smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCc1nc(-c2ccnc(N3CCNCC3)n2)no1.Cl.Cl | {
"ESOL (logS)": -4.443568599999999,
"LogP": 1.3421999999999996,
"Molecular Weight": 333.223,
"QED": 0.9078238574524239
} | C12H18Cl2N6O | ['[8*]CC', '[14*]c1noc([14*])n1', '[14*]c1ccnc([14*])n1', '[5*]N1CCNCC1', 'Cl', 'Cl'] | [['[5*]N1CCNCC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccnc([14*])n1', ['14', '14']]] |
NCc1cc(=O)c2ccc(Oc3cccc(C(=O)Nc4ccccc4)c3)cc2o1 | {
"ESOL (logS)": -8.180392400000002,
"LogP": 4.296300000000003,
"Molecular Weight": 386.4070000000001,
"QED": 0.5333343876212677
} | C23H18N2O4 | ['[8*]CN', '[14*]c1cc(=O)c2ccc([16*])cc2o1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CN', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['8', '14']]] |
CC(=O)Nc1ccc(NCCOc2ccccc2F)cc1 | {
"ESOL (logS)": -7.800846400000001,
"LogP": 3.275000000000002,
"Molecular Weight": 288.322,
"QED": 0.802041795813468
} | C16H17FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COc1cc(/C=C2\CCC/C(=C\c3cccc(OC)c3OC)C2=O)cc(OC)c1 | {
"ESOL (logS)": -9.508525400000003,
"LogP": 4.941000000000005,
"Molecular Weight": 394.46700000000016,
"QED": 0.6496885528013812
} | C24H26O5 | ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', '[7*]=C1CCCC(=[7*])C1=O', '[7*]=Cc1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[7*]=Cc1cc([16*])cc([16*])c1', '[7*]=C1CCCC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CCCC(=[7*])C1=... |
Cc1ccccc1CN1CCN(C(=O)NCCCn2cncn2)CC1 | {
"ESOL (logS)": -6.9547039999999996,
"LogP": 1.5040199999999997,
"Molecular Weight": 342.44700000000006,
"QED": 0.8082359583119902
} | C18H26N6O | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccc(Br)cc1 | {
"ESOL (logS)": -6.879431200000001,
"LogP": 2.7977000000000016,
"Molecular Weight": 416.2710000000001,
"QED": 0.327891492168356
} | C20H18BrNO4 | ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)C2C3C=CC(C4CC34)C2C1=O', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)C2C3C=CC(C4CC34)C2C1=O', ['8', '10']]] |
CN(C)C[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O | {
"ESOL (logS)": -6.9147144,
"LogP": 2.2771999999999992,
"Molecular Weight": 387.43200000000013,
"QED": 0.7599519602717134
} | C21H25NO6 | ['[5*]N(C)C', '[4*]C[8*]', '[13*][C@@H]1OC[C@@H]([13*])O1', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1OC[C@@H]([13*])O1', ['8', '13']], ['[8*]C([8*])[8*]', '[13*][C@@H]1OC[C@@H]([13*])O1', ['8', '13']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccc(Cn2nc(-c3ccccc3Cl)ccc2=O)o1 | {
"ESOL (logS)": -6.426182800000002,
"LogP": 2.991600000000002,
"Molecular Weight": 344.7540000000001,
"QED": 0.680079781408413
} | C17H13ClN2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]C[8*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1Cl', ['14', '16']]] |
Cc1ccoc1C(=O)Nc1cc(Cl)ccc1N | {
"ESOL (logS)": -4.482076599999999,
"LogP": 3.07592,
"Molecular Weight": 250.685,
"QED": 0.8051132468571716
} | C12H11ClN2O2 | ['[14*]c1occc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1N', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']]] |
N#CC1(NC(=O)CNC(=O)c2ccccc2)CCOCC1 | {
"ESOL (logS)": -4.5667672,
"LogP": 0.6053799999999991,
"Molecular Weight": 287.3190000000001,
"QED": 0.8482876528232237
} | C15H17N3O3 | ['[15*]C1(C#N)CCOCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCOCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COCC(O)CN(C)C(=O)C1COc2ccc(F)cc2C1 | {
"ESOL (logS)": -5.584196200000001,
"LogP": 0.8425,
"Molecular Weight": 297.3260000000001,
"QED": 0.874889838019229
} | C15H20FNO4 | ['[3*]OC', '[4*]CC(O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']]] |
CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC(=O)Nc2ccccc2)CC1 | {
"ESOL (logS)": -13.496161600000004,
"LogP": 6.690700000000008,
"Molecular Weight": 533.7130000000002,
"QED": 0.31247173314091164
} | C32H43N3O4 | ['[8*]C(C)C(C)CCCCC', '[5*]N1CCC2=C(C1)c1c(O)cc([16*])cc1OC2(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]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*]N1CCC2=C(C1)c1c(O)cc([16*])cc1OC2(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(C)C(C)CCCCC', '[5*]N1CCC2=C(C1)c1c(O)cc([16*])cc1OC2(C)C... |
COC(=O)C1CN(C(=O)Cc2ccc(C)cc2)c2ccccc2O1 | {
"ESOL (logS)": -5.3912303999999995,
"LogP": 2.50472,
"Molecular Weight": 325.36400000000003,
"QED": 0.8138023572852298
} | C19H19NO4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccccc21', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CC([13*])Oc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccccc21', ['6', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
c1ccc(-c2cc3c(NC4CC4)ncnc3s2)cc1 | {
"ESOL (logS)": -5.8651514,
"LogP": 3.9326000000000016,
"Molecular Weight": 267.35699999999997,
"QED": 0.7809187339282913
} | C15H13N3S | ['[16*]c1ccccc1', '[14*]c1cc2c([14*])ncnc2s1', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2s1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[14*]c1cc2c([14*])ncnc2s1', '[16*]c1ccccc1', ['14', '16']]] |
CN(C(=O)c1ccc2c(c1)CCC(=O)N2C)c1cc(F)ccc1F | {
"ESOL (logS)": -5.220822800000001,
"LogP": 3.150400000000002,
"Molecular Weight": 330.334,
"QED": 0.8486179375642116
} | C18H16F2N2O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC(=O)N2C', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC(=O)N2C', ['6', '16']]] |
O=C(NC(c1cccc(F)c1F)C(F)(F)F)C1CCOC1 | {
"ESOL (logS)": -5.493417800000001,
"LogP": 2.7209000000000003,
"Molecular Weight": 309.2340000000001,
"QED": 0.8719987736581775
} | C13H12F5NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C(F)(F)F', '[16*]c1cccc(F)c1F', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[4*]C([8*])C(F)(F)F', '[16*]c1cccc(F)c1F', ['8', '16']]] |
C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | {
"ESOL (logS)": -6.162374999999999,
"LogP": 0.4463999999999996,
"Molecular Weight": 332.76500000000004,
"QED": 0.5792090910252312
} | C12H13ClN2O5S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(N)(=O)=O)c1', ['6', '16']]] |
Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 | {
"ESOL (logS)": -6.664573200000001,
"LogP": 3.353720000000001,
"Molecular Weight": 346.40800000000013,
"QED": 0.7575289619404257
} | C17H18N2O4S | ['[16*]c1cccc(C)c1[16*]', '[8*]C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1O | {
"ESOL (logS)": -4.938134600000002,
"LogP": 3.2446000000000024,
"Molecular Weight": 328.39300000000014,
"QED": 0.7570728107968399
} | C17H16N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCCC3'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[14*]c1nc2sc3c(c2c(=O)[nH]1)CCCC3', '[16*]c1ccc([16*])c(O)c1', ['14', '16']]] |
O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cc2ccccc2o1 | {
"ESOL (logS)": -8.013043000000003,
"LogP": 6.146700000000003,
"Molecular Weight": 388.8100000000001,
"QED": 0.4023485125570912
} | C22H13ClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(Cl)ccc2o1', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[14*]c1nc2cc(Cl)ccc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(C(=O)N2CCc3ncnc(-c4cncnc4)c3CC2)cn1 | {
"ESOL (logS)": -4.254795400000001,
"LogP": 1.87802,
"Molecular Weight": 346.3940000000001,
"QED": 0.7042513112938144
} | C19H18N6O | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N1CCc2ncnc([14*])c2CC1', '[16*]c1cncnc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ncnc([14*])c2CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[5*]N1CCc2ncnc([14*])c2CC1', '[16*]c1cncnc1', ['14', '16']]] |
Cc1ccnc2nc(C(=O)Nc3ccc(-c4nccs4)cc3)nn12 | {
"ESOL (logS)": -5.386923600000001,
"LogP": 2.8085200000000006,
"Molecular Weight": 336.38000000000005,
"QED": 0.6216560510507709
} | C16H12N6OS | ['[14*]c1nc2nccc(C)n2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1', ['6', '14']], ['[14*]c1nccs1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(C)n(C(C)C(=O)N2CCN(Cc3c(C)noc3C)CC2)n1 | {
"ESOL (logS)": -5.812184800000001,
"LogP": 2.01018,
"Molecular Weight": 345.4470000000001,
"QED": 0.8478759779440406
} | C18H27N5O2 | ['[9*]n1nc(C)cc1C', '[1*]C(=O)C([8*])C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1nc(C)cc1C', ['8', '9']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCS[C@H]1CC[C@H](NC(=O)NCC[C@H](O)c2ccccc2)C1 | {
"ESOL (logS)": -8.565943800000001,
"LogP": 3.0835000000000017,
"Molecular Weight": 322.47400000000005,
"QED": 0.7227745839048454
} | C17H26N2O2S | ['[4*]CC', '[11*]S[11*]', '[15*][C@H]1CC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[C@@H]([8*])O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', ['5', '15']], ['[4*]CC[C@@H]([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[15*][C@H]... |
Cc1cc(OCC(=O)Nc2nc3c(s2)CN(C)CC3)no1 | {
"ESOL (logS)": -5.0941502000000005,
"LogP": 1.4449199999999998,
"Molecular Weight": 308.3630000000001,
"QED": 0.9204424969822078
} | C13H16N4O3S | ['[14*]c1cc(C)on1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2c(s1)CN(C)CC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)on1', ['3', '14']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CN(C)CC2', ['5', '14']]] |
Cc1cc(C)c(OCCC(=O)NC(C)(C)CO)cc1C | {
"ESOL (logS)": -7.1109078,
"LogP": 2.2678600000000007,
"Molecular Weight": 279.38000000000005,
"QED": 0.8395466061591105
} | C16H25NO3 | ['[16*]c1cc(C)c(C)cc1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C(C)(C)CO'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c(C)cc1C', ['3', '16']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']]] |
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC1CCCCCC1 | {
"ESOL (logS)": -6.992330400000002,
"LogP": 3.8706400000000025,
"Molecular Weight": 325.45600000000013,
"QED": 0.8674812685136145
} | C20H27N3O | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
Cn1cc(C(=O)NC2CCN(C(=O)Cc3ccccc3O)CC2)cn1 | {
"ESOL (logS)": -5.147069800000001,
"LogP": 1.0891999999999995,
"Molecular Weight": 342.3990000000001,
"QED": 0.8706164089284342
} | C18H22N4O3 | ['[16*]c1cnn(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
CCNC(=O)C1CCCN(C(=O)Nc2cccnc2)C1 | {
"ESOL (logS)": -4.364115999999999,
"LogP": 1.4615999999999998,
"Molecular Weight": 276.34000000000003,
"QED": 0.877419013114175
} | C14H20N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Cc1ccc2ncc(C(=O)Nc3cc(C(N)=O)ccc3C)n2c1 | {
"ESOL (logS)": -5.0261884,
"LogP": 2.30234,
"Molecular Weight": 308.34100000000007,
"QED": 0.7776867083451173
} | C17H16N4O2 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
O=c1oc(-c2cccc(Cl)c2)nc2c1cnn2-c1ccccc1 | {
"ESOL (logS)": -5.324464800000001,
"LogP": 3.6941000000000024,
"Molecular Weight": 323.73900000000003,
"QED": 0.5641417372802814
} | C17H10ClN3O2 | ['[9*]n1ncc2c(=O)oc([14*])nc21', '[16*]c1cccc(Cl)c1', '[16*]c1ccccc1'] | [['[9*]n1ncc2c(=O)oc([14*])nc21', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1ncc2c(=O)oc([14*])nc21', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
COc1ccc(CN(C)C(=O)CCn2ncc3c(C)cccc32)cc1 | {
"ESOL (logS)": -8.251295200000001,
"LogP": 3.402020000000002,
"Molecular Weight": 337.42300000000006,
"QED": 0.6924745823779439
} | C20H23N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[9*]n1ncc2c(C)cccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2c(C)cccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=[S@](C[C@@H]1CCC[NH2+]C1)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -5.0529538,
"LogP": 2.0744,
"Molecular Weight": 293.239,
"QED": 0.9092464742022066
} | C12H16Cl2NOS+ | ['[8*]C[S@@](=O)c1ccc(Cl)c(Cl)c1', '[15*][C@@H]1CCC[NH2+]C1'] | [['[8*]C[S@@](=O)c1ccc(Cl)c(Cl)c1', '[15*][C@@H]1CCC[NH2+]C1', ['8', '15']]] |
Nc1cc(Cl)ccc1SCC(=O)N1CCCCC1 | {
"ESOL (logS)": -5.4687184,
"LogP": 3.0268000000000015,
"Molecular Weight": 284.812,
"QED": 0.6854488026284825
} | C13H17ClN2OS | ['[16*]c1ccc(Cl)cc1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1N', ['11', '16']]] |
CC(=O)NC(C)Cc1ccc(C#Cc2cc(OCc3ccccc3)ncn2)cc1 | {
"ESOL (logS)": -8.559070400000001,
"LogP": 3.5225000000000026,
"Molecular Weight": 385.467,
"QED": 0.6596326346616388
} | C24H23N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[14*]c1cc(C#Cc2ccc([16*])cc2)ncn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C#Cc2ccc([16*])cc2)ncn1', ['3', '14']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[14*]c1cc(C#Cc2ccc([16*])cc2)ncn1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(-n2c(C)cc(C(=O)COc3ccc(C#N)cc3)c2C)no1 | {
"ESOL (logS)": -7.443332800000002,
"LogP": 3.5239400000000023,
"Molecular Weight": 335.36300000000006,
"QED": 0.6663543753310784
} | C19H17N3O3 | ['[14*]c1cc(C)on1', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[14*]c1cc(C)on1', ['9', '14']]] |
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1 | {
"ESOL (logS)": -10.062165000000004,
"LogP": 4.197940000000003,
"Molecular Weight": 482.49400000000026,
"QED": 0.38618549171249555
} | C23H20N3O7S- | ['[14*]c1cc(C)on1', '[5*][N-][5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[5*][N-][5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*][N-][5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc... |
Cc1nc2c(cnn2C(C)C)cc1C(=O)NC(C)C1CC1 | {
"ESOL (logS)": -6.040369400000001,
"LogP": 2.8489200000000015,
"Molecular Weight": 286.3790000000001,
"QED": 0.9398302366909764
} | C16H22N4O | ['[9*]n1ncc2cc([16*])c(C)nc21', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])c(C)nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])c(C)nc21', ['8', '9']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']]] |
O=C1NCCN(C(=O)C2CC2)C1c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -4.390591199999999,
"LogP": 2.1148999999999996,
"Molecular Weight": 312.291,
"QED": 0.9091689150746018
} | C15H15F3N2O2 | ['[5*]N1CCNC(=O)C1[13*]', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CNC(=O)Cc1ccc(NC(=O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -5.8840932,
"LogP": 2.53582,
"Molecular Weight": 282.34299999999996,
"QED": 0.9050424279420648
} | C17H18N2O2 | ['[5*]NC', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)(O)C#Cc1ccc(C(=O)NCC(N)=O)cc1 | {
"ESOL (logS)": -3.2929995999999995,
"LogP": 0.0240999999999999,
"Molecular Weight": 260.29299999999995,
"QED": 0.6690793966379026
} | C14H16N2O3 | ['[16*]c1ccc(C#CC(C)(C)O)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#CC(C)(C)O)cc1', ['6', '16']]] |
Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -9.133181800000003,
"LogP": 6.294900000000003,
"Molecular Weight": 456.35400000000016,
"QED": 0.3154950951341039
} | C22H15Cl2N3O2S | ['[16*]c1ccc(N)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2ccccc2c1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[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*]', '[16*]c1ccc(N)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2ccccc2c1Cl', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1[16*]', ['6', '16']]] |
O=c1ncn(Cc2cccs2)cc1-c1ccccc1 | {
"ESOL (logS)": -5.3623772,
"LogP": 3.020100000000001,
"Molecular Weight": 268.341,
"QED": 0.73156286745783
} | C15H12N2OS | ['[9*]n1cnc(=O)c([16*])c1', '[8*]C[8*]', '[14*]c1cccs1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cnc(=O)c([16*])c1', ['8', '9']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[9*]n1cnc(=O)c([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
CCC(Sc1nnnn1Cc1ccco1)C(=O)Nc1cc(C)on1 | {
"ESOL (logS)": -7.8557442,
"LogP": 2.1202199999999998,
"Molecular Weight": 348.3880000000001,
"QED": 0.6462022280502809
} | C14H16N6O3S | ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCN(Cc1cnc2ccccn12)C(=O)c1ccc(OC(C)C)cc1 | {
"ESOL (logS)": -8.4918166,
"LogP": 3.783800000000003,
"Molecular Weight": 337.42300000000006,
"QED": 0.6874986206311656
} | C20H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cnc2ccccn12', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc2ccccn1... |
COc1ccc(Nc2ncnc3sc(C(=O)O)cc23)c(OC)c1 | {
"ESOL (logS)": -6.985077600000001,
"LogP": 3.1503000000000005,
"Molecular Weight": 331.3530000000001,
"QED": 0.7414235801606143
} | C15H13N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2s1', '[6*]C(=O)O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1cc2c([14*])ncnc2s1', ['6', '14']]] |
CC(C)Cc1cc(CNC(=O)CC2CCc3ccccc32)no1 | {
"ESOL (logS)": -8.226882600000001,
"LogP": 3.6094000000000026,
"Molecular Weight": 312.413,
"QED": 0.8862464226120172
} | C19H24N2O2 | ['[8*]CC(C)C', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC1CCc2ccccc21'] | [['[1*]C(=O)CC1CCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
Cc1cccc(NC(=O)C2(C)Sc3ccccc3NC2=O)c1C | {
"ESOL (logS)": -5.373185400000002,
"LogP": 3.7450400000000013,
"Molecular Weight": 326.4210000000001,
"QED": 0.8265468755190787
} | C18H18N2O2S | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1(C)Sc2ccccc2NC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1(C)Sc2ccccc2NC1=O', ['6', '13']]] |
CCOCC(=O)NC(c1ccc(OC)cc1)C1CCOCC1 | {
"ESOL (logS)": -8.054646000000002,
"LogP": 2.3156,
"Molecular Weight": 307.39000000000016,
"QED": 0.8396910016988759
} | C17H25NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[15*]C1CCOCC1'] | [['[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']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['... |
COc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1OC | {
"ESOL (logS)": -9.066941800000002,
"LogP": 2.0180999999999996,
"Molecular Weight": 413.47400000000033,
"QED": 0.6883955023351797
} | C22H27N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]'... |
CC(CNC(=O)c1cc[nH]c(=O)c1)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -6.3908084,
"LogP": 2.927200000000001,
"Molecular Weight": 324.30199999999996,
"QED": 0.9082082281476135
} | C16H15F3N2O2 | ['[4*]CC([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc[nH]c(=O)c1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc[nH]c(=O)c1', ['6', '16']], ['[4*]CC([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N#Cc1cccnc1NCCNC(=O)c1cnns1 | {
"ESOL (logS)": -5.0541241999999995,
"LogP": 0.6466799999999999,
"Molecular Weight": 274.30899999999997,
"QED": 0.7756459186541451
} | C11H10N6OS | ['[14*]c1ncccc1C#N', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnns1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']]] |
Nc1sncc1-c1ccccc1 | {
"ESOL (logS)": -2.9158618,
"LogP": 2.3923000000000005,
"Molecular Weight": 176.244,
"QED": 0.7241864001811394
} | C9H8N2S | ['[16*]c1cnsc1N', '[16*]c1ccccc1'] | [['[16*]c1cnsc1N', '[16*]c1ccccc1', ['16', '16']]] |
O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1CCCCC1 | {
"ESOL (logS)": -12.473349400000005,
"LogP": 4.3944000000000045,
"Molecular Weight": 472.0770000000004,
"QED": 0.5029213722110774
} | C26H38ClN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1',... |
COCCCNC(=O)C(N)c1ccc(O)c(F)c1 | {
"ESOL (logS)": -5.8377114,
"LogP": 0.6838,
"Molecular Weight": 256.277,
"QED": 0.653514161807512
} | C12H17FN2O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccc(O)c(F)c1'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc(O)c(F)c1', ['8', '16']]] |
OCCOCCOc1ccc(-n2cnnn2)cc1 | {
"ESOL (logS)": -6.0750996,
"LogP": 0.04999999999999982,
"Molecular Weight": 250.25800000000004,
"QED": 0.6991036455724008
} | C11H14N4O3 | ['[4*]CCO', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)CCNCC(S)[C@H](N)CC(C)C | {
"ESOL (logS)": -8.2502664,
"LogP": 2.2939,
"Molecular Weight": 232.43699999999998,
"QED": 0.4436616756451947
} | C12H28N2S | ['[4*]CCC(C)C', '[5*]N[5*]', '[4*]CC(S)[C@H](N)CC(C)C'] | [['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(S)[C@H](N)CC(C)C', '[5*]N[5*]', ['4', '5']]] |
CCCC1CN(C(=O)C(C)NC(=O)c2n[nH]c3ccccc23)CCO1 | {
"ESOL (logS)": -6.355854000000001,
"LogP": 1.7086999999999994,
"Molecular Weight": 344.41500000000013,
"QED": 0.8642961550027646
} | C18H24N4O3 | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
COc1c(C)cnc(CNC(=O)Nc2nccs2)c1C | {
"ESOL (logS)": -5.716358,
"LogP": 2.48524,
"Molecular Weight": 292.36400000000003,
"QED": 0.90740291903442
} | C13H16N4O2S | ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ncc(C)c([16*])c1C', ['8', '14']]] |
CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)c(F)cc21 | {
"ESOL (logS)": -8.311755200000004,
"LogP": 6.257100000000006,
"Molecular Weight": 404.4810000000001,
"QED": 0.5245047590687376
} | C26H25FO3 | ['[16*]c1cc2c(cc1F)C(C)(C)CCC2(C)C', '[6*]C([6*])=O', '[16*]c1ccc2cc([16*])ccc2c1', '[6*]C(=O)O'] | [['[6*]C([6*])=O', '[16*]c1cc2c(cc1F)C(C)(C)CCC2(C)C', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc2cc([16*])ccc2c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc2cc([16*])ccc2c1', ['6', '16']]] |
CCCCCCCC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -16.660121000000004,
"LogP": 4.337900000000002,
"Molecular Weight": 447.6200000000002,
"QED": 0.2820630587075893
} | C25H41N3O4 | ['[1*]C(=O)[C@@H]([4*])CCCCCCCC', '[5*]N[5*]', '[4*][C@H](C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])CCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5... |
O=C(c1ccnnc1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1 | {
"ESOL (logS)": -6.7764892,
"LogP": 2.3307,
"Molecular Weight": 338.411,
"QED": 0.8368509647299118
} | C19H22N4O2 | ['[1*]C([6*])=O', '[16*]c1ccnnc1', '[5*]N1C[C@H]2CCC[C@@]2([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2CCC[C@@]2([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[5*]N1C[C@H]2CCC[C@@]2([15*])C1', ['8', '15']]] |
CC(CCc1ccco1)NC(=O)NCc1ccncc1 | {
"ESOL (logS)": -7.2165962,
"LogP": 2.4951000000000008,
"Molecular Weight": 273.33599999999996,
"QED": 0.8493867515786412
} | C15H19N3O2 | ['[4*]C(C)CC[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cc1ccc(-c2nnc(C(C)NCCn3cc(C)cn3)o2)cc1 | {
"ESOL (logS)": -7.576078000000001,
"LogP": 2.9007400000000017,
"Molecular Weight": 311.38900000000007,
"QED": 0.7578163791827988
} | C17H21N5O | ['[16*]c1ccc(C)cc1', '[14*]c1nnc([14*])o1', '[4*]C([8*])C', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc(C)cn1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[4*]C([8*])C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC1CCCN(S(=O)(=O)N(C(C)C)C2CCC2)C1 | {
"ESOL (logS)": -5.771846,
"LogP": 2.226,
"Molecular Weight": 274.43000000000006,
"QED": 0.788508036811358
} | C13H26N2O2S | ['[5*]N([5*])S(=O)(=O)N1CCCC(C)C1', '[4*]C(C)C', '[15*]C1CCC1'] | [['[4*]C(C)C', '[5*]N([5*])S(=O)(=O)N1CCCC(C)C1', ['4', '5']], ['[5*]N([5*])S(=O)(=O)N1CCCC(C)C1', '[15*]C1CCC1', ['5', '15']]] |
Cc1ccccc1CNc1ccc(-c2ccccn2)nn1 | {
"ESOL (logS)": -6.362572200000002,
"LogP": 3.459120000000002,
"Molecular Weight": 276.343,
"QED": 0.7925307538829987
} | C17H16N4 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc([14*])nn1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[14*]c1ccc([14*])nn1', '[14*]c1ccccn1', ['14', '14']]] |
CCN1CC(C(=O)N2CC3CCCC3C2)CC1=O | {
"ESOL (logS)": -3.441499399999999,
"LogP": 1.1132999999999995,
"Molecular Weight": 250.34199999999993,
"QED": 0.7364606166756694
} | C14H22N2O2 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CC2CCCC2C1'] | [['[1*]C([6*])=O', '[5*]N1CC2CCCC2C1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
Clc1ccc(Nc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)cc1.[I-] | {
"ESOL (logS)": -11.389982000000003,
"LogP": 3.9413000000000045,
"Molecular Weight": 528.8650000000001,
"QED": 0.20813221446721814
} | C26H26ClIN2 | ['[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[8*]CCCCC[n+]1cc([16*])cc2ccccc21', '[16*]c1ccccc1', '[I-]'] | [['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[8*]CCCCC[n+]1cc([16*])cc2ccccc21', ['5', '16']], ['[8*]CCCCC[n+]1cc([16*])cc2ccccc21', '[16*]c1ccccc1', ['8', '16']]] |
C=CCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O | {
"ESOL (logS)": -8.384248199999998,
"LogP": 1.8355,
"Molecular Weight": 279.33599999999996,
"QED": 0.38617145587427115
} | C15H21NO4 | ['[1*]C(=O)CCC=C', '[3*]O[3*]', '[4*][C@@H]([8*])C', '[10*]N1C[C@@H]([15*])C1=O', '[1*]C(=O)CCC=C'] | [['[1*]C(=O)CCC=C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC=C', '[10*]N1C[C@@H]([15*])C1=O', ['1', '10']], ['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[4*][C@@H]([8*])C', '[10*]N1C[C@@H]([15*])C1=O', ['8', '15']]] |
CC(C)NC(=O)Nc1ccc(NC(=O)C2CCc3ccccc32)cc1 | {
"ESOL (logS)": -7.009572600000001,
"LogP": 3.8850000000000025,
"Molecular Weight": 337.423,
"QED": 0.792075973072158
} | C20H23N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C1CCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1CCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
C=C(CC[C@]12O[C@H](CNS(=O)(=O)C(F)(F)F)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 | {
"ESOL (logS)": -12.439682400000002,
"LogP": 0.05870000000000375,
"Molecular Weight": 655.5970000000001,
"QED": 0.12225052931771997
} | C26H32F3NO13S | ['[4*][C@H](C(=C)CC[8*])[C@H](C)C[8*]', '[13*][C@H]1O[C@@]2([13*])O[C@]([15*])([C@H](O)[C@H]2O)[C@@]1([15*])O', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F', '[6*]C(=O)O', '[6*]C(=O)O', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H](C(=C)CC[8*])[C@H](C)C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F', ['5', '12']], ['[6*]C(=O)O', '[13*][C@H]1O[C@@]2([13*])O[C@]([15*])([C@H](O)[C@H]2O)[C@@]1([15*])O', ['6', '13']], ['[6*]C(=O)O', '[... |
COc1cccc(C(=O)NCCc2cc(F)cc(F)c2)c1F | {
"ESOL (logS)": -7.203129400000002,
"LogP": 3.0850000000000017,
"Molecular Weight": 309.287,
"QED": 0.9215415640998318
} | C16H14F3NO2 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3cccc(C)c3)cc21 | {
"ESOL (logS)": -10.463408600000005,
"LogP": 5.901120000000004,
"Molecular Weight": 461.5650000000002,
"QED": 0.3307714535662504
} | C30H27N3O2 | ['[8*]CC', '[9*]n1c([14*])nc2ccc([16*])cc21', '[8*]C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2ccc([16*])cc21', ['6', '16']], ['[8*]CC', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '9']], ['[8*]C([8*])([8*])O', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '14']], ['[8*]C([8*])([8*])O', '[16*]... |
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)CCCCCCCC(=O)O[C@@H](c1ccnc2ccc(OC)cc12)[C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c1ccnc2ccc(OC)cc12 | {
"ESOL (logS)": -23.2577292,
"LogP": 9.192500000000004,
"Molecular Weight": 801.0409999999998,
"QED": 0.05500541648887878
} | C49H60N4O6 | ['[13*][C@H]1C[C@@H]2CCN1C[C@@H]2C=C', '[4*]C([8*])[8*]', '[3*]O[3*]', '[1*]C(=O)CCCCCCCC([1*])=O', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc2nccc([16*])c2c1', '[3*]OC', '[13*][C@H]1C[C@@H]2CCN1C[C@@H]2C=C', '[16*]c1ccc2nccc([16*])c2c1', '[3*]OC'] | [['[1*]C(=O)CCCCCCCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[4*... |
Cc1ccc(Br)c(NCC(=O)NC2CC2)c1 | {
"ESOL (logS)": -5.833900400000001,
"LogP": 2.4480200000000005,
"Molecular Weight": 283.1690000000001,
"QED": 0.8908144686120296
} | C12H15BrN2O | ['[16*]c1cc(C)ccc1Br', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1Br', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
COc1ccc(C2(CNC3=NC=NC4=NC=NC43)CCCC2)cc1 | {
"ESOL (logS)": -5.821060000000001,
"LogP": 2.346,
"Molecular Weight": 323.40000000000015,
"QED": 0.9236828598900256
} | C18H21N5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CCCC1', '[4*]C[8*]', '[5*]NC1=NC=NC2=NC=NC21'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]NC1=NC=NC2=NC=NC21', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[15*]C1([15*])CCCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cl.c1coc(CNC2=NCc3cccnc3N2)c1 | {
"ESOL (logS)": -3.8648901999999996,
"LogP": 2.1677,
"Molecular Weight": 264.716,
"QED": 0.8726562209364045
} | C12H13ClN4O | ['Cl', '[14*]c1ccco1', '[4*]C[8*]', '[5*]NC1=NCc2cccnc2N1'] | [['[4*]C[8*]', '[5*]NC1=NCc2cccnc2N1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCCC#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 | {
"ESOL (logS)": -10.221661400000002,
"LogP": 4.886800000000003,
"Molecular Weight": 427.57700000000006,
"QED": 0.41088588734661746
} | C25H25N5S | ['[14*]c1nc([14*])c2scc(C#CCCC)c2n1', '[5*]N[5*]', '[4*]C[C@@H](N)C[8*]', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[4*]C[C@@H](N)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2scc(C#CCCC)c2n1', ['5', '14']], ['[4*]C[C@@H](N)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc([14*])c2scc(C#CCCC)c2n1', '[16*]c1ccncc1', ['14', '16']]] |
Nc1ccc(-c2nc3ccccc3s2)cc1 | {
"ESOL (logS)": -3.952749800000001,
"LogP": 3.5455000000000014,
"Molecular Weight": 226.30400000000003,
"QED": 0.6444004745432785
} | C13H10N2S | ['[16*]c1ccc(N)cc1', '[14*]c1nc2ccccc2s1'] | [['[14*]c1nc2ccccc2s1', '[16*]c1ccc(N)cc1', ['14', '16']]] |
CCCn1c(C)nnc1SCC(=O)Nc1nnc(-c2ccco2)o1 | {
"ESOL (logS)": -8.0133072,
"LogP": 2.3703200000000004,
"Molecular Weight": 348.3880000000001,
"QED": 0.6476613236286503
} | C14H16N6O3S | ['[8*]CCC', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[8*]CCC', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
CCc1onc(C)c1NC(=O)c1ccc(Br)cc1C | {
"ESOL (logS)": -6.237021200000001,
"LogP": 3.8686400000000027,
"Molecular Weight": 323.19000000000005,
"QED": 0.9327696128924841
} | C14H15BrN2O2 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1C', ['6', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
CC(C)CNC(=O)C(NC(=O)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.7862984,
"LogP": 2.929900000000001,
"Molecular Weight": 310.397,
"QED": 0.8616383551566179
} | C19H22N2O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(COC(=O)c2ccc(S(C)=O)cc2)c1 | {
"ESOL (logS)": -6.9205234,
"LogP": 2.789600000000001,
"Molecular Weight": 304.367,
"QED": 0.7971049948718666
} | C16H16O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(S(C)=O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)=O)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cccc(C)c1OC1CCN(S(=O)(=O)N(C)C(C)C)CC1 | {
"ESOL (logS)": -7.173965000000002,
"LogP": 2.7316400000000005,
"Molecular Weight": 340.48900000000015,
"QED": 0.8279952133999267
} | C17H28N2O3S | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[5*]N(C)S(=O)(=O)N1CCC([15*])CC1', '[4*]C(C)C'] | [['[3*]O[3*]', '[5*]N(C)S(=O)(=O)N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[4*]C(C)C', '[5*]N(C)S(=O)(=O)N1CCC([15*])CC1', ['4', '5']]] |
C[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OCC(C)(C)C)c2cn1)c1ccccc1 | {
"ESOL (logS)": -8.285139600000003,
"LogP": 4.435200000000004,
"Molecular Weight": 410.4780000000001,
"QED": 0.49556176333989593
} | C21H26N6O3 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(C)(C)C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)(C)C', ['3', '4']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5',... |
Cc1ccc(S(C)(=O)=O)cc1C(=O)NCc1nnc2n1CCC2 | {
"ESOL (logS)": -4.9570048,
"LogP": 0.8662199999999995,
"Molecular Weight": 334.4010000000001,
"QED": 0.8950715175539187
} | C15H18N4O3S | ['[16*]c1cc(S(C)(=O)=O)ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12 | {
"ESOL (logS)": -6.8788906000000045,
"LogP": 6.474500000000006,
"Molecular Weight": 400.6380000000001,
"QED": 0.5091686332091534
} | C21H24N2S3 | ['CSC(=S)N1CC2(CCCCC2)CS/C1=N\\c1cccc2ccccc12'] | [] |
CCSc1nnc(-c2ccc(OC)c(OC)c2)n1N | {
"ESOL (logS)": -5.8766916,
"LogP": 1.7881,
"Molecular Weight": 280.353,
"QED": 0.66450430678547
} | C12H16N4O2S | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC(C)CC(NC(Cc1ccccc1)NP(=O)(O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O | {
"ESOL (logS)": -14.741568400000006,
"LogP": 0.8846000000000034,
"Molecular Weight": 563.5920000000004,
"QED": 0.10698005615310509
} | C26H38N5O7P | ['[4*]C(CC(C)C)C(=O)O', '[5*]N[5*]', '[4*]C(C[8*])NP(=O)(O)CN[5*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C(N)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[4*]C(C[8*])NP(=O)(O)CN[5*]', ['1', '5']], ['[1*]C(=O)C(N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC(C)C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])NP(=O)(O)CN[5*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])NP(=O)(O)CN[5*]', '[16*]c1ccccc1', ['8',... |
C=C(c1cccn1C)N(C)Cc1ccccc1 | {
"ESOL (logS)": -6.041716600000001,
"LogP": 3.1278000000000024,
"Molecular Weight": 226.323,
"QED": 0.7772890365580853
} | C15H18N2 | ['[5*]N(C)C(=C)c1cccn1C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N(C)C(=C)c1cccn1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3ccccc3O)CC2)C1=O | {
"ESOL (logS)": -8.191591400000002,
"LogP": 3.057000000000002,
"Molecular Weight": 373.4970000000001,
"QED": 0.7786495980900201
} | C21H31N3O3 | ['[8*]CC', '[5*]N1CCC2(CC1)C(=O)N([10*])C(=O)N2[10*]', '[8*]CCC(C)C', '[4*]C[8*]', '[16*]c1ccccc1O'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)C(=O)N([10*])C(=O)N2[10*]', ['4', '5']], ['[8*]CC', '[5*]N1CCC2(CC1)C(=O)N([10*])C(=O)N2[10*]', ['8', '10']], ['[8*]CCC(C)C', '[5*]N1CCC2(CC1)C(=O)N([10*])C(=O)N2[10*]', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O | {
"ESOL (logS)": -1.7203481999999992,
"LogP": 1.0772999999999993,
"Molecular Weight": 300.266,
"QED": 0.5340448006825907
} | C16H12O6 | ['O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O'] | [] |
Cc1ccc(CNC(=O)N2CCOCC2C2CC2)s1 | {
"ESOL (logS)": -5.0318962,
"LogP": 2.376920000000001,
"Molecular Weight": 280.3929999999999,
"QED": 0.9233385775344877
} | C14H20N2O2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
Cc1ccc2[nH]nc(C(=O)Nc3ccc(-c4csnn4)cc3)c2c1 | {
"ESOL (logS)": -5.971966000000001,
"LogP": 3.642120000000001,
"Molecular Weight": 335.39200000000005,
"QED": 0.59852775764273
} | C17H13N5OS | ['[14*]c1n[nH]c2ccc(C)cc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1csnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12', ['6', '14']], ['[14*]c1csnn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCn1nc(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2c1=O | {
"ESOL (logS)": -6.9718736,
"LogP": 2.787700000000001,
"Molecular Weight": 355.42300000000006,
"QED": 0.7599465020113523
} | C17H17N5O2S | ['[8*]CCC', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
COc1ccccc1C(=O)N(CCCc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1 | {
"ESOL (logS)": -13.940799200000004,
"LogP": 6.335600000000007,
"Molecular Weight": 479.5760000000002,
"QED": 0.2883888150781698
} | C31H29NO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CCC[8*]', '[16*]c... |
COc1cc(OC)c(F)c(COc2ccc(NC(=O)c3ccc(N4C[C@H](C)N[C@H](C)C4)cc3)nc2)c1F | {
"ESOL (logS)": -11.112640400000004,
"LogP": 4.394900000000003,
"Molecular Weight": 512.5570000000002,
"QED": 0.46302811177781317
} | C27H30F2N4O4 | ['[3*]OC', '[16*]c1cc([16*])c(F)c([16*])c1F', '[3*]OC', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1C[C@@H](C)N[C@@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(F)c([16*])c1F', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)c([16*])c1F', ['3', '16']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1C[C... |
CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -13.8197776,
"LogP": 1.8501000000000007,
"Molecular Weight": 523.5830000000002,
"QED": 0.17954485920990476
} | C25H37N3O9 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C(=O)O)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C(=O)O)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([1... |
NC(=O)CCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O | {
"ESOL (logS)": -7.4350436,
"LogP": 0.6335999999999995,
"Molecular Weight": 312.23800000000006,
"QED": 0.46141206608656526
} | C11H12N4O7 | ['[4*]C(CCC(N)=O)C(=O)O', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]'] | [['[4*]C(CCC(N)=O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', ['5', '16']]] |
CC(C)(CNC(=O)COC1CCCCC1)c1ccncc1 | {
"ESOL (logS)": -7.5960844000000005,
"LogP": 2.824700000000001,
"Molecular Weight": 290.4069999999999,
"QED": 0.8762054440750421
} | C17H26N2O2 | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*]C1CCCCC1', '[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*]', '[15*]C1CCCCC1', ['3', '15']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
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