smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCS(=O)(=O)c1ccc(-c2c(C)oc(N)c2C#N)cc1 | {
"ESOL (logS)": -5.0407078,
"LogP": 2.5025000000000004,
"Molecular Weight": 290.34399999999994,
"QED": 0.9362099906953347
} | C14H14N2O3S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[16*]c1c(C)oc(N)c1C#N'] | [['[16*]c1ccc(S(=O)(=O)CC)cc1', '[16*]c1c(C)oc(N)c1C#N', ['16', '16']]] |
Cc1ccc(-c2nnn(CC(=O)NCCc3ccc4c(c3)OCO4)n2)cc1 | {
"ESOL (logS)": -7.1111922,
"LogP": 1.7361199999999997,
"Molecular Weight": 365.39300000000014,
"QED": 0.715419241835694
} | C19H19N5O3 | ['[16*]c1ccc(C)cc1', '[9*]n1nnc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
O=C(NNc1nc2ccc(F)cc2s1)c1ccc(F)cc1 | {
"ESOL (logS)": -5.6556978,
"LogP": 3.3314000000000004,
"Molecular Weight": 305.309,
"QED": 0.7298086673143036
} | C14H9F2N3OS | ['[6*]C(=O)NNc1nc2ccc(F)cc2s1', '[16*]c1ccc(F)cc1'] | [['[6*]C(=O)NNc1nc2ccc(F)cc2s1', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1cc(CN(C)C(=O)c2cn(CC(=O)N(C)C)nn2)no1 | {
"ESOL (logS)": -4.9362208,
"LogP": -0.06508000000000003,
"Molecular Weight": 306.326,
"QED": 0.7670716802577652
} | C13H18N6O3 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
Cn1cccc(NC(=O)C(=O)NC[C@@H](O)c2ccc(Cl)cc2)c1=O | {
"ESOL (logS)": -4.9616088000000005,
"LogP": 0.827,
"Molecular Weight": 349.77400000000006,
"QED": 0.7115279736360106
} | C16H16ClN3O4 | ['[16*]c1cccn(C)c1=O', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[C@H]([8*])O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccn(C)c1=O', ['5', '16']], ['[4*]C[C@H]([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
C[C@H]1C[C@@H]2CCN(CC3CCOCC3)C[C@H]2O1 | {
"ESOL (logS)": -3.8107748,
"LogP": 1.9122999999999999,
"Molecular Weight": 239.35899999999995,
"QED": 0.7345594279836073
} | C14H25NO2 | ['[5*]N1CC[C@H]2C[C@H](C)O[C@@H]2C1', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CC[C@H]2C[C@H](C)O[C@@H]2C1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
CCCCCC=C(c1cc(Cl)c(OC)c(C(N)=O)c1)c1cc(Cl)c(OC)c(C(N)=O)c1 | {
"ESOL (logS)": -13.018189400000004,
"LogP": 5.220400000000004,
"Molecular Weight": 465.3770000000002,
"QED": 0.46956160801225205
} | C23H26Cl2N2O4 | ['[7*]=CCCCCC', '[7*]=C(c1cc([16*])c([16*])c(Cl)c1)c1cc([16*])c([16*])c(Cl)c1', '[3*]OC', '[6*]C(N)=O', '[3*]OC', '[6*]C(N)=O'] | [['[3*]OC', '[7*]=C(c1cc([16*])c([16*])c(Cl)c1)c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[7*]=C(c1cc([16*])c([16*])c(Cl)c1)c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[6*]C(N)=O', '[7*]=C(c1cc([16*])c([16*])c(Cl)c1)c1cc([16*])c([16*])c(Cl)c1', ['6', '16']], ['[6*]C(N)=O', '[7*]=C(c1cc([16*])c([16*])c(Cl)c... |
Cn1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1 | {
"ESOL (logS)": -4.8067872000000005,
"LogP": 1.4382999999999995,
"Molecular Weight": 339.4610000000002,
"QED": 0.8369951950237505
} | C16H25N3O3S | ['[12*]S(=O)(=O)c1ccn(C)c1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccn(C)c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COc1c(NC(=O)c2ccn(-c3ccc(F)cc3)n2)c(C)nn1C | {
"ESOL (logS)": -5.8378356,
"LogP": 2.3142199999999997,
"Molecular Weight": 329.3350000000001,
"QED": 0.7970099301118883
} | C16H16FN5O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[5*]N[5*]', '[14*]c1c([16*])c(C)nn1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CC(=O)Nc1nc(C(=O)N2CCCCC2Cn2cccn2)cs1 | {
"ESOL (logS)": -5.6607123999999995,
"LogP": 1.9928999999999992,
"Molecular Weight": 333.417,
"QED": 0.9277658661228741
} | C15H19N5O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
Cc1cccc(OC(=O)c2ccc3c(c2)S(=O)(=O)NCN3C)c1 | {
"ESOL (logS)": -4.181648800000001,
"LogP": 1.89982,
"Molecular Weight": 332.3810000000001,
"QED": 0.6713817446945874
} | C16H16N2O4S | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)S(=O)(=O)NCN2C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)S(=O)(=O)NCN2C', ['6', '16']]] |
COS(=O)(=O)[O-].Cc1cc2c3c([n+](C)c4ccc(F)cc4c3c1)-c1cc(F)ccc1N2C | {
"ESOL (logS)": -5.767227800000003,
"LogP": 4.245420000000004,
"Molecular Weight": 458.48600000000016,
"QED": 0.18460798918562052
} | C23H20F2N2O4S | ['COS(=O)(=O)[O-]', 'Cc1cc2c3c([n+](C)c4ccc(F)cc4c3c1)-c1cc(F)ccc1N2C'] | [] |
CC(C)n1nnnc1SCc1csc(CC(=O)N(C)C)n1 | {
"ESOL (logS)": -6.805101199999999,
"LogP": 1.6335,
"Molecular Weight": 326.451,
"QED": 0.7510639241613117
} | C12H18N6OS2 | ['[8*]C(C)C', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
NC(=O)c1ccc(NC(=O)CCOc2ccccc2Cl)cc1 | {
"ESOL (logS)": -7.719607,
"LogP": 2.8465000000000007,
"Molecular Weight": 318.76,
"QED": 0.8589179627389572
} | C16H15ClN2O3 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cl.Clc1ccc(C2=CCNCC2)cc1 | {
"ESOL (logS)": -3.8521106000000014,
"LogP": 3.1385000000000014,
"Molecular Weight": 230.13799999999998,
"QED": 0.7809630466210101
} | C11H13Cl2N | ['Cl', 'Clc1ccc(C2=CCNCC2)cc1'] | [] |
O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1Cc1ccccc1 | {
"ESOL (logS)": -7.014341400000002,
"LogP": 4.765200000000004,
"Molecular Weight": 346.81700000000006,
"QED": 0.5355042705739167
} | C21H15ClN2O | ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccc(Cl)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(CSc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21)NCCO | {
"ESOL (logS)": -6.864834800000001,
"LogP": 0.43209999999999976,
"Molecular Weight": 381.3890000000001,
"QED": 0.17844553727786733
} | C15H16FN5O4S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21', ['11', '14']]] |
CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -10.883373600000002,
"LogP": 2.7864000000000004,
"Molecular Weight": 519.6680000000003,
"QED": 0.5223402629228782
} | C25H37N5O5S | ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCC', '[9*]n1c(N... |
CCNC(=O)NC1(C(=O)NC2CCCc3occc32)CCCC1 | {
"ESOL (logS)": -5.899524,
"LogP": 2.405099999999999,
"Molecular Weight": 319.40500000000014,
"QED": 0.7966560392747958
} | C17H25N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]NC1CCCc2occc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC1CCCc2occc21', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']]] |
O=C(Nc1ccc(O)c2ncccc12)c1cccs1 | {
"ESOL (logS)": -4.6500866,
"LogP": 3.254200000000001,
"Molecular Weight": 270.313,
"QED": 0.7025317722551029
} | C14H10N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)c2ncccc12', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c2ncccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
COc1ccc(CC(=O)Nc2cn(C3CC3)cn2)cc1 | {
"ESOL (logS)": -6.409098,
"LogP": 2.4078,
"Molecular Weight": 271.32,
"QED": 0.9081745356703675
} | C15H17N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[9*]n1cnc([14*])c1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cnc([14*])c1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnc([14*])c1', '[15*]C1CC1', ['9', '15']]] |
N#Cc1cccc(OCCCn2ccnc2-c2ccccn2)c1 | {
"ESOL (logS)": -7.907093000000001,
"LogP": 3.2858800000000015,
"Molecular Weight": 304.353,
"QED": 0.6555235251995883
} | C18H16N4O | ['[16*]c1cccc(C#N)c1', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1ccnc1[14*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']], ['[4*]CCC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[9*]n1ccnc1[14*]', '[14*]c1ccccn1', ['14', '14']]] |
CCOc1ccccc1C(O)CCN1CCOCC1 | {
"ESOL (logS)": -6.755018599999999,
"LogP": 1.841,
"Molecular Weight": 265.35299999999995,
"QED": 0.8519843309099676
} | C15H23NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]CCC([8*])O', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC([8*])O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCC([8*])O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCC(=O)C(CCCCCCc1ccc(OC(=O)c2ccc(C)cc2)cc1)C(=O)CC | {
"ESOL (logS)": -15.773323600000005,
"LogP": 6.281620000000007,
"Molecular Weight": 422.56500000000017,
"QED": 0.16487251366250683
} | C27H34O4 | ['[8*]CCCCCCC(C(=O)CC)C(=O)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[8*]CCCCCCC(C(=O)CC)C(=O)CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC | {
"ESOL (logS)": -17.6111612,
"LogP": 4.572400000000003,
"Molecular Weight": 619.7660000000001,
"QED": 0.21752510840698658
} | C28H37N5O7S2 | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', '[15*]C1CC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cn1', '[8*]C(C)C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]... |
CC(O)CNc1ccc(NC(=O)C2CCCO2)cn1 | {
"ESOL (logS)": -5.281774599999999,
"LogP": 0.9917999999999999,
"Molecular Weight": 265.31299999999993,
"QED": 0.739225197265767
} | C13H19N3O3 | ['[4*]CC(C)O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc3[nH]cnc3CN1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 | {
"ESOL (logS)": -13.246250600000003,
"LogP": 1.800900000000008,
"Molecular Weight": 826.0779999999995,
"QED": 0.17937758830123596
} | C41H63N9O7S | ['[15*]C1([15*])C[C@H]1C=C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@]2(C[C@H]1[13*])C(C)(C)C21CCC1', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1Cc2[nH]cnc2CN1', '[1*]C([6*])=O', '[5*]NS(=O)(=O)N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@]2(C[C@H]1[13*])C(C)(C)C21CCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NS(=O)(=O)N1CCCC1', ['1', '5']], ['[15*]C1([15*])C[C@H]1C... |
CCC(C)NC(=O)COc1nncc2ccccc12 | {
"ESOL (logS)": -6.0293948,
"LogP": 1.9232999999999996,
"Molecular Weight": 259.309,
"QED": 0.8906593341344985
} | C14H17N3O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1nncc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nncc2ccccc12', ['3', '14']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']]] |
CCC(=O)N(CC1CCCO1)c1nc2cc(C)cc(C)c2s1 | {
"ESOL (logS)": -6.926478600000001,
"LogP": 3.8351400000000027,
"Molecular Weight": 318.44200000000006,
"QED": 0.8600461815312264
} | C17H22N2O2S | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[14*]c1nc2cc(C)cc(C)c2s1'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2cc(C)cc(C)c2s1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
O=C(NCC(CCNC1CCCC1)c1ccc(-c2ccccc2)cc1)Nc1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -13.965628400000003,
"LogP": 7.488000000000006,
"Molecular Weight": 496.4820000000001,
"QED": 0.2875611943208539
} | C28H31Cl2N3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC([8*])C[4*]', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([8*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]CCC([8*])C[4*]', '[16*]c1ccc([... |
COc1ccc(-c2cc(CC(=O)NC3CCCC3)no2)cc1 | {
"ESOL (logS)": -6.9316646,
"LogP": 2.951500000000001,
"Molecular Weight": 300.35799999999995,
"QED": 0.9217544045266785
} | C17H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])on1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=c1[nH]c(=O)n([C@H]2S[C@@H](CO)[C@H](O)[C@@H]2O)cc1F | {
"ESOL (logS)": -1.0616122000000003,
"LogP": -1.9961999999999998,
"Molecular Weight": 278.261,
"QED": 0.4973434762335365
} | C9H11FN2O5S | ['[9*]n1cc(F)c(=O)[nH]c1=O', '[13*][C@@H]1S[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1S[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cc(F)c(=O)[nH]c1=O', '[13*][C@@H]1S[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)NCC(C)(C)CN(C)C | {
"ESOL (logS)": -20.8357892,
"LogP": 4.341100000000005,
"Molecular Weight": 685.9509999999998,
"QED": 0.12831775710248386
} | C38H63N5O6 | ['[1*]C(=O)C(=C)C[C@H](O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC', '[5*]N[5*]', '[4*]CC(C)(C)C[4*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=C)C[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(... |
Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(C(=O)OC(C)(C)C)c2)n1 | {
"ESOL (logS)": -5.958950600000003,
"LogP": 5.016620000000004,
"Molecular Weight": 400.40000000000015,
"QED": 0.4257451560068801
} | C22H19F3N2O2 | ['[16*]c1cccc(C#Cc2nc(C)cn3cc([16*])cc23)c1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc(C#Cc2nc(C)cn3cc([16*])cc23)c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc(C#Cc2nc(C)cn3cc([16*])cc23)c1', ['8', '16']]] |
COC(=O)c1nccc(N2CC[C@H](C(=O)OC)C2)n1 | {
"ESOL (logS)": -3.4080427999999996,
"LogP": 0.26249999999999996,
"Molecular Weight": 265.26899999999995,
"QED": 0.7249716405234683
} | C12H15N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccnc([14*])n1', '[5*]N1CC[C@H]([15*])C1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CC[C@H]([15*])C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccnc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', ['6', '15']]] |
C#CCN(C)CC(=C)c1ccccc1OC.Cl | {
"ESOL (logS)": -6.666869400000001,
"LogP": 2.695200000000001,
"Molecular Weight": 251.757,
"QED": 0.7464775857302962
} | C14H18ClNO | ['[4*]CC#C', '[5*]N([5*])C', '[4*]CC(=C)c1ccccc1[16*]', '[3*]OC', 'Cl'] | [['[3*]OC', '[4*]CC(=C)c1ccccc1[16*]', ['3', '16']], ['[4*]CC#C', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(=C)c1ccccc1[16*]', '[5*]N([5*])C', ['4', '5']]] |
C=CC[N+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CCN6CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@H]64)C2 | {
"ESOL (logS)": -7.999651400000005,
"LogP": 4.967400000000005,
"Molecular Weight": 625.8370000000002,
"QED": 0.3475687377033419
} | C41H45N4O2+ | ['[4*]CC=C', '[5*][N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7CN8CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@H]8%10'] | [['[4*]CC=C', '[5*][N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7CN8CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@H]8%10', ['4', '5']]] |
Cc1ccc(Cl)cc1NC(=O)CCn1cnc2ccccc2c1=O | {
"ESOL (logS)": -6.723033200000001,
"LogP": 3.3871200000000012,
"Molecular Weight": 341.79800000000006,
"QED": 0.7907640211742865
} | C18H16ClN3O2 | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc2c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
COc1ccc(C(O)CCCC(=O)N2CCOCC2)cc1C | {
"ESOL (logS)": -7.157473599999999,
"LogP": 2.0661199999999997,
"Molecular Weight": 307.39,
"QED": 0.8738292363333143
} | C17H25NO4 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[1*]C(=O)CCCC([8*])O', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCCC([8*])O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C(=O)CCCC([8*])O', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
FC(F)(F)c1cnc2c(-c3ccc(Cl)cc3Cl)noc2c1 | {
"ESOL (logS)": -5.7328972,
"LogP": 5.215400000000001,
"Molecular Weight": 333.09600000000006,
"QED": 0.6131448898204815
} | C13H5Cl2F3N2O | ['[8*]C(F)(F)F', '[14*]c1noc2cc([16*])cnc12', '[16*]c1ccc(Cl)cc1Cl'] | [['[8*]C(F)(F)F', '[14*]c1noc2cc([16*])cnc12', ['8', '16']], ['[14*]c1noc2cc([16*])cnc12', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
CCCCCCCCCCCCCCOc1ccc(CN(C(=O)CCC)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-] | {
"ESOL (logS)": -23.550376200000006,
"LogP": 6.809520000000008,
"Molecular Weight": 657.8030000000003,
"QED": 0.09324463783059679
} | C36H53BrN2O2S | ['[4*]CCCCCCCCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)CCC', '[16*]c1cccc([16*])c1', '[8*]C[n+]1csc(C)c1', '[Br-]'] | [['[1*]C(=O)CCC', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[n+]1c... |
O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)OC3(CCCC3)C2c2ccccc2)cc1 | {
"ESOL (logS)": -9.437543400000004,
"LogP": 6.497800000000005,
"Molecular Weight": 463.53700000000026,
"QED": 0.3750791116654262
} | C29H25N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cccnc12', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)OC2(CCCC2)C1[13*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1C(=O)OC2(CCCC2)C1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)OC2(CCCC2)C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Cc1ccc(C)c(OCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 | {
"ESOL (logS)": -9.387789400000003,
"LogP": 3.4955400000000028,
"Molecular Weight": 402.51600000000025,
"QED": 0.7691337444379995
} | C21H26N2O4S | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[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)ccc1C', ['3', '16']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
CCC(=O)NCCn1cnc2cc(S(=O)(=O)N(C)C)ccc21 | {
"ESOL (logS)": -6.4073812,
"LogP": 0.8128,
"Molecular Weight": 324.40600000000006,
"QED": 0.8521508523140567
} | C14H20N4O3S | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cnc2cc(S([12*])(=O)=O)ccc21', '[5*]N(C)C'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[9*]n1cnc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[4*]CC[8*]', '[9*]n1cnc2cc(S([12*])(=O)=O)ccc21', ['8', '9']]] |
CC1CCC(NC(=O)Cc2n[nH]c(=O)c3ccccc23)CC1 | {
"ESOL (logS)": -4.9472338,
"LogP": 2.1605,
"Molecular Weight": 299.37400000000014,
"QED": 0.9117047233681951
} | C17H21N3O2 | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12', ['8', '14']]] |
C=CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)c3cccnc3)cc2)cc1 | {
"ESOL (logS)": -10.034589200000003,
"LogP": 4.860700000000003,
"Molecular Weight": 389.41100000000006,
"QED": 0.563362908920325
} | C22H19N3O4 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', ... |
C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | {
"ESOL (logS)": -9.724802800000003,
"LogP": 2.5525,
"Molecular Weight": 486.56900000000036,
"QED": 0.48730104145211667
} | C25H34N4O6 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5... |
CC1(C)C=Cc2cc(CN(c3ccc(F)cc3)S(=O)(=O)c3cc(Cl)ccc3Cl)ccc2O1 | {
"ESOL (logS)": -10.623559800000002,
"LogP": 6.712200000000005,
"Molecular Weight": 492.39900000000017,
"QED": 0.3977491651351694
} | C24H20Cl2FNO3S | ['[16*]c1ccc2c(c1)C=CC(C)(C)O2', '[4*]C[8*]', '[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', '[12*]S(=O)(=O)c1cc(Cl)ccc1Cl'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1Cl', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)C=CC(C)(C)O2', ['8', '16']]] |
O=C(O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccc(C(F)(F)F)cc1)C(=O)O | {
"ESOL (logS)": -10.541629400000001,
"LogP": 2.957700000000001,
"Molecular Weight": 468.4320000000002,
"QED": 0.3280150762970257
} | C21H23F3N4O5 | ['[8*]CCCCC(C[8*])(C(=O)O)C(=O)O', '[9*]n1cnc2c1NC=NCC2O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]CCCCC(C[8*])(C(=O)O)C(=O)O', '[9*]n1cnc2c1NC=NCC2O', ['8', '9']], ['[8*]CCCCC(C[8*])(C(=O)O)C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NC(=O)c1cccc(CNC(CC(F)(F)F)c2ccc(F)cc2)c1 | {
"ESOL (logS)": -8.461961,
"LogP": 3.707900000000002,
"Molecular Weight": 340.31999999999994,
"QED": 0.7878891032955844
} | C17H16F4N2O | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C([8*])CC(F)(F)F', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C([8*])CC(F)(F)F', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)(C)c1ccc(OCc2nc(=O)cc(Nc3ccccc3Cl)[nH]2)cc1 | {
"ESOL (logS)": -8.701391800000003,
"LogP": 5.043400000000004,
"Molecular Weight": 383.879,
"QED": 0.6470030776046244
} | C21H22ClN3O2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc(=O)nc([14*])[nH]1', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(=O)nc([14*])[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)nc([14*])[nH]1', ['8', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1 | {
"ESOL (logS)": -16.977942600000006,
"LogP": 8.248600000000005,
"Molecular Weight": 427.6330000000002,
"QED": 0.31616078534006625
} | C26H41N3O2 | ['[8*]CCCCCCCCCC', '[14*]c1cc([14*])on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]CCCCCCCCCC', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]C(C)... |
CCCN1CC(F)(F)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21 | {
"ESOL (logS)": -8.106585600000003,
"LogP": 2.807900000000001,
"Molecular Weight": 374.4530000000002,
"QED": 0.7683576838333933
} | C17H24F2N2O3S | ['[4*]CCC', '[5*]N1CC(F)(F)c2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CCC', '[5*]N1CC(F)(F)c2cc(S([12*])(=O)=O)ccc21', ['4', '5']], ['[5*]N1CCC[C@H]1[13*]', '[5*]N1CC(F)(F)c2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']]] |
CCCCN1CN=C(S)N(c2ccccc2OCC)C1 | {
"ESOL (logS)": -7.790469200000001,
"LogP": 3.2082000000000024,
"Molecular Weight": 293.4360000000001,
"QED": 0.8163776599548767
} | C15H23N3OS | ['[4*]CCCC', '[5*]N1CN=C(S)N([5*])C1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCC', '[5*]N1CN=C(S)N([5*])C1', ['4', '5']], ['[5*]N1CN=C(S)N([5*])C1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CC(C)c1nnc(NCCNC(=O)Cc2cccc(F)c2)s1 | {
"ESOL (logS)": -8.1769178,
"LogP": 2.5714000000000006,
"Molecular Weight": 322.409,
"QED": 0.7689847437203162
} | C15H19FN4OS | ['[8*]C(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[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*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1cc(C)cc(CC(=O)N2CCN(c3ncccc3C(=O)NC(C(N)=O)C(C)O)CC2)c1 | {
"ESOL (logS)": -7.5871378000000025,
"LogP": 0.5542400000000021,
"Molecular Weight": 453.54300000000023,
"QED": 0.5617355125836726
} | C24H31N5O4 | ['[16*]c1cc(C)cc(C)c1', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C(N)=O)C(C)O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(N)=O)C(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cc(C)cc(C)c1', ['8', '16']]] |
Cn1nc(C(C)(C)C)cc1C(=O)N1CCC(Oc2ccccc2)CC1 | {
"ESOL (logS)": -6.055777000000001,
"LogP": 3.401200000000002,
"Molecular Weight": 341.45500000000004,
"QED": 0.8595015931062912
} | C20H27N3O2 | ['[14*]c1cc([14*])n(C)n1', '[8*]C(C)(C)C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
Clc1ccc([C@@H]2C[C@@H]3Cc4ccc5ccccc5c4N2O3)cc1 | {
"ESOL (logS)": -5.782770400000002,
"LogP": 5.300900000000003,
"Molecular Weight": 321.807,
"QED": 0.6026623072347889
} | C20H16ClNO | ['[16*]c1ccc(Cl)cc1', '[13*][C@@H]1C[C@@H]2Cc3ccc4ccccc4c3N1O2'] | [['[13*][C@@H]1C[C@@H]2Cc3ccc4ccccc4c3N1O2', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
CCOc1ccccc1-c1noc(-c2ccc(S(=O)(=O)NC)o2)n1 | {
"ESOL (logS)": -7.3692236,
"LogP": 2.3034,
"Molecular Weight": 349.36800000000005,
"QED": 0.7272333039129257
} | C15H15N3O5S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[14*]c1noc([14*])n1', '[12*]S(=O)(=O)c1ccc([14*])o1', '[5*]NC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[14*]c1noc([14*])n1', '[12*]S(=O)(=O)c1ccc([14*])o1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1ccccc1NCC(=O)NCc1ccc(F)cc1 | {
"ESOL (logS)": -7.3520344,
"LogP": 2.5626000000000007,
"Molecular Weight": 288.322,
"QED": 0.8586453458215023
} | C16H17FN2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cccc(C(=O)Nc2cccn3c(=O)cc(N4CCOCC4)nc23)c1 | {
"ESOL (logS)": -5.175157600000002,
"LogP": 2.09182,
"Molecular Weight": 364.40500000000026,
"QED": 0.7701923271320873
} | C20H20N4O3 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(=O)n2cccc([16*])c2n1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)n2cccc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(=O)n2cccc([16*])c2n1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
Cn1c(=O)c2cc3ccc(Cl)cc3nc2n(C)c1=O | {
"ESOL (logS)": -2.1257529999999996,
"LogP": 1.4387999999999999,
"Molecular Weight": 275.695,
"QED": 0.5834690950985582
} | C13H10ClN3O2 | ['Cn1c(=O)c2cc3ccc(Cl)cc3nc2n(C)c1=O'] | [] |
CC(=O)c1ccc(NC(=O)CSc2nnc(C)o2)cc1 | {
"ESOL (logS)": -6.340453,
"LogP": 2.31142,
"Molecular Weight": 291.332,
"QED": 0.6718302486329544
} | C13H13N3O3S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc(C)o1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)o1', ['11', '14']]] |
O=C(Cc1c(F)cccc1F)Nc1ccccc1-n1cccn1 | {
"ESOL (logS)": -6.5774744,
"LogP": 3.3317000000000005,
"Molecular Weight": 313.307,
"QED": 0.802880261936589
} | C17H13F2N3O | ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
O=C(N[C@H]1c2cccc(O)c2CC[C@@H]1c1ccccc1)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.814324200000005,
"LogP": 6.1116000000000055,
"Molecular Weight": 433.5510000000001,
"QED": 0.39881035913570156
} | C30H27NO2 | ['[1*]C(=O)C([8*])[8*]', '[5*]N[C@H]1c2cccc(O)c2CC[C@@H]1[15*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[C@H]1c2cccc(O)c2CC[C@@H]1[15*]', ['1', '5']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N[C@H]1c2cccc(O)c2CC[C@@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCCCN(C(=O)c1ccoc1)C(C)c1ccccc1 | {
"ESOL (logS)": -8.528785000000003,
"LogP": 4.283100000000004,
"Molecular Weight": 271.36,
"QED": 0.7852078841104306
} | C17H21NO2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CC(Oc1cccc(OCc2nccs2)c1)C(N)=O | {
"ESOL (logS)": -6.8537256,
"LogP": 1.9746999999999997,
"Molecular Weight": 278.333,
"QED": 0.8763346450198516
} | C13H14N2O3S | ['[4*]C(C)C(N)=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[3*]O[3*]', '[4*]C(C)C(N)=O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
CCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -9.892591000000003,
"LogP": 3.046100000000002,
"Molecular Weight": 431.54000000000025,
"QED": 0.43017585525939794
} | C25H29N5O2 | ['[8*]CCC', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]CCC', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[... |
O=C(NCCC(F)(F)F)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 | {
"ESOL (logS)": -9.099337000000002,
"LogP": 5.123100000000003,
"Molecular Weight": 429.32000000000005,
"QED": 0.571986949641018
} | C19H13F6N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(F)(F)F', '[14*]c1ccc2cc([16*])ccc2n1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '16']], ['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CCCCSSc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -8.129964600000001,
"LogP": 4.135200000000003,
"Molecular Weight": 243.353,
"QED": 0.32585651513718744
} | C10H13NO2S2 | ['[4*]CCCC', '[11*]SS[11*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[4*]CCCC', '[11*]SS[11*]', ['4', '11']], ['[11*]SS[11*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['11', '16']]] |
CN(C)C(=O)N1CCN(CC(=O)Nc2nccs2)CC1 | {
"ESOL (logS)": -3.7476848,
"LogP": 0.38079999999999986,
"Molecular Weight": 297.38400000000007,
"QED": 0.8756292187236543
} | C12H19N5O2S | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
CCN1C(=O)CC(c2ccccc2)C12CCN(c1ncc(C)cn1)CC2 | {
"ESOL (logS)": -5.959701800000001,
"LogP": 3.160020000000002,
"Molecular Weight": 350.4660000000001,
"QED": 0.8531360567488268
} | C21H26N4O | ['[8*]CC', '[5*]N1CCC2(CC1)C([15*])CC(=O)N2[10*]', '[16*]c1ccccc1', '[14*]c1ncc(C)cn1'] | [['[5*]N1CCC2(CC1)C([15*])CC(=O)N2[10*]', '[14*]c1ncc(C)cn1', ['5', '14']], ['[8*]CC', '[5*]N1CCC2(CC1)C([15*])CC(=O)N2[10*]', ['8', '10']], ['[5*]N1CCC2(CC1)C([15*])CC(=O)N2[10*]', '[16*]c1ccccc1', ['15', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc... | {
"ESOL (logS)": -94.6998826999998,
"LogP": -16.444030000000172,
"Molecular Weight": 3636.067999999988,
"QED": 0.009762943125008987
} | C160H248N44O51S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N... |
NS(=O)(=O)CCCNC(=O)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.7674140000000005,
"LogP": 1.6133000000000006,
"Molecular Weight": 332.42500000000007,
"QED": 0.755011411744909
} | C17H20N2O3S | ['[4*]CCCS(N)(=O)=O', '[5*]N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.Cl | {
"ESOL (logS)": -7.391033400000003,
"LogP": 4.404000000000004,
"Molecular Weight": 356.857,
"QED": 0.7502326581189033
} | C19H21ClN4O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N1CCCC1', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
O=C(NCc1ccc(Cl)c(Cl)c1)c1c[nH]c2cccnc12 | {
"ESOL (logS)": -6.174920800000001,
"LogP": 3.7997000000000014,
"Molecular Weight": 320.17900000000003,
"QED": 0.7710388214752675
} | C15H11Cl2N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[16*]c1c[nH]c2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccnc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
COc1ncc(-c2ccc3c(c2)N(Cc2ccncc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F | {
"ESOL (logS)": -10.449682400000004,
"LogP": 4.156800000000002,
"Molecular Weight": 538.5320000000003,
"QED": 0.37630135125639863
} | C26H20F2N4O5S | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[8*]CN1C(=O)COc2ccc([16*])cc21', '[16*]c1ccncc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1F'] | [['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1F', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[8*]CN1C(=O)COc2ccc([16*])cc21', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1ncc([16*])cc1[16*]', '[8*]CN1C(=O)COc2ccc([16*])cc21', ['16', '16']]] |
CC(=O)c1ccc(/N=N/N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1 | {
"ESOL (logS)": -9.795477000000004,
"LogP": 4.1879000000000035,
"Molecular Weight": 440.5000000000001,
"QED": 0.3799107074625933
} | C23H28N4O5 | ['[6*]C(C)=O', '[4*][C@@H](C[8*])C(=O)N(C)/N=N/c1ccc([16*])cc1', '[16*]c1ccc(O)cc1', '[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([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@@H](C[8*])C(=O)N(C)/N=N/c1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[4*][C@@H](C[8*])C(=O)N(C)/N=N/c1ccc([16*])cc1', ['6', '16']], ['[4*][C@@H](C[8*])C(=O)N(C)/N=N... |
COCc1ccc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)o1 | {
"ESOL (logS)": -8.7109026,
"LogP": 4.023300000000003,
"Molecular Weight": 337.7780000000001,
"QED": 0.7990956497091753
} | C17H17ClFNO3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(F)cccc1C... |
CC(C)Oc1ccc(CNC(=O)C(C)NC(N)=O)cc1 | {
"ESOL (logS)": -6.338391999999999,
"LogP": 1.1467999999999998,
"Molecular Weight": 279.34,
"QED": 0.7287665595164157
} | C14H21N3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]... |
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3ccsc3)nn(CCC3CC3)c1=O)N2 | {
"ESOL (logS)": -9.001199800000002,
"LogP": 2.4099999999999993,
"Molecular Weight": 535.6290000000004,
"QED": 0.41576179620675097
} | C21H21N5O6S3 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3cc([16*])ccc3N2)c1=O', '[16*]c1ccsc1', '[8*]CC[8*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3cc([16*])ccc3N2)c1=O', ['5', '16']], ['[8*]CC[8*]', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3cc([16*])ccc3N2)c1=O', ['8', '9']], ['[8*]CC[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3cc([16*])ccc3N2... |
CC(C)C[C@H](N)C(C)S | {
"ESOL (logS)": -3.7663823999999995,
"LogP": 1.6781,
"Molecular Weight": 147.287,
"QED": 0.5835818172958328
} | C7H17NS | ['CC(C)C[C@H](N)C(C)S'] | [] |
C[N+]1(C)CCC[C@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1.[I-] | {
"ESOL (logS)": -6.853784600000001,
"LogP": 2.0111,
"Molecular Weight": 481.41800000000023,
"QED": 0.5358483740889122
} | C23H32INO2 | ['[13*][C@@H]1CCC[N+]1(C)C', '[14*]c1ccc([14*])o1', '[8*]C([8*])([8*])O', '[16*]c1ccccc1', '[15*]C1CCCCC1', '[I-]'] | [['[8*]C([8*])([8*])O', '[14*]c1ccc([14*])o1', ['8', '14']], ['[8*]C([8*])([8*])O', '[15*]C1CCCCC1', ['8', '15']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[13*][C@@H]1CCC[N+]1(C)C', '[14*]c1ccc([14*])o1', ['13', '14']]] |
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CC(C)N(C)C(C)C4)c(OC)cc23)c(Cl)cc1Cl | {
"ESOL (logS)": -13.128211400000007,
"LogP": 5.967380000000007,
"Molecular Weight": 558.5100000000002,
"QED": 0.32208290598145634
} | C28H33Cl2N5O3 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1Cl', '[5*]N[5*]', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CC(C)N(C)C(C)C1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1Cl', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CC(C)N(C)C(C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl... |
CC(C)N(CCc1ccncc1)C(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -7.545054000000002,
"LogP": 3.705700000000003,
"Molecular Weight": 301.365,
"QED": 0.9148018224901175
} | C17H20FN3O | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccncc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C | {
"ESOL (logS)": -7.208166800000002,
"LogP": 3.9192000000000027,
"Molecular Weight": 485.3340000000002,
"QED": 0.4869026694837434
} | C23H21BrN2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1C(=O)N2[C@@H]3c4ccccc4OC[C@@H]3[C@@H]([15*])[C@@]2(C)C1=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1C(=O)N2[C@@H]3c4ccccc4OC[C@@H]3[C@@H]([15*])[C@@]2(C)C1=O', ['6', '15']], ['[10*]N1C(=O)N2[C@@H]3c4ccccc4OC[C@@H]3[C@@H]([15*])[C@@]2(C)C1=O', '[16*]c1ccc(Br)cc1', ['10', '16']]] |
CCc1ccc(-c2nc(C)c(C(=O)N3CCCC3C(N)=O)s2)cc1 | {
"ESOL (logS)": -6.345019000000001,
"LogP": 2.7708200000000005,
"Molecular Weight": 343.452,
"QED": 0.9272042617730458
} | C18H21N3O2S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
N#Cc1cccc(Cn2ccc(/C(O)=C/C(=O)C(=O)O)c2)c1 | {
"ESOL (logS)": -6.1501768000000006,
"LogP": 1.96068,
"Molecular Weight": 296.282,
"QED": 0.4984610679314847
} | C16H12N2O4 | ['[16*]c1cccc(C#N)c1', '[8*]C[8*]', '[7*]=C(O)c1ccn([9*])c1', '[7*]=CC(=O)C(=O)O'] | [['[7*]=C(O)c1ccn([9*])c1', '[7*]=CC(=O)C(=O)O', ['7', '7']], ['[8*]C[8*]', '[7*]=C(O)c1ccn([9*])c1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
O=C1c2ccccc2C(=O)N1CCCCBr | {
"ESOL (logS)": -5.9656004,
"LogP": 2.457700000000001,
"Molecular Weight": 282.13699999999994,
"QED": 0.4830514360812223
} | C12H12BrNO2 | ['[10*]N1C(=O)c2ccccc2C1=O', '[8*]CCCCBr'] | [['[8*]CCCCBr', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1Cl | {
"ESOL (logS)": -4.2763165999999995,
"LogP": 2.2985800000000003,
"Molecular Weight": 317.77599999999995,
"QED": 0.8902679763649434
} | C16H16ClN3O2 | ['[8*]C/N=c1\\c(O)c(O)\\c1=N/C(C)(C)C', '[16*]c1ccc(C#N)cc1Cl'] | [['[8*]C/N=c1\\c(O)c(O)\\c1=N/C(C)(C)C', '[16*]c1ccc(C#N)cc1Cl', ['8', '16']]] |
O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(Cl)c(Cl)c3)C2=O)cc1 | {
"ESOL (logS)": -14.949385400000002,
"LogP": 5.594800000000004,
"Molecular Weight": 521.3970000000003,
"QED": 0.24761708441118013
} | C25H26Cl2N2O6 | ['[4*]CCCCCCCC(=O)O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C1=C(O)CN([10*])C1=O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C1=C(O)CN([10*])C1=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C1=C(O)CN([10*])C1=O', '[16*]c1ccc(Cl)c(Cl)c1', ['10', '16']]] |
COc1cc(-c2ncccc2-c2nc3ccccc3[nH]2)cc(OC)c1OC | {
"ESOL (logS)": -8.104837200000004,
"LogP": 4.317700000000004,
"Molecular Weight": 361.4010000000001,
"QED": 0.5732952157414687
} | C21H19N3O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1ncccc1[16*]', '[14*]c1nc2ccccc2[nH]1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[14*]c1ncccc1[16*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']], ['[14*]c1nc2ccccc2[nH]1', '[14*]c1ncccc1[16*]', ['14',... |
Cc1cc(C(=O)OCc2nc3ccccc3o2)c(C)o1 | {
"ESOL (logS)": -5.550509600000002,
"LogP": 3.3946400000000025,
"Molecular Weight": 271.272,
"QED": 0.6829443588626165
} | C15H13NO4 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
CC(=O)N1CCN(c2cccc3c2c(C(N)=O)cn3-c2ccnc(N[C@H]3CC[C@H](CS(C)(=O)=O)CC3)n2)CC1 | {
"ESOL (logS)": -9.114887800000002,
"LogP": 2.2032000000000007,
"Molecular Weight": 553.6890000000002,
"QED": 0.4532935109681436
} | C27H35N7O4S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c2c([16*])cccc21', '[6*]C(N)=O', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[8*]CS(C)(=O)=O'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c2c([16*])cccc21', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[6*]C(N)=O', '[9*]n1cc([16*])c2c([16*])cccc21', ['6', '16']], ['[8*]CS(C)(=O)=O', '... |
N#Cc1ccccc1[C@@H]1CCCc2nc(N)sc21 | {
"ESOL (logS)": -3.7642086,
"LogP": 3.0651800000000007,
"Molecular Weight": 255.34599999999992,
"QED": 0.8514025831904265
} | C14H13N3S | ['N#Cc1ccccc1[C@@H]1CCCc2nc(N)sc21'] | [] |
O=C(CC1CCC1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 | {
"ESOL (logS)": -7.912631000000004,
"LogP": 4.435200000000004,
"Molecular Weight": 416.52500000000026,
"QED": 0.801596836718804
} | C25H28N4O2 | ['[1*]C(=O)C[8*]', '[15*]C1CCC1', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCC1', ['8', '15']]] |
Cn1ccc(-c2nnc(NC(=O)c3ccc(Br)cc3)o2)n1 | {
"ESOL (logS)": -5.3220790000000004,
"LogP": 2.4849000000000006,
"Molecular Weight": 348.16,
"QED": 0.785968290461596
} | C13H10BrN5O2 | ['[14*]c1ccn(C)n1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[14*]c1ccn(C)n1', '[14*]c1nnc([14*])o1', ['14', '14']]] |
CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(F)cccc2Cl)c1C(=O)OC | {
"ESOL (logS)": -8.987736400000001,
"LogP": 2.955400000000001,
"Molecular Weight": 424.81200000000007,
"QED": 0.37979302316722424
} | C19H18ClFN2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(=O)/C(=C\\N(C)C)c1onc([14*])c1[16*]', '[16*]c1c(F)cccc1Cl', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C(=O)C(=O)/C(=C\\N(C)C)c1onc([14*])c1[16*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[1*]C(=O)C(=O)/C(=C\\N(C)C)c1onc([14*])c1[16*]', ['6', '16']], ['[1*]C(=O)C(=O)/C(=C\\N(C)C)c1onc([14*])c1[16*]', '[16*]c1c(F)cccc1Cl', ['14', '1... |
CN(CC(=O)NCCC#N)Cc1ccccc1Cl | {
"ESOL (logS)": -6.798671199999999,
"LogP": 1.8016799999999993,
"Molecular Weight": 265.744,
"QED": 0.7982956789405175
} | C13H16ClN3O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC#N', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC#N', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=C(NCCNC(=O)c1ccc2ccccc2c1)c1ccc(O[C@H]2C3CC4CC2C[C@@](C(=O)O)(C4)C3)cc1 | {
"ESOL (logS)": -11.410634200000004,
"LogP": 4.657900000000004,
"Molecular Weight": 512.6060000000004,
"QED": 0.3810463077984782
} | C31H32N2O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*][C@H]1C2CC3CC1C[C@@]([15*])(C3)C2', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1C2CC3CC1C[C@@]([15*])(C3)C2', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[15*][C@H]1... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.