smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1cc(-c2cccc(Cc3c4c(nn3C)CCc3cnc(Nc5ccn(CCCN6CCCC6)n5)nc3-4)c2)cn1 | {
"ESOL (logS)": -11.943523800000005,
"LogP": 4.393000000000003,
"Molecular Weight": 548.6990000000003,
"QED": 0.29191536719667
} | C31H36N10 | ['[16*]c1cnn(C)c1', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[4*]CCC[8*]', '[5*]N1CCCC1'] | [['[4*]CCC[8*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['5', '14']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1'... |
CC(NS(C)(=O)=O)C(=O)NC1(c2ccc(F)cc2)CCCC1 | {
"ESOL (logS)": -6.284942800000001,
"LogP": 1.6489,
"Molecular Weight": 328.40900000000016,
"QED": 0.8628395326951783
} | C15H21FN2O3S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[15*]C1([15*])CCCC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
COc1ccc(CCN=C(N)NS(=O)(=O)c2cc(F)ccc2OC)cc1 | {
"ESOL (logS)": -7.980377799999999,
"LogP": 1.6785999999999999,
"Molecular Weight": 381.4290000000001,
"QED": 0.5610445557751885
} | C17H20FN3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC(N)=NCC[8*]', '[12*]S(=O)(=O)c1cc(F)ccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc(F)ccc1[16*]', ['3', '16']], ['[5*]NC(N)=NCC[8*]', '[12*]S(=O)(=O)c1cc(F)ccc1[16*]', ['5', '12']], ['[5*]NC(N)=NCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCn1c2ccccc2c2cc(NC(=O)N3CCC4(C=Cc5ccccc54)CC3)ccc21 | {
"ESOL (logS)": -7.7719198000000045,
"LogP": 6.4069000000000065,
"Molecular Weight": 421.54400000000015,
"QED": 0.39906888500305476
} | C28H27N3O | ['[8*]CC', '[9*]n1c2ccccc2c2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(C=Cc3ccccc32)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(C=Cc3ccccc32)CC1', ['1', '5']], ['[5*]N[5*]', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['5', '16']], ['[8*]CC', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['8', '9']]] |
COC(=O)c1c(C)oc(NC(=O)c2cc(N)ccn2)c1C#N | {
"ESOL (logS)": -4.257452799999999,
"LogP": 1.4758,
"Molecular Weight": 300.27400000000006,
"QED": 0.8202281944991461
} | C14H12N4O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1oc(C)c([16*])c1C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(N)ccn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1oc(C)c([16*])c1C#N', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(N)ccn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1oc(C)c([16*])c1C#N', ['6', '16']]] |
Cc1n[nH]c(C)c1NC(=O)c1cc2ccccc2o1 | {
"ESOL (logS)": -4.478492600000001,
"LogP": 3.0250400000000006,
"Molecular Weight": 255.277,
"QED": 0.7389755382313806
} | C14H13N3O2 | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
CC(C)c1nnc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)s1 | {
"ESOL (logS)": -6.2139618,
"LogP": 1.7586999999999995,
"Molecular Weight": 348.3840000000001,
"QED": 0.853451099628207
} | C15H16N4O4S | ['[8*]C(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
C[C@H]([NH2+]C[C@@]1(C)CCCO1)C(=O)[O-] | {
"ESOL (logS)": -2.598980800000001,
"LogP": -1.7426999999999981,
"Molecular Weight": 187.23899999999998,
"QED": 0.5677702781632665
} | C9H17NO3 | ['[4*][C@@H](C)C(=O)[O-]', '[5*][NH2+][5*]', '[4*]C[8*]', '[13*][C@@]1(C)CCCO1'] | [['[4*][C@@H](C)C(=O)[O-]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@]1(C)CCCO1', ['8', '13']]] |
Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3nc2C)nc1 | {
"ESOL (logS)": -5.604960600000002,
"LogP": 4.152340000000002,
"Molecular Weight": 311.77200000000005,
"QED": 0.7731031721346725
} | C17H14ClN3O | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2cc(Cl)ccc2nc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2cc(Cl)ccc2nc1C', ['6', '16']]] |
Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)cn1 | {
"ESOL (logS)": -10.131322600000004,
"LogP": 5.1433200000000046,
"Molecular Weight": 485.0050000000004,
"QED": 0.48924551856079573
} | C25H25ClN2O4S | ['[16*]c1ccc(C)nc1', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[15*]C1(C)CCOCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[15*]C1(C)CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['15', '16']]] |
Cc1cc(C(C)NC(=O)N2CCCC3(C2)OCCO3)c(C)o1 | {
"ESOL (logS)": -4.4806858,
"LogP": 2.5059400000000007,
"Molecular Weight": 308.378,
"QED": 0.9115352946658092
} | C16H24N2O4 | ['[16*]c1cc(C)oc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC2(C1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC2(C1)OCCO2', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1cc(C)oc1C', ['8', '16']]] |
CCc1n[nH]c(C2CN(C3C=CCCC3)CCO2)n1 | {
"ESOL (logS)": -4.521546399999999,
"LogP": 1.8491,
"Molecular Weight": 262.3569999999999,
"QED": 0.844659041658928
} | C14H22N4O | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[5*]N1CCOC([13*])C1', '[15*]C1C=CCCC1'] | [['[5*]N1CCOC([13*])C1', '[15*]C1C=CCCC1', ['5', '15']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1n[nH]c([14*])n1', ['13', '14']]] |
COc1ccnc(NC(=O)CCc2ccc(C)o2)c1 | {
"ESOL (logS)": -6.4384562,
"LogP": 2.56292,
"Molecular Weight": 260.29299999999995,
"QED": 0.8969218840317379
} | C14H16N2O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccc(C)o1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
CN(Cc1ccc(F)cc1)C(=O)c1ccc(N2CCOCC2)nc1 | {
"ESOL (logS)": -6.045710000000001,
"LogP": 2.3295000000000003,
"Molecular Weight": 329.3750000000001,
"QED": 0.8636097406004699
} | C18H20FN3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cc(O)c(-c2ccc([C@@H](C)N)cc2)c2c1[nH]c(=O)c1c(O)cccc12 | {
"ESOL (logS)": -5.6017612,
"LogP": 4.087620000000001,
"Molecular Weight": 360.41300000000007,
"QED": 0.4046475279153245
} | C22H20N2O3 | ['[16*]c1c(O)cc(C)c2[nH]c(=O)c3c(O)cccc3c12', '[16*]c1ccc([16*])cc1', '[8*][C@@H](C)N'] | [['[8*][C@@H](C)N', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1c(O)cc(C)c2[nH]c(=O)c3c(O)cccc3c12', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC1CC1c1nnc(C2(c3ccc(F)cc3)CCOCC2)o1 | {
"ESOL (logS)": -5.830581800000002,
"LogP": 3.428600000000002,
"Molecular Weight": 302.3490000000001,
"QED": 0.871283610481453
} | C17H19FN2O2 | ['[15*]C1CC1C', '[14*]c1nnc([14*])o1', '[15*]C1([15*])CCOCC1', '[16*]c1ccc(F)cc1'] | [['[14*]c1nnc([14*])o1', '[15*]C1CC1C', ['14', '15']], ['[14*]c1nnc([14*])o1', '[15*]C1([15*])CCOCC1', ['14', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
CCc1nc(C2CCCN(C(=O)c3cc(C(N)=O)cs3)C2)no1 | {
"ESOL (logS)": -5.5529722,
"LogP": 1.8122,
"Molecular Weight": 334.401,
"QED": 0.9183957625736731
} | C15H18N4O3S | ['[8*]CC', '[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COc1ccc(C(O)CNC(=O)c2ccccc2F)cc1C | {
"ESOL (logS)": -6.732520200000001,
"LogP": 2.6061200000000007,
"Molecular Weight": 303.333,
"QED": 0.8924114177129984
} | C17H18FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N | {
"ESOL (logS)": -4.433453,
"LogP": 2.8902200000000002,
"Molecular Weight": 261.71200000000005,
"QED": 0.8442155362097276
} | C13H12ClN3O | ['[6*]C(C)=O', '[14*]c1nc(C)c([16*])c(N)n1', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(C)=O', '[14*]c1nc(C)c([16*])c(N)n1', ['6', '16']], ['[14*]c1nc(C)c([16*])c(N)n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC[C@H]1CCCCN1C(=S)Nc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.276628000000004,
"LogP": 4.954700000000004,
"Molecular Weight": 317.2850000000001,
"QED": 0.7766317373948991
} | C14H18Cl2N2S | ['[8*]CC', '[5*]NC(=S)N1CCCC[C@@H]1[13*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[5*]NC(=S)N1CCCC[C@@H]1[13*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[8*]CC', '[5*]NC(=S)N1CCCC[C@@H]1[13*]', ['8', '13']]] |
CC=CCc1nnc(C(=O)N(C)CC2CCCCO2)o1 | {
"ESOL (logS)": -6.094367,
"LogP": 1.8293,
"Molecular Weight": 279.34,
"QED": 0.7690941439497377
} | C14H21N3O3 | ['[7*]=CC', '[7*]=CC[8*]', '[14*]c1nnc([14*])o1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])o1', ['6', '14']], ['[7*]=CC', '[7*]=CC[8*]', ['7', '7']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']], ['[7*]=CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CN(Cc1cccc(-c2ccncc2)c1)C(C(N)=O)c1cccc(F)c1 | {
"ESOL (logS)": -8.4163788,
"LogP": 3.546100000000002,
"Molecular Weight": 349.40900000000005,
"QED": 0.7403299724320708
} | C21H20FN3O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[16*]c1ccncc1', '[4*]C([8*])C(N)=O', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C(N)=O', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C([8*])C(N)=O', '[16*]c1cccc(F)c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccncc1', ['16', '16']]] |
CC(C)(C)OC(=O)N1CCN(c2ncnc3ccccc23)CC1 | {
"ESOL (logS)": -3.891958800000002,
"LogP": 2.6869000000000014,
"Molecular Weight": 314.3890000000001,
"QED": 0.8097584377379748
} | C17H22N4O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2ccccc12'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2ccccc12', ['5', '14']]] |
Cc1nc2cc(NC(=O)CNC(=O)NC3CCCCC3)ccc2o1 | {
"ESOL (logS)": -6.0915762,
"LogP": 2.70662,
"Molecular Weight": 330.3880000000001,
"QED": 0.8028213154223726
} | C17H22N4O3 | ['[16*]c1ccc2oc(C)nc2c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[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*]c1ccc2oc(C)nc2c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
O=C(NCc1ccco1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1 | {
"ESOL (logS)": -5.8176012,
"LogP": 2.2041000000000004,
"Molecular Weight": 337.26099999999997,
"QED": 0.78873024985495
} | C14H10F3N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCOCC(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2 | {
"ESOL (logS)": -5.656534400000001,
"LogP": 2.043,
"Molecular Weight": 306.3620000000001,
"QED": 0.9241218429185021
} | C16H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)N(C)C(=O)C(C)(C)CO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)N(C)C(=O)C(C)(C)CO2', ['5', '16']]] |
CC(=O)Nc1ccc(NC(C)C(=O)Nc2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -7.328944600000002,
"LogP": 3.362300000000001,
"Molecular Weight": 333.338,
"QED": 0.7856438881535558
} | C17H17F2N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
COc1ccc(CN(C)C(=O)Nc2ccc3c(c2)COC3)cc1F | {
"ESOL (logS)": -6.807117800000002,
"LogP": 3.528400000000002,
"Molecular Weight": 330.3590000000001,
"QED": 0.932911713373951
} | C18H19FN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CC1=C(C(=O)O)CNC1 | {
"ESOL (logS)": -1.0984276,
"LogP": -0.009299999999999808,
"Molecular Weight": 127.14299999999999,
"QED": 0.5205491581501408
} | C6H9NO2 | ['CC1=C(C(=O)O)CNC1'] | [] |
C[C@]12C(=O)N(N)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 | {
"ESOL (logS)": -2.8126758000000005,
"LogP": 2.1424000000000003,
"Molecular Weight": 304.34900000000005,
"QED": 0.4606288108438784
} | C19H16N2O2 | ['C[C@]12C(=O)N(N)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21'] | [] |
Cc1ccc2c(c1)C(=O)C(=O)N2CCCn1cc(COc2ccc(C=O)cc2)nn1 | {
"ESOL (logS)": -9.4419418,
"LogP": 2.597620000000001,
"Molecular Weight": 404.42600000000004,
"QED": 0.42311352348276554
} | C22H20N4O4 | ['[8*]CCCN1C(=O)C(=O)c2cc(C)ccc21', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(C=O)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C=O)cc1', ['3', '16']], ['[8*]CCCN1C(=O)C(=O)c2cc(C)ccc21', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']]] |
C(=N/c1nnc(SCc2c[se]c(-c3ccccc3)n2)s1)\c1ccccc1 | {
"ESOL (logS)": -9.581946600000002,
"LogP": 4.700000000000003,
"Molecular Weight": 441.4430000000001,
"QED": 0.247314693842428
} | C19H14N4S2Se | ['[14*]c1nnc(/N=C/c2ccccc2)s1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1c[se]c(-c2ccccc2)n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1c[se]c(-c2ccccc2)n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc(/N=C/c2ccccc2)s1', ['11', '14']]] |
COc1c(C(=O)NN)cc(C(C)(C)C)cc1[N+](=O)[O-] | {
"ESOL (logS)": -4.202938999999999,
"LogP": 1.5043999999999995,
"Molecular Weight": 267.28499999999997,
"QED": 0.3732679625603252
} | C12H17N3O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([N+](=O)[O-])c1', '[6*]C(=O)NN', '[8*]C(C)(C)C'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[6*]C(=O)NN', '[16*]c1cc([16*])c([16*])c([N+](=O)[O-])c1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c([16*])c([N+](=O)[O-])c1', ['8', '16']]] |
Cc1nc(-c2c[nH]c(C(=O)N3CCC(CC(N)=O)CC3)c2)cs1 | {
"ESOL (logS)": -5.8348184000000005,
"LogP": 2.17422,
"Molecular Weight": 332.42900000000003,
"QED": 0.8985355102037267
} | C16H20N4O2S | ['[14*]c1csc(C)n1', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1csc(C)n1', '[14*]c1cc([16*])c[nH]1', ['14', '16']]] |
CCC(=O)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)CC1CCCO1 | {
"ESOL (logS)": -7.328522000000003,
"LogP": 3.062540000000001,
"Molecular Weight": 342.4390000000002,
"QED": 0.9082245692627634
} | C20H26N2O3 | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2c(C)cc(C)cc2[nH]c1=O', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cc2c(C)cc(C)cc2[nH]c1=O', ['8', '16']]] |
CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2cc(Cl)ccc21 | {
"ESOL (logS)": -8.522304800000004,
"LogP": 4.614880000000004,
"Molecular Weight": 387.8920000000001,
"QED": 0.6938265660836722
} | C19H18ClN3O2S | ['[8*]CC', '[9*]n1c([14*])c(C#N)c2cc(Cl)ccc21', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)CC'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[9*]n1c([14*])c(C#N)c2cc(Cl)ccc21', ['8', '9']], ['[9*]n1c([14*])c(C#N)c2cc(Cl)ccc21', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOc1cc(/C=C2\C(=O)N(c3ccc4ccccc4c3)N=C2C)ccc1OCCC(=O)O | {
"ESOL (logS)": -11.205622400000003,
"LogP": 4.898100000000005,
"Molecular Weight": 444.48700000000025,
"QED": 0.4995214287246957
} | C26H24N2O5 | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccc2ccccc2c1', '[3*]O[3*]', '[4*]CCC(=O)O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1C(=O)N([10*])N=C1C', ['7', '7']], ['[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccc2cc... |
C=CCOC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O | {
"ESOL (logS)": -12.113472400000003,
"LogP": 3.0372000000000012,
"Molecular Weight": 464.5220000000004,
"QED": 0.3052794578292456
} | C25H28N4O5 | ['[4*]CC=C', '[3*]OC1=CC(=O)C(N[5*])=CC1=O', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[3*]OC'] | [['[3*]OC1=CC(=O)C(N[5*])=CC1=O', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[3*]OC1=CC(=O)C(N[5*])=CC1=O', '[14*]c1ncnc2cc... |
O=C(CN1CCNCC1)N1CCCCC1 | {
"ESOL (logS)": -2.3056988,
"LogP": -0.09589999999999899,
"Molecular Weight": 211.30899999999994,
"QED": 0.6928784159605783
} | C11H21N3O | ['[1*]C(=O)C[4*]', '[5*]N1CCNCC1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCNCC1', ['4', '5']]] |
CN(CCC(F)(F)F)C(=O)NCCNC(=O)c1cccnc1 | {
"ESOL (logS)": -6.8087298,
"LogP": 1.4052,
"Molecular Weight": 318.29900000000004,
"QED": 0.7788443875826465
} | C13H17F3N4O2 | ['[5*]N([5*])C', '[4*]CCC(F)(F)F', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CO[C@@H](CN1CCC2(CC1)CCN(C1=CC(=O)OC1)C2)c1ccc2c(c1C)COC2=O | {
"ESOL (logS)": -7.348738200000001,
"LogP": 2.581520000000001,
"Molecular Weight": 426.51300000000026,
"QED": 0.6705875842093076
} | C24H30N2O5 | ['[3*]OC', '[4*]C[C@H]([4*])[8*]', '[5*]N1CCC2(CC1)CCN(C1=CC(=O)OC1)C2', '[16*]c1ccc2c(c1C)COC2=O'] | [['[3*]OC', '[4*]C[C@H]([4*])[8*]', ['3', '4']], ['[4*]C[C@H]([4*])[8*]', '[5*]N1CCC2(CC1)CCN(C1=CC(=O)OC1)C2', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[16*]c1ccc2c(c1C)COC2=O', ['8', '16']]] |
Cc1cc(Oc2ncccn2)ccc1NC(=O)c1cc(C2CC2)on1 | {
"ESOL (logS)": -7.491238800000002,
"LogP": 3.6950200000000013,
"Molecular Weight": 336.35100000000017,
"QED": 0.7638960596713951
} | C18H16N4O3 | ['[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[14*]c1ncccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[15*]C1CC1', ['14', '15']]] |
CCOc1ccc(F)c(C(=O)N(CCC#N)CC(C)(C)C)c1F | {
"ESOL (logS)": -8.465352600000001,
"LogP": 3.765480000000003,
"Molecular Weight": 324.37100000000004,
"QED": 0.8002703676811566
} | C17H22F2N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CC(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']]] |
CC1=C(C)C(=O)c2nn(Cc3ccccc3)nc2C1=O | {
"ESOL (logS)": -3.9335196,
"LogP": 2.0418000000000003,
"Molecular Weight": 267.288,
"QED": 0.8348435640455658
} | C15H13N3O2 | ['[9*]n1nc2c(n1)C(=O)C(C)=C(C)C2=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nc2c(n1)C(=O)C(C)=C(C)C2=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1Cc2cc(S(=O)(=O)Nc3ccccc3Cl)cc3c2N1CCC3 | {
"ESOL (logS)": -5.920538600000002,
"LogP": 2.9761000000000015,
"Molecular Weight": 362.8380000000002,
"QED": 0.9123364560804544
} | C17H15ClN2O3S | ['[12*]S(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
O=C(/C=C/c1ccc(OCc2ccc(F)cc2F)cc1)c1ccc(-n2ccnc2)cc1 | {
"ESOL (logS)": -10.881975400000002,
"LogP": 5.625600000000005,
"Molecular Weight": 416.4270000000001,
"QED": 0.28989812776763996
} | C25H18F2N2O2 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1nc(NC(C)c2cccc(-c3csc(C)n3)c2)cc(-c2ccc3ncsc3c2)n1 | {
"ESOL (logS)": -9.962372400000005,
"LogP": 6.666740000000005,
"Molecular Weight": 443.6010000000001,
"QED": 0.32869129884274895
} | C24H21N5S2 | ['[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc([16*])c1', '[14*]c1csc(C)n1', '[16*]c1ccc2ncsc2c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1csc(C)n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1ccc2ncsc2c1', ['14', '16']]] |
COc1ccc(CNC(=O)c2cccc(-n3cnnn3)c2)cc1F | {
"ESOL (logS)": -6.203577800000001,
"LogP": 1.74,
"Molecular Weight": 327.319,
"QED": 0.7717554699135843
} | C16H14FN5O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=C(Cc1cccnc1)N1CCCC(Nc2ccc(F)cc2)C1 | {
"ESOL (logS)": -6.284700200000001,
"LogP": 2.8663000000000007,
"Molecular Weight": 313.37600000000003,
"QED": 0.9438472255613553
} | C18H20FN3O | ['[1*]C(=O)C[8*]', '[16*]c1cccnc1', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1S(=O)(=O)N1CCOCC1 | {
"ESOL (logS)": -4.968028000000002,
"LogP": 0.020400000000001084,
"Molecular Weight": 411.4800000000002,
"QED": 0.693141610645488
} | C18H25N3O6S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['6', '16']]] |
Cn1nnc2c1C(COCc1ccccn1)CN(C(=O)C1CCC1)C2 | {
"ESOL (logS)": -6.302037,
"LogP": 1.6527999999999994,
"Molecular Weight": 341.4150000000002,
"QED": 0.826743285340493
} | C18H23N5O2 | ['[4*]CC1CN([5*])Cc2nnn(C)c21', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[4*]CC1CN([5*])Cc2nnn(C)c21', ['1', '5']], ['[3*]O[3*]', '[4*]CC1CN([5*])Cc2nnn(C)c21', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCCCCc1cn(CCCC(=O)OCC)nn1 | {
"ESOL (logS)": -9.2238282,
"LogP": 2.3541000000000007,
"Molecular Weight": 253.34599999999995,
"QED": 0.5005032221031652
} | C13H23N3O2 | ['[8*]CCCCC', '[9*]n1cc([14*])nn1', '[1*]C(=O)CCC[8*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CCC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CCCCC', '[9*]n1cc([14*])nn1', ['8', '14']]] |
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-] | {
"ESOL (logS)": -2.8457248000000033,
"LogP": -3.4314399999999967,
"Molecular Weight": 451.86000000000024,
"QED": 0.45240832134737086
} | C16H19ClFN3O7S | ['[1*]C(=O)C[n+]1c(C)cc(C)cc1C', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1F', '[O-][Cl+3]([O-])([O-])[O-]'] | [['[1*]C(=O)C[n+]1c(C)cc(C)cc1C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1F', ['5', '16']]] |
CCC1CCN(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)C1 | {
"ESOL (logS)": -5.3978594000000015,
"LogP": 2.662320000000001,
"Molecular Weight": 310.4190000000001,
"QED": 0.9330747049762207
} | C15H22N2O3S | ['[8*]CC', '[5*]N1CCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']], ['[8*]CC', '[5*]N1CCC([15*])C1', ['8', '15']]] |
Cn1cnnc1CC1CCN(c2cnc3ccccc3n2)CC1 | {
"ESOL (logS)": -4.972973800000001,
"LogP": 2.2174000000000005,
"Molecular Weight": 308.3890000000001,
"QED": 0.7422834564798482
} | C17H20N6 | ['[14*]c1nncn1C', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1cnc2ccccc2n1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1cnc2ccccc2n1', ['5', '14']], ['[8*]C[8*]', '[14*]c1nncn1C', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)N(C)CCN(C)C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c([N+](=O)[O-])c3)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C | {
"ESOL (logS)": -22.114248800000006,
"LogP": 3.354300000000011,
"Molecular Weight": 1335.3289999999993,
"QED": 0.029732007882932458
} | C64H78N4O27 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '... |
CC(=O)Nc1ccc(C(C)=O)cc1OCC(=O)Nc1ccon1 | {
"ESOL (logS)": -6.8867192,
"LogP": 1.8530999999999997,
"Molecular Weight": 317.301,
"QED": 0.7866669288693166
} | C15H15N3O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccon1'] | [['[1*]C(C)=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*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc... |
NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.2284246,
"LogP": 0.20739999999999986,
"Molecular Weight": 315.123,
"QED": 0.75877325126964
} | C11H11BrN2O4 | ['[4*]CC(N)=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
O=C(c1cncnc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CCC2)c2ccccc21 | {
"ESOL (logS)": -8.817989000000004,
"LogP": 5.595000000000004,
"Molecular Weight": 455.3450000000003,
"QED": 0.5131328566900496
} | C23H20Cl2N4O2 | ['[1*]C([6*])=O', '[14*]c1ncncc1[16*]', '[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl', '[5*]N1CCN([5*])c2ccccc21', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])c2ccccc21', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncncc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl', ['3', '16']], ['[5*]N1CCN([5*])c2ccccc21', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncncc1[16*]', ['6', '16']]] |
CC(C)C[C@H](NC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1)C(=O)O | {
"ESOL (logS)": -11.072299800000007,
"LogP": 6.943500000000009,
"Molecular Weight": 583.8540000000004,
"QED": 0.3251644735717204
} | C36H57NO5 | ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1', ['6', '15']]] |
COc1ccc(OCc2noc(CN3CC(C)OCC3C)n2)cc1 | {
"ESOL (logS)": -7.3128376,
"LogP": 2.2664,
"Molecular Weight": 333.38800000000003,
"QED": 0.8028514358426215
} | C17H23N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CC(C)OCC1C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC(C)OCC1C', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=c1[nH]cnc2nc3ccccc3cc12 | {
"ESOL (logS)": -1.7255404,
"LogP": 1.4713,
"Molecular Weight": 197.197,
"QED": 0.5550117590379627
} | C11H7N3O | ['O=c1[nH]cnc2nc3ccccc3cc12'] | [] |
CCOC(=O)C(N)c1cccc(Br)c1 | {
"ESOL (logS)": -4.663873000000001,
"LogP": 2.0119999999999996,
"Molecular Weight": 258.115,
"QED": 0.843554197544557
} | C10H12BrNO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([8*])N', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C([8*])N', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([8*])N', '[16*]c1cccc(Br)c1', ['8', '16']]] |
O=C(CSc1nnc(-c2ccccn2)o1)Nc1cccc(F)c1 | {
"ESOL (logS)": -7.017077800000001,
"LogP": 3.001500000000001,
"Molecular Weight": 330.34400000000005,
"QED": 0.7243884023918269
} | C15H11FN4O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccccc1-n1cnnc1-c1ccc(O)cc1 | {
"ESOL (logS)": -4.989740600000001,
"LogP": 2.648500000000001,
"Molecular Weight": 267.288,
"QED": 0.7921526455075257
} | C15H13N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1cnnc1[14*]', '[16*]c1ccc(O)cc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1[16*]', ['9', '16']], ['[9*]n1cnnc1[14*]', '[16*]c1ccc(O)cc1', ['14', '16']]] |
Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)CCCCCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(=N)N | {
"ESOL (logS)": -22.5721422,
"LogP": 3.808440000000001,
"Molecular Weight": 887.8749999999997,
"QED": 0.03138125079822286
} | C39H56Cl2N14O6 | ['Cl', 'Cl', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C(=O)CCCCCCCC([1*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=N)N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=N)N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCCCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCCCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=N)N', '[5*]N[5*]', [... |
Fc1cc(C(F)(F)F)cc2c1C(c1ccnnc1)NCC2 | {
"ESOL (logS)": -3.9668290000000024,
"LogP": 2.869600000000002,
"Molecular Weight": 297.2550000000001,
"QED": 0.8225308041851775
} | C14H11F4N3 | ['[16*]c1cc(F)c2c(c1)CCNC2c1ccnnc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cc(F)c2c(c1)CCNC2c1ccnnc1', ['8', '16']]] |
O=C(O)CCCNC(=O)c1ncc2c(cc(-c3ccc(C(F)(F)F)cc3)c(=O)n2Cc2ccccc2)c1O | {
"ESOL (logS)": -11.215398600000004,
"LogP": 4.430800000000004,
"Molecular Weight": 525.4830000000003,
"QED": 0.2928059310749217
} | C27H22F3N3O5 | ['[4*]CCCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(=O)c([16*])cc2c(O)c([14*])ncc21', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)c([16*])cc2c(O)c([14*])ncc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c(=O)c([16*])cc2c(O)c([14*])ncc21', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ... |
Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1ccc(S(N)(=O)=O)cc1)Cc1cc(F)c(F)cc1F | {
"ESOL (logS)": -9.318295000000003,
"LogP": 1.3361000000000005,
"Molecular Weight": 533.9600000000003,
"QED": 0.4378591020476162
} | C21H23ClF3N5O4S | ['Cl', '[8*]C[C@@H](N)CC(=O)N1N=CCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[8*]C[C@@H](N)CC(=O)N1N=CCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']], ['[8*]C[C@@H](N)CC(=O)N1N=CCC1[13*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
CCCCCN(C(=O)NC1CCCn2nc(CC)nc21)C(C)C | {
"ESOL (logS)": -8.753035800000001,
"LogP": 3.2856000000000023,
"Molecular Weight": 321.46900000000005,
"QED": 0.7838837823386237
} | C17H31N5O | ['[4*]CCCCC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', '[8*]CC', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[4*]CCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
CCOc1c(-c2occ(C)c2C(=O)O)ccc2c(CC)cccc12 | {
"ESOL (logS)": -8.479668800000002,
"LogP": 5.067520000000004,
"Molecular Weight": 324.3760000000001,
"QED": 0.7117515921893005
} | C20H20O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2c([16*])cccc2c1[16*]', '[14*]c1occ(C)c1[16*]', '[6*]C(=O)O', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cccc2c1[16*]', ['3', '16']], ['[6*]C(=O)O', '[14*]c1occ(C)c1[16*]', ['6', '16']], ['[8*]CC', '[16*]c1ccc2c([16*])cccc2c1[16*]', ['8', '16']], ['[14*]c1occ(C)c1[16*]', '[16*]c1ccc2c([16*])cccc2c1[16*]', ['14', '16']]] |
CCCc1c(OCCCn2ccc3cc(OCC(=O)O)ccc32)ccc2cc(C(=O)c3ccccc3)ccc12 | {
"ESOL (logS)": -15.911615600000005,
"LogP": 6.910500000000006,
"Molecular Weight": 521.6130000000002,
"QED": 0.142571912949142
} | C33H31NO5 | ['[8*]CCC', '[16*]c1ccc2c([16*])c([16*])ccc2c1', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1ccc2cc([16*])ccc21', '[3*]O[3*]', '[4*]CC(=O)O', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])c([16*])ccc2c1', ['3', '16']], ['[3*]O[3*]', '[9*]n1ccc2cc([16*])ccc21', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc2c([16*])c([16*])ccc2c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16'... |
COc1ccc(-c2nc3cc(/C=C4\SC(=O)NC4=O)ccc3[nH]2)cc1OC | {
"ESOL (logS)": -6.886490600000002,
"LogP": 3.5710000000000015,
"Molecular Weight": 381.4130000000001,
"QED": 0.6712989493692755
} | C19H15N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[7*]=Cc1ccc2[nH]c([14*])nc2c1', '[7*]=C1SC(=O)NC1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc2[nH]c([14*])nc2c1', '[7*]=C1SC(=O)NC1=O', ['7', '7']], ['[7*]=Cc1ccc2[nH]c([14*])nc2c1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1nc(COc2ccc(C(=O)Nc3ccccc3F)cc2)cs1 | {
"ESOL (logS)": -8.118658600000002,
"LogP": 4.421920000000003,
"Molecular Weight": 342.39500000000004,
"QED": 0.7465118663079312
} | C18H15FN2O2S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
O=C(NCc1nnc(SCc2ccccn2)o1)c1ccccc1 | {
"ESOL (logS)": -7.5343092,
"LogP": 2.6869000000000005,
"Molecular Weight": 326.38100000000003,
"QED": 0.7015052075956014
} | C16H14N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '... |
CCc1nc(CNc2cc(NC(C)=O)ccc2C)cs1 | {
"ESOL (logS)": -7.196489400000001,
"LogP": 3.5844200000000015,
"Molecular Weight": 289.404,
"QED": 0.8842039964480575
} | C15H19N3OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCCCc1noc(C(C)Sc2nccn2C)n1 | {
"ESOL (logS)": -7.424864,
"LogP": 2.9990000000000014,
"Molecular Weight": 266.37,
"QED": 0.7522150736340164
} | C12H18N4OS | ['[8*]CCCC', '[14*]c1noc([14*])n1', '[4*]C([8*])C', '[11*]S[11*]', '[14*]c1nccn1C'] | [['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[8*]CCCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']]] |
Cc1cc(C)cc(OCC(=O)Nc2ccncc2)c1 | {
"ESOL (logS)": -5.836133200000001,
"LogP": 2.7159400000000007,
"Molecular Weight": 256.305,
"QED": 0.9146596113908088
} | C15H16N2O2 | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']]] |
CCC(CC)C(=O)N1CCC(S(=O)(=O)c2ccccc2)C1 | {
"ESOL (logS)": -6.8338342,
"LogP": 2.4974000000000007,
"Molecular Weight": 309.43100000000004,
"QED": 0.8394881719323857
} | C16H23NO3S | ['[1*]C(=O)C(CC)CC', '[5*]N1CCC(S(=O)(=O)c2ccccc2)C1'] | [['[1*]C(=O)C(CC)CC', '[5*]N1CCC(S(=O)(=O)c2ccccc2)C1', ['1', '5']]] |
Cn1ncc2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)cnc21 | {
"ESOL (logS)": -4.4638862,
"LogP": 1.4220999999999995,
"Molecular Weight": 317.73600000000005,
"QED": 0.7918284591551866
} | C14H12ClN5O2 | ['[9*]n1cnc2c(cnn2C)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']]] |
COC(=O)c1cc(F)ccc1NCc1cnn(C)c1 | {
"ESOL (logS)": -5.2697634,
"LogP": 1.9578999999999998,
"Molecular Weight": 263.272,
"QED": 0.8566428481448787
} | C13H14FN3O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CC(C)(C)N(NC(=O)c1ccc2c(c1Cl)CCCO2)C(=O)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -6.961738200000003,
"LogP": 4.158900000000004,
"Molecular Weight": 431.8760000000002,
"QED": 0.5803391178046015
} | C21H22ClN3O5 | ['[6*]C(=O)NN(C([6*])=O)C(C)(C)C', '[16*]c1ccc2c(c1Cl)CCCO2', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[6*]C(=O)NN(C([6*])=O)C(C)(C)C', '[16*]c1ccc2c(c1Cl)CCCO2', ['6', '16']], ['[6*]C(=O)NN(C([6*])=O)C(C)(C)C', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']]] |
C/C(=N\OC(=O)c1ccccc1)NCCCCCCCCCCCCN/C(C)=N/OC(=O)c1ccccc1 | {
"ESOL (logS)": -19.194540000000007,
"LogP": 6.447400000000007,
"Molecular Weight": 522.6900000000004,
"QED": 0.08141520328133549
} | C30H42N4O4 | ['[3*]O/N=C(\\C)N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[4*]CCCCCCCCCCCC[4*]', '[3*]O/N=C(\\C)N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O/N=C(\\C)N[5*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O/N=C(\\C)N[5*]', ['1', '3']], ['[4*]CCCCCCCCCCCC[4*]', '[3*]O/N=C(\\C)N[5*]', ['4', '5']], ['[4*]CCCCCCCCCCCC[4*]', '[3*]O/N=C(\\C)N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6',... |
COc1cc2[nH]ccc2cc1F | {
"ESOL (logS)": -2.9308634000000007,
"LogP": 2.3156,
"Molecular Weight": 165.16699999999997,
"QED": 0.6886953685545962
} | C9H8FNO | ['[3*]OC', '[16*]c1cc2[nH]ccc2cc1F'] | [['[3*]OC', '[16*]c1cc2[nH]ccc2cc1F', ['3', '16']]] |
CC1CCCN(C(=O)c2cnc(-c3ccncc3)nc2N)C1 | {
"ESOL (logS)": -4.023171400000001,
"LogP": 1.9929,
"Molecular Weight": 297.36200000000014,
"QED": 0.915949166781254
} | C16H19N5O | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[14*]c1ncc([16*])c(N)n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1C[C@H](CO)OC[C@@H]1C | {
"ESOL (logS)": -5.221366,
"LogP": 2.2629200000000003,
"Molecular Weight": 354.4720000000001,
"QED": 0.8726474707971952
} | C17H26N2O4S | ['[14*]c1cc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C', '[1*]C([6*])=O', '[5*]N1C[C@H]([13*])OC[C@@H]1C', '[8*]CO'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H]([13*])OC[C@@H]1C', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', ['6', '14']], ['[8*]CO', '[5*]N1C[C@H]([13*])OC[C@@H]1C', ['8', '13']]] |
COC(=O)c1ccc(CNC(=O)c2cnc3ccccc3n2)cc1 | {
"ESOL (logS)": -5.8745152,
"LogP": 2.3464,
"Molecular Weight": 321.336,
"QED": 0.7460310235355266
} | C18H15N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)CCCNC(=O)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -7.302227,
"LogP": 2.0005999999999995,
"Molecular Weight": 337.3950000000001,
"QED": 0.6370386448009351
} | C17H24FN3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(=O)CCC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']]] |
Cc1cc(C)n(Cc2cccc(NC(=O)Cn3ccccc3=O)c2)n1 | {
"ESOL (logS)": -6.709292200000001,
"LogP": 2.3486400000000005,
"Molecular Weight": 336.3950000000001,
"QED": 0.7774631501491494
} | C19H20N4O2 | ['[9*]n1nc(C)cc1C', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O | {
"ESOL (logS)": -7.028060800000003,
"LogP": 4.471300000000004,
"Molecular Weight": 389.53900000000004,
"QED": 0.8133600029912192
} | C26H31NO2 | ['[15*][C@H]1C[C@H]2[C@@H]3CCc4ccccc4[C@H]3CC[C@]2(C)[C@H]1O', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[15*][C@H]1C[C@H]2[C@@H]3CCc4ccccc4[C@H]3CC[C@]2(C)[C@H]1O', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(Cn1ccnc1)NCCOc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.213502799999999,
"LogP": 2.0970999999999993,
"Molecular Weight": 313.27899999999994,
"QED": 0.8310172683200598
} | C14H14F3N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C#N)cc5)cc4)SC3=S)cc2)CC1 | {
"ESOL (logS)": -13.147376400000004,
"LogP": 5.7726800000000065,
"Molecular Weight": 570.74,
"QED": 0.18245182886472874
} | C31H30N4O3S2 | ['[5*]N1CCN(C)CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[7*]... |
CCOC(=O)c1cnn(C2CCCN(C(=O)NCCC(C)C)C2)c1 | {
"ESOL (logS)": -7.514915200000001,
"LogP": 2.4524,
"Molecular Weight": 336.4360000000001,
"QED": 0.8096793700336571
} | C17H28N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[9*]n1cc([16*])cn1', '[5*]N1CCCC([15*])C1'... |
O=C(NCc1cc(=O)[nH]c2ccccc12)NC1CCc2ccccc21 | {
"ESOL (logS)": -5.696348200000001,
"LogP": 3.014800000000002,
"Molecular Weight": 333.3910000000001,
"QED": 0.6891508784146084
} | C20H19N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12', '[5*]NC1CCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12', ['8', '16']]] |
NC(=O)c1cccc2cccc(Br)c12 | {
"ESOL (logS)": -3.7003450000000004,
"LogP": 2.701200000000001,
"Molecular Weight": 250.09499999999997,
"QED": 0.830213715735875
} | C11H8BrNO | ['[6*]C(N)=O', '[16*]c1cccc2cccc(Br)c12'] | [['[6*]C(N)=O', '[16*]c1cccc2cccc(Br)c12', ['6', '16']]] |
CC(=O)Nc1cccc(CCc2ccc(NC(=N)N)cc2)c1.Cl | {
"ESOL (logS)": -7.1967201,
"LogP": 3.1573700000000007,
"Molecular Weight": 332.835,
"QED": 0.5004356219061061
} | C17H21ClN4O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]NC(=N)N', 'Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C1CN(C(=O)C2(c3ccccc3)CCC2)CCN1 | {
"ESOL (logS)": -3.3956111999999994,
"LogP": 1.0666999999999998,
"Molecular Weight": 258.3209999999999,
"QED": 0.8622550987088364
} | C15H18N2O2 | ['[5*]N1CCNC(=O)C1', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['15', '16']]] |
CCCN(C(C)C)S(=O)(=O)c1ccc(NCC)nc1 | {
"ESOL (logS)": -7.9227356,
"LogP": 2.3225000000000007,
"Molecular Weight": 285.41299999999995,
"QED": 0.8348806271965687
} | C13H23N3O2S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C(C)C', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N[5*]', '[4*]CC'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']]] |
O=C(c1cccc2ccccc12)N(Cc1ccsc1)C1CC1 | {
"ESOL (logS)": -7.538834600000002,
"LogP": 4.706100000000003,
"Molecular Weight": 307.41800000000006,
"QED": 0.6835447000298837
} | C19H17NOS | ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC(CO)NC(=O)CSc1ccc(C(C)(C)C)cc1 | {
"ESOL (logS)": -6.5759262000000005,
"LogP": 2.573200000000001,
"Molecular Weight": 281.421,
"QED": 0.8156112095669361
} | C15H23NO2S | ['[4*]C(C)CO', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
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