cc1)c1c(C)nn(C)c1C | {
"ESOL (logS)": -9.851605600000003,
"LogP": 4.526540000000004,
"Molecular Weight": 361.91700000000014,
"QED": 0.7872380138842673
} | C20H28ClN3O | ['[4*][C@H]([8*])CC', '[5*]N[5*]', '[1*]C(=O)C[C@@H](C)C[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)C[C@@H](C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])CC', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[1*]C(=O)C[C@@H](C)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
N#Cc1cc(Oc2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)ccn1 | {
"ESOL (logS)": -7.607247600000002,
"LogP": 4.590880000000003,
"Molecular Weight": 383.3860000000001,
"QED": 0.553391143833106
} | C22H14FN5O | ['[16*]c1ccnc(C#N)c1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])c(F)c1', '[16*]c1cnc(N)nc1'] | [['[3*]O[3*]', '[16*]c1ccnc(C#N)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])c(F)c1', ['16', '16']], ['[16*]c1ccc([16*])c(F)c1', '[16*]c1cnc(N)nc1', ['16', '16']]] |
CS(=O)(=O)Nc1cccc(C(=O)c2cccc(NS(C)(=O)=O)c2)c1 | {
"ESOL (logS)": -7.148481199999999,
"LogP": 1.6605999999999999,
"Molecular Weight": 368.4360000000001,
"QED": 0.7537850884232359
} | C15H16N2O5S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
c1cc2nnnn2nc1NC1CCN(C2CC2)CC1 | {
"ESOL (logS)": -3.491305399999999,
"LogP": 0.5579999999999994,
"Molecular Weight": 259.317,
"QED": 0.8680514163582455
} | C12H17N7 | ['[14*]c1ccc2nnnn2n1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[15*]C1CC1'] | [['[5*]N[5*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N1CCC([15*])CC1', '[15*]C1CC1', ['5', '15']]] |
O=C(Nc1ccc(C(O)CO)cn1)c1cc2cc(Cl)ccc2[nH]1 | {
"ESOL (logS)": -5.900314799999999,
"LogP": 2.4943,
"Molecular Weight": 331.75899999999996,
"QED": 0.5900464317457611
} | C16H14ClN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[8*]C(O)CO', '[14*]c1cc2cc(Cl)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2[nH]1', ['6', '14']], ['[8*]C(O)CO', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
Cc1nn(C)c2c(Nc3cccc4ncccc34)ncnc12 | {
"ESOL (logS)": -4.525063600000001,
"LogP": 2.963520000000001,
"Molecular Weight": 290.33000000000004,
"QED": 0.6144211344958862
} | C16H14N6 | ['[14*]c1ncnc2c(C)nn(C)c12', '[5*]N[5*]', '[16*]c1cccc2ncccc12'] | [['[5*]N[5*]', '[14*]c1ncnc2c(C)nn(C)c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc2ncccc12', ['5', '16']]] |
Cc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc[nH]c(=O)c12 | {
"ESOL (logS)": -6.399447000000001,
"LogP": 2.918920000000001,
"Molecular Weight": 347.8270000000001,
"QED": 0.7616014886057979
} | C16H14ClN3O2S | ['[14*]c1sc2nc[nH]c(=O)c2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc2nc[nH]c(=O)c2c1C', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cn1nc(C2CC2)nc1-c1ccccc1Br | {
"ESOL (logS)": -4.813408600000002,
"LogP": 3.1220000000000017,
"Molecular Weight": 278.153,
"QED": 0.844599816957792
} | C12H12BrN3 | ['[14*]c1nc([14*])n(C)n1', '[15*]C1CC1', '[16*]c1ccccc1Br'] | [['[14*]c1nc([14*])n(C)n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1nc([14*])n(C)n1', '[16*]c1ccccc1Br', ['14', '16']]] |
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cc5nccnc5cn4)CC3)CN(C)[C@@H]1C2 | {
"ESOL (logS)": -6.050975600000001,
"LogP": 2.4173,
"Molecular Weight": 472.59300000000025,
"QED": 0.5795906230333673
} | C27H32N6O2 | ['[3*]OC', '[15*][C@@H]1C[C@@H]2Cc3c([16*])cccc3C[C@H]2N(C)C1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1cc2nccnc2cn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[15*][C@@H]1C[C@@H]2Cc3c([16*])cccc3C[C@H]2N(C)C1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc2nccnc2cn1', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]2Cc3c([16*])cccc3C[C@H]2N(C)C1', ['6', '15']]] |
O=C(NCCS(=O)(=O)c1ccc(Cl)cc1)c1ccc(=O)[nH]c1 | {
"ESOL (logS)": -6.0330456,
"LogP": 1.2319999999999998,
"Molecular Weight": 340.78800000000007,
"QED": 0.8552788405804047
} | C14H13ClN2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCS(=O)(=O)c1ccc(Cl)cc1', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS(=O)(=O)c1ccc(Cl)cc1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']]] |
CCc1ccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc1 | {
"ESOL (logS)": -7.928670200000001,
"LogP": 2.8798000000000012,
"Molecular Weight": 338.4510000000001,
"QED": 0.8805078388564874
} | C21H26N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1'... |
Cc1ccc(F)cc1CNC(=O)C1CCN(C(=O)C2CCCC2)CC1 | {
"ESOL (logS)": -6.7528108000000024,
"LogP": 3.179120000000002,
"Molecular Weight": 346.44600000000025,
"QED": 0.910224233445366
} | C20H27FN2O2 | ['[16*]c1cc(F)ccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cc(F)ccc1C', ['8', '16']]] |
COc1ccccc1C(=O)N(Cc1nc(-c2cccc(C)c2)no1)C(C)C | {
"ESOL (logS)": -8.801469200000001,
"LogP": 4.104420000000003,
"Molecular Weight": 365.4330000000001,
"QED": 0.6576089213719717
} | C21H23N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccc(C)c1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '... |
CCNC(=O)N(Cc1nccn1Cc1cccc(Cl)c1)C(C)C | {
"ESOL (logS)": -8.312637200000003,
"LogP": 3.524700000000003,
"Molecular Weight": 334.8510000000001,
"QED": 0.8782464220002945
} | C17H23ClN4O | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1cccc(Cl)c1', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], [... |
CCC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1 | {
"ESOL (logS)": -14.318449000000005,
"LogP": 5.6676000000000055,
"Molecular Weight": 499.6550000000003,
"QED": 0.3455738933134303
} | C31H37N3O3 | ['[6*]C(=O)CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC([8*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)CC', '[16*]c1cccc... |
Cc1nc(C2(NC(=O)c3cnc(N4CC(F)(F)C4)c(OCC4CC4)n3)CCC2)no1 | {
"ESOL (logS)": -8.432035600000003,
"LogP": 2.2213200000000004,
"Molecular Weight": 420.4200000000003,
"QED": 0.7268623712235456
} | C19H22F2N6O3 | ['[14*]c1noc(C)n1', '[15*]C1([15*])CCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])c([14*])n1', '[5*]N1CC(F)(F)C1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cnc([14*])c([14*])n1', ['3', '14']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC(F)(F)C1', '[14*]c1cnc([14*])c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])c([14*])n1', ['6', '14']]... |
O=C(c1ccc2c(c1)COC2)N1CCC(Nc2ccccc2)CC1 | {
"ESOL (logS)": -5.958034600000001,
"LogP": 3.433500000000002,
"Molecular Weight": 322.4080000000001,
"QED": 0.9410961712775219
} | C20H22N2O2 | ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)COC2', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)COC2', ['6', '16']]] |
Cc1nsc(N2CCCN(c3ccc(C#N)cn3)CC2)n1 | {
"ESOL (logS)": -3.8732612,
"LogP": 1.8298999999999999,
"Molecular Weight": 300.3910000000001,
"QED": 0.8425581726268144
} | C14H16N6S | ['[14*]c1nc(C)ns1', '[5*]N1CCCN([5*])CC1', '[14*]c1ccc(C#N)cn1'] | [['[5*]N1CCCN([5*])CC1', '[14*]c1nc(C)ns1', ['5', '14']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ccc(C#N)cn1', ['5', '14']]] |
CCN(Cc1ccoc1)C(=O)Nc1cnccc1C | {
"ESOL (logS)": -6.0570384000000015,
"LogP": 3.037020000000001,
"Molecular Weight": 259.309,
"QED": 0.917672353295299
} | C14H17N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnccc1C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
COc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3cccnc32)cc(OC)c1 | {
"ESOL (logS)": -9.4849618,
"LogP": 2.271,
"Molecular Weight": 476.48900000000026,
"QED": 0.41500859048538974
} | C25H24N4O6 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2cccnc2n([9*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2cccnc2n([9*])c1=O', ['8... |
O=C(CNc1cccc([N+](=O)[O-])c1)NC(=O)NC1CCCCC1 | {
"ESOL (logS)": -6.362239800000001,
"LogP": 2.1651999999999996,
"Molecular Weight": 320.3490000000002,
"QED": 0.5681146326460051
} | C15H20N4O4 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
Cn1ccc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)n1 | {
"ESOL (logS)": -9.102664800000003,
"LogP": 4.015800000000003,
"Molecular Weight": 497.53400000000033,
"QED": 0.32373532031206415
} | C27H24FN7O2 | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[14*]c1cc(N)nc([14*])n1', '[16*]c1cccc([16*])c1[16*]', '[9*]n1ccc2cc([16*])cc(F)c2c1=O', '[15*]C1CC1', '[8*]CO'] | [['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(N)nc([14*])n1', ['5', '14']], ['[8*]CO', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[9*]n1ccc2cc([16*])cc(F)c2c1=O', '[16*]c1cccc([16*])c1[16*]', ['9', '16']], ['[14*]c1cc(N)nc([14*])n1', '[16*]c1cccc([16*])c1[16*]', ['14', '16']], ['[15*]C1CC1'... |
CCCCCCOCC(CCP(=O)(O)O)OCCCCCC | {
"ESOL (logS)": -16.041693000000002,
"LogP": 4.1166000000000045,
"Molecular Weight": 338.4250000000002,
"QED": 0.3269903634855072
} | C16H35O5P | ['[4*]CCCCCC', '[3*]O[3*]', '[4*]CC([4*])CCP(=O)(O)O', '[3*]O[3*]', '[4*]CCCCCC'] | [['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])CCP(=O)(O)O', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])CCP(=O)(O)O', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']]] |
C=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O | {
"ESOL (logS)": -10.217815200000008,
"LogP": 6.628900000000008,
"Molecular Weight": 456.7110000000003,
"QED": 0.45655751476109774
} | C30H48O3 | ['[8*][C@H](C)CC[C@H](O)C(=C)C', '[15*][C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O'] | [['[8*][C@H](C)CC[C@H](O)C(=C)C', '[15*][C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O', ['8', '15']]] |
COC(=O)c1ccsc1NC(=O)Cc1csc(C)n1 | {
"ESOL (logS)": -5.738429200000001,
"LogP": 2.4808200000000005,
"Molecular Weight": 296.37300000000005,
"QED": 0.880111816415222
} | C12H12N2O3S2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CCOc1ccc(C(=O)N(C)C)cc1NCc1ccc(OC)c(F)c1 | {
"ESOL (logS)": -9.0722394,
"LogP": 3.5469000000000017,
"Molecular Weight": 346.40200000000004,
"QED": 0.8329875837395131
} | C19H23FN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc... |
O=C(CCSc1ccccc1)N1CCC(Oc2cnccn2)CC1 | {
"ESOL (logS)": -7.987546400000001,
"LogP": 3.0288000000000013,
"Molecular Weight": 343.45200000000006,
"QED": 0.7547708832998445
} | C18H21N3O2S | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CC(C)c1n[nH]c(SCC(=O)c2ccc(C#N)cc2)n1 | {
"ESOL (logS)": -6.6675434000000005,
"LogP": 2.7747800000000007,
"Molecular Weight": 286.35999999999996,
"QED": 0.6747298625878718
} | C14H14N4OS | ['[8*]C(C)C', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[8*]C(C)C', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
Cc1cc(C)n(CCNC(=O)CCn2ncc3cc(Cl)ccc32)n1 | {
"ESOL (logS)": -7.735181000000001,
"LogP": 2.7095400000000005,
"Molecular Weight": 345.83400000000006,
"QED": 0.7466882617309226
} | C17H20ClN5O | ['[9*]n1nc(C)cc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ncc2cc(Cl)ccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc(Cl)ccc21', ['8', '9']]] |
O=C(Nc1nc(-c2ccccc2)ns1)N1CCC(CO)CC1 | {
"ESOL (logS)": -5.110111400000001,
"LogP": 2.441300000000001,
"Molecular Weight": 318.4020000000001,
"QED": 0.9109126623412162
} | C15H18N4O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nsc([14*])n1', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[8*]CO', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1nsc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCC(CC)C(N)P(=O)(O)O | {
"ESOL (logS)": -6.2963401999999995,
"LogP": 1.6652999999999998,
"Molecular Weight": 209.22599999999997,
"QED": 0.5807848319765804
} | C8H20NO3P | ['CCCCC(CC)C(N)P(=O)(O)O'] | [] |
CCCNC(=O)c1ccc(-c2ccccc2OCC)nc1N | {
"ESOL (logS)": -7.5477778,
"LogP": 2.869300000000001,
"Molecular Weight": 299.374,
"QED": 0.8595171648078495
} | C17H21N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', ['6', '16']], ['[14*]c1ccc([16*])c(N)n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN | {
"ESOL (logS)": -8.605398600000001,
"LogP": 2.8729000000000005,
"Molecular Weight": 392.8180000000002,
"QED": 0.5677147997463499
} | C18H18ClFN4O3 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[3*]O[3*]', '[4*]CC(O)CN'] | [['[3*]O[3*]', '[4*]CC(O)CN', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']]] |
COC(=O)CS(=O)(=O)N1CCC(S(=O)(=O)c2ccccc2)C1 | {
"ESOL (logS)": -5.321528800000001,
"LogP": 0.03740000000000099,
"Molecular Weight": 347.4140000000001,
"QED": 0.6975547928946274
} | C13H17NO6S2 | ['[3*]OC', '[1*]C(=O)CS([12*])(=O)=O', '[5*]N1CCC(S(=O)(=O)c2ccccc2)C1'] | [['[1*]C(=O)CS([12*])(=O)=O', '[3*]OC', ['1', '3']], ['[5*]N1CCC(S(=O)(=O)c2ccccc2)C1', '[1*]C(=O)CS([12*])(=O)=O', ['5', '12']]] |
COc1ccc2[nH]c(-c3n[nH]c(N(C)C)n3)cc2c1 | {
"ESOL (logS)": -4.536629399999999,
"LogP": 2.0275999999999996,
"Molecular Weight": 257.29699999999997,
"QED": 0.7528620435591555
} | C13H15N5O | ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', '[14*]c1n[nH]c([14*])n1', '[5*]N(C)C'] | [['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[5*]N(C)C', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[14*]c1cc2cc([16*])ccc2[nH]1', '[14*]c1n[nH]c([14*])n1', ['14', '14']]] |
CCN(CC)CC#CCN1C(=O)N(CC#CCN(CC)CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | {
"ESOL (logS)": -13.925366800000003,
"LogP": 3.358800000000003,
"Molecular Weight": 572.7940000000003,
"QED": 0.382053064384702
} | C35H48N4O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC#CC[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', '[4*]CC#CC[8*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#CC[8*]', '[10*]N1C(=O)N([10*])[C@H]([1... |
CCCCCCC(=O)OC[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -18.8354258,
"LogP": 4.532400000000004,
"Molecular Weight": 917.0989999999997,
"QED": 0.06646390625149262
} | C49H72O16 | ['[1*]C(=O)CCCCCC', '[3*]O[3*]', '[4*]C[C@H]([8*])C', '[15*][C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1([15*])O', '[3*]O[3*]', '[13*][C@@H]1OC[C@H](O)[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'... | [['[1*]C(=O)CCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[C@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@H](O)[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1[15*]', ['3... |
C#CCN1CCC(C(=O)NCCN2CCOCC2)CC1 | {
"ESOL (logS)": -4.803580800000001,
"LogP": -0.21999999999999864,
"Molecular Weight": 279.38399999999996,
"QED": 0.7068711172413878
} | C15H25N3O2 | ['[4*]CC#C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C1CC1 | {
"ESOL (logS)": -23.860970600000005,
"LogP": 6.988300000000008,
"Molecular Weight": 461.6680000000002,
"QED": 0.0934561375443733
} | C25H52NO4P | ['[4*]CCCCCCCCCCCCCCCCCC', '[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', '[5*][N+]([5*])(C)C', '[15*]C1CC1'] | [['[3*]OP(=O)([O-])O[3*]', '[4*]CCCCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[5*][N+]([5*])(C)C', '[15*]C1CC1', ['5', '15']]] |
COc1cc(CN2CCN(c3ccccc3F)CC2)c2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] | {
"ESOL (logS)": -7.624961400000003,
"LogP": 1.5616,
"Molecular Weight": 564.0570000000005,
"QED": 0.34368822752836087
} | C31H31ClFN3O4 | ['[3*]OC', '[16*]c1cc([16*])c2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', '[3*]OC', '[Cl-]'] | [['[3*]OC', '[16*]c1cc([16*])c2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c2cc3[n+](cc2c... |
COC(=O)Cn1c(-c2ccccc2)nc2c1CC(C)(C)CC2=O | {
"ESOL (logS)": -5.479953800000001,
"LogP": 2.8782000000000014,
"Molecular Weight": 312.3690000000001,
"QED": 0.8176722592936073
} | C18H20N2O3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2c1CC(C)(C)CC2=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2c1CC(C)(C)CC2=O', ['8', '9']], ['[9*]n1c([14*])nc2c1CC(C)(C)CC2=O', '[16*]c1ccccc1', ['14', '16']]] |
Nc1c(Cl)cc(NC(=O)Nc2cn[nH]c2)cc1Cl | {
"ESOL (logS)": -4.4858574,
"LogP": 2.9427000000000003,
"Molecular Weight": 286.12200000000007,
"QED": 0.6389396334224458
} | C10H9Cl2N5O | ['[16*]c1cc(Cl)c(N)c(Cl)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)c(N)c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']]] |
CN(C(=O)Nc1nncs1)C1CCC(c2ccccc2)CC1 | {
"ESOL (logS)": -6.040632000000001,
"LogP": 3.728200000000003,
"Molecular Weight": 316.43000000000006,
"QED": 0.938415293117054
} | C16H20N4OS | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[15*]C1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[5*]N([5*])C', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[15*]C1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(N2CCCCC2)n1 | {
"ESOL (logS)": -11.110301399999999,
"LogP": 5.460320000000005,
"Molecular Weight": 642.6289999999996,
"QED": 0.2774446733897689
} | C32H31F5N6O3 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N1CCCCC1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N1CCCCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c(=O)c2cc... |
CN(N)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -2.3245671999999997,
"LogP": 0.18079999999999946,
"Molecular Weight": 186.23600000000002,
"QED": 0.5290954747954707
} | C7H10N2O2S | ['CN(N)S(=O)(=O)c1ccccc1'] | [] |
COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1 | {
"ESOL (logS)": -13.290760000000006,
"LogP": 6.572100000000007,
"Molecular Weight": 512.6350000000003,
"QED": 0.20685399043633795
} | C29H28N4O3S | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccccc2s1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '14']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['... |
NS(=O)(=O)c1cn(-c2ncnc3[nH]cnc23)ccc1=O | {
"ESOL (logS)": -2.003392,
"LogP": -0.8488000000000004,
"Molecular Weight": 292.2800000000001,
"QED": 0.6309437982377836
} | C10H8N6O3S | ['[9*]n1ccc(=O)c(S(N)(=O)=O)c1', '[14*]c1ncnc2[nH]cnc12'] | [['[9*]n1ccc(=O)c(S(N)(=O)=O)c1', '[14*]c1ncnc2[nH]cnc12', ['9', '14']]] |
CS(=O)(=O)N1CCCC1C(=O)NCc1nncn1-c1ccccc1 | {
"ESOL (logS)": -5.4381042000000015,
"LogP": 0.30750000000000055,
"Molecular Weight": 349.41600000000005,
"QED": 0.8376793609866258
} | C15H19N5O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
Clc1cccc(Nc2nc3nonc3nc2N2CCOCC2)c1 | {
"ESOL (logS)": -4.944288200000001,
"LogP": 2.2463999999999995,
"Molecular Weight": 332.75100000000015,
"QED": 0.7807737346795641
} | C14H13ClN6O2 | ['[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', '[5*]N1CCOCC1'] | [['[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
Cc1nc2ccccc2n1Cc1cc(C(=O)NCc2ccon2)no1 | {
"ESOL (logS)": -6.5518844000000005,
"LogP": 2.2990200000000005,
"Molecular Weight": 337.339,
"QED": 0.5997611475031557
} | C17H15N5O3 | ['[9*]n1c(C)nc2ccccc21', '[8*]C[8*]', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccon1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]C[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']]] |
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