smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1c2c(c3ccccc31)CN(CCCOc1ccc(Cl)c(Cl)c1)CC2 | {
"ESOL (logS)": -9.102570200000002,
"LogP": 5.312300000000004,
"Molecular Weight": 389.326,
"QED": 0.5503528856210058
} | C21H22Cl2N2O | ['[5*]N1CCc2c(c3ccccc3n2C)C1', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCc2c(c3ccccc3n2C)C1', ['4', '5']]] |
COC(=O)NCC(=O)NCC(=O)NCc1ccco1 | {
"ESOL (logS)": -5.0232334000000005,
"LogP": -0.6319999999999988,
"Molecular Weight": 269.257,
"QED": 0.636537492095759
} | C11H15N3O5 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', ... |
C=CCNc1ncnc(Nc2ccc(C)cn2)c1N | {
"ESOL (logS)": -5.8604842,
"LogP": 2.1037199999999996,
"Molecular Weight": 256.313,
"QED": 0.7098886126483526
} | C13H16N6 | ['[4*]CC=C', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[14*]c1ccc(C)cn1'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']]] |
O=C(NCc1ccccc1)C1C(c2ccccc2)=Nc2ccccc2N1C(=O)c1cccnc1 | {
"ESOL (logS)": -8.843476000000003,
"LogP": 4.547800000000004,
"Molecular Weight": 446.51000000000016,
"QED": 0.4888438695646791
} | C28H22N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1c2ccccc2N=C(c2ccccc2)C1[13*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1c2ccccc2N=C(c2ccccc2)C1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1c2ccccc2N=C(c2ccccc2)C1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1NC(=O)Nc1cc(Cl)ccc1N | {
"ESOL (logS)": -5.7248996000000005,
"LogP": 3.5748000000000006,
"Molecular Weight": 291.73800000000006,
"QED": 0.7566104592203657
} | C14H14ClN3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1N', ['5', '16']]] |
COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)cc(OC)c1O | {
"ESOL (logS)": -8.235002400000003,
"LogP": 3.207400000000002,
"Molecular Weight": 418.4420000000002,
"QED": 0.7384623932392289
} | C22H26O8 | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', '[13*]C1OCC2C([13*])OCC12', '[16*]c1cc([16*])c(O)c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[13*]C1OCC2C([13*])OCC12', '[16*]c1cc([16*])c(O)c([16*])c1', ['13', '16']], ['[13... |
O=c1[n-]c(=O)n(Cl)c(=O)n1Cl.[K+] | {
"ESOL (logS)": 1.9652830000000001,
"LogP": -4.6648,
"Molecular Weight": 236.055,
"QED": 0.4242654958049437
} | C3Cl2KN3O3 | ['O=c1[n-]c(=O)n(Cl)c(=O)n1Cl', '[K+]'] | [] |
COc1ccc(-c2nnc(Nc3ccc(Br)cc3)s2)c(OC)c1 | {
"ESOL (logS)": -8.489015600000002,
"LogP": 4.728400000000003,
"Molecular Weight": 392.27800000000013,
"QED": 0.6805831422344736
} | C16H14BrN3O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[16*]c1ccc(Br)cc1', '[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*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC(Sc1ccc(F)c(F)c1)C(=O)NCC1CCCO1 | {
"ESOL (logS)": -6.870997600000002,
"LogP": 2.7406000000000015,
"Molecular Weight": 301.35800000000006,
"QED": 0.8499491439961261
} | C14H17F2NO2S | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[16*]c1ccc(F)c(F)c1', ['11', '16']]] |
CN(C)CCc1cc2cc(c1)CNC(=O)c1coc(n1)-c1coc(n1)-c1cccc(n1)Cc1nc(co1)-c1nc(co1)C(=O)NC2 | {
"ESOL (logS)": -7.442708200000003,
"LogP": 3.9029000000000025,
"Molecular Weight": 620.6260000000002,
"QED": 0.29191918015262824
} | C32H28N8O6 | ['[5*]N(C)C', '[4*]CC[8*]', '[16*]c1cc2cc(c1)CNC(=O)c1coc(n1)-c1coc(n1)-c1cccc(n1)Cc1nc(co1)-c1nc(co1)C(=O)NC2'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cc2cc(c1)CNC(=O)c1coc(n1)-c1coc(n1)-c1cccc(n1)Cc1nc(co1)-c1nc(co1)C(=O)NC2', ['8', '16']]] |
Br.Br.N=C(Nc1cccc(CN)c1)c1ccco1 | {
"ESOL (logS)": -6.100785100000001,
"LogP": 3.33157,
"Molecular Weight": 377.08000000000015,
"QED": 0.5676277685105183
} | C12H15Br2N3O | ['Br', 'Br', '[5*]NC(=N)c1ccco1', '[16*]c1cccc([16*])c1', '[8*]CN'] | [['[5*]NC(=N)c1ccco1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(CC1CCCC1)C(=O)Nc1cnn(CC(N)=O)c1 | {
"ESOL (logS)": -5.5199818,
"LogP": 1.0223,
"Molecular Weight": 279.34400000000005,
"QED": 0.842362726735007
} | C13H21N5O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCCC1', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(N)=O', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
N#CCC(=O)N1CCCC1CS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -5.2085694,
"LogP": 1.36498,
"Molecular Weight": 292.36,
"QED": 0.8392162095277894
} | C14H16N2O3S | ['[1*]C(=O)CC#N', '[5*]N1CCCC1[13*]', '[8*]CS(=O)(=O)c1ccccc1'] | [['[1*]C(=O)CC#N', '[5*]N1CCCC1[13*]', ['1', '5']], ['[8*]CS(=O)(=O)c1ccccc1', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CCOc1ccc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -7.8144742,
"LogP": 2.777680000000001,
"Molecular Weight": 330.40900000000005,
"QED": 0.8163903698645885
} | C17H18N2O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C#N)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCCNC(=O)CSc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -7.208331599999999,
"LogP": 2.3338,
"Molecular Weight": 277.748,
"QED": 0.6406569611685785
} | C11H13ClFNO2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(F)c(Cl)c1', ['11', '16']]] |
Cc1ncc(C[n+]2ccc(C)c(C)c2)c(N)n1 | {
"ESOL (logS)": -3.3092152,
"LogP": 1.3198599999999998,
"Molecular Weight": 229.307,
"QED": 0.7901253902727317
} | C13H17N4+ | ['[16*]c1cnc(C)nc1N', '[8*]C[n+]1ccc(C)c(C)c1'] | [['[8*]C[n+]1ccc(C)c(C)c1', '[16*]c1cnc(C)nc1N', ['8', '16']]] |
O=C(NCc1ccc2c(c1)OCO2)c1cc(CN2CCOCC2)on1 | {
"ESOL (logS)": -5.887466000000001,
"LogP": 1.1655,
"Molecular Weight": 345.35500000000013,
"QED": 0.8702356968914278
} | C17H19N3O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1ccc(CCCNc2ccc(C#N)cc2)cc1O | {
"ESOL (logS)": -7.724350000000001,
"LogP": 3.3171800000000027,
"Molecular Weight": 282.343,
"QED": 0.7976715041975285
} | C17H18N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]CCC[8*]', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[4*]CCC[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC[C@@H]23)CC1 | {
"ESOL (logS)": -10.779690000000004,
"LogP": 5.668600000000006,
"Molecular Weight": 655.5600000000001,
"QED": 0.3294691293403817
} | C28H25F8NO6S | ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', '[1*]C([6*])=O', '[5*]N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc([16*])cc3OC[C@@H]12', '[8*]C(F)(C(F)(F)F)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc([16*])cc3OC[C@@H]12', ['1', '5']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[8*]C(F)(C(F)(F)F)C(F)(F)F', '[5*]N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc([16*])cc3OC[C@@H]12', ['... |
N=C(N)NNCCC(=O)O | {
"ESOL (logS)": -2.2008551,
"LogP": -1.5512299999999999,
"Molecular Weight": 146.15,
"QED": 0.14257730989301223
} | C4H10N4O2 | ['N=C(N)NNCCC(=O)O'] | [] |
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)n(C)c2c1ccc1ccsc12 | {
"ESOL (logS)": -9.277878200000004,
"LogP": 4.662200000000004,
"Molecular Weight": 417.5310000000001,
"QED": 0.611028012812853
} | C21H27N3O4S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1c([16*])c2ccc3ccsc3c2n1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[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']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*... |
Cc1cccc(S(=O)(=O)NC2CCN(c3nccs3)CC2)c1 | {
"ESOL (logS)": -6.007570600000001,
"LogP": 2.3988200000000006,
"Molecular Weight": 337.4700000000001,
"QED": 0.9304661697903195
} | C15H19N3O2S2 | ['[12*]S(=O)(=O)c1cccc(C)c1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1nccs1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C)c1', ['5', '12']], ['[5*]N1CCC([15*])CC1', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)O | {
"ESOL (logS)": -67.26422920000003,
"LogP": 0.05000000000004473,
"Molecular Weight": 2113.666,
"QED": 0.03320319159887342
} | C104H173N23O23 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C',... | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1',... |
Cc1ccc(C(=O)N2CCN(c3cc(C)ccc3C)C(=O)C2C)cc1 | {
"ESOL (logS)": -5.472193800000001,
"LogP": 3.4893600000000022,
"Molecular Weight": 336.43500000000006,
"QED": 0.8421739534904489
} | C21H24N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1C', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1C', '[16*]c1cc(C)ccc1C', ['10', '16']]] |
COc1ccc(C(=O)NCC2Cc3ccccc3O2)nn1 | {
"ESOL (logS)": -4.9406596,
"LogP": 1.2187,
"Molecular Weight": 285.303,
"QED": 0.9139948019151793
} | C15H15N3O3 | ['[3*]OC', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[4*]C[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']]] |
COCC(=O)N1CCCC2(CCN(Cc3cccc(C)n3)C2=O)C1 | {
"ESOL (logS)": -5.458616800000001,
"LogP": 1.37752,
"Molecular Weight": 331.4160000000001,
"QED": 0.836065711040227
} | C18H25N3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCCC2(CCN([10*])C2=O)C1', '[8*]C[8*]', '[14*]c1cccc(C)n1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[8*]C[8*]', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['8', '10']], ['[8*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
CCCC(C)(C)NC(=O)c1cnc(CC)s1 | {
"ESOL (logS)": -6.665126400000001,
"LogP": 3.014000000000001,
"Molecular Weight": 240.37199999999999,
"QED": 0.859288360096762
} | C12H20N2OS | ['[4*]C(C)(C)CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']]] |
CC[C@H](O)[C@@H]1CCCC[NH+]1Cc1cn(-c2ccccc2)nc1-c1ccncc1 | {
"ESOL (logS)": -7.889412400000001,
"LogP": 2.6426000000000007,
"Molecular Weight": 377.5120000000001,
"QED": 0.6943819434982514
} | C23H29N4O+ | ['[8*][C@@H](O)CC', '[5*][NH+]1CCCC[C@H]1[13*]', '[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*][NH+]1CCCC[C@H]1[13*]', ['4', '5']], ['[8*][C@@H](O)CC', '[5*][NH+]1CCCC[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2 | {
"ESOL (logS)": -14.195159200000008,
"LogP": 6.776600000000006,
"Molecular Weight": 507.72600000000045,
"QED": 0.2318747073686506
} | C33H41N5 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2'] | [['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ['5', '16']]] |
c1csc(CCNc2ccc(-n3cncn3)cc2)c1 | {
"ESOL (logS)": -6.699780200000001,
"LogP": 2.9834000000000005,
"Molecular Weight": 270.36100000000005,
"QED": 0.7747523750806639
} | C14H14N4S | ['[14*]c1cccs1', '[4*]CC[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)cc1 | {
"ESOL (logS)": -7.485393400000002,
"LogP": 4.105700000000003,
"Molecular Weight": 370.4520000000002,
"QED": 0.69419575211508
} | C24H22N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C([8*])[8*]', '[16*]c1ccncc1', '[16*]c1cc2c3c(c1)CCN3C(=O)CC2'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccncc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1cc2c3c(c1)CCN3C(=O)CC2', ['8', '16']]] |
Cc1ccccc1C(=O)NCC(=O)NCCC(C)C | {
"ESOL (logS)": -6.831474199999999,
"LogP": 1.8871199999999997,
"Molecular Weight": 262.35299999999995,
"QED": 0.8221783131480305
} | C15H22N2O2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
NS(=O)(=O)Nc1cccc(NC(=O)Cc2c(F)cccc2F)c1 | {
"ESOL (logS)": -6.3699838,
"LogP": 1.7613999999999996,
"Molecular Weight": 341.339,
"QED": 0.7721781746776487
} | C14H13F2N3O3S | ['[5*]NS(N)(=O)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]NS(N)(=O)=O', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
CC(NC(=O)Nc1ccc(C(N)=O)cc1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.3059602,
"LogP": 2.9464000000000006,
"Molecular Weight": 319.311,
"QED": 0.8092554096163801
} | C16H15F2N3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CC(C)n1ncc2cc(NC(=O)COc3ccc(F)cc3)cnc21 | {
"ESOL (logS)": -7.1760954,
"LogP": 3.168800000000001,
"Molecular Weight": 328.347,
"QED": 0.780902537697679
} | C17H17FN4O2 | ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1ncc2cc([16*])cnc21', ['5', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', ['8', '9']]] |
Cc1cnccc1CN(C)c1cc(-c2ccccc2)nc2ccnn12 | {
"ESOL (logS)": -6.866079000000002,
"LogP": 3.7361200000000023,
"Molecular Weight": 329.40700000000004,
"QED": 0.5721326669405984
} | C20H19N5 | ['[16*]c1ccncc1C', '[4*]C[8*]', '[5*]N([5*])C', '[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccncc1C', ['8', '16']], ['[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Oc1ccc(OCC2CC2)cc1)C1CC2CCC1O2 | {
"ESOL (logS)": -6.921155600000001,
"LogP": 2.9483000000000015,
"Molecular Weight": 288.343,
"QED": 0.6170396085463149
} | C17H20O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[15*]C1CC2CCC1O2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN | {
"ESOL (logS)": -14.719950400000002,
"LogP": 1.8842000000000017,
"Molecular Weight": 524.6620000000003,
"QED": 0.2624546878673206
} | C29H40N4O5 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]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(=O)CCCN'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['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(=O)CCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4'... |
COC(=O)C1CCC(NC(=O)NC2CCC(C)CC2C)CC1 | {
"ESOL (logS)": -5.445238600000001,
"LogP": 2.8421000000000003,
"Molecular Weight": 310.4380000000001,
"QED": 0.7877019749321869
} | C17H30N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC(C)CC1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1C', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']]] |
CCC(c1ccc([C@H](C)NS(C)(=O)=O)cc1)c1ccc(Cl)cc1S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -12.460672400000004,
"LogP": 5.978300000000005,
"Molecular Weight": 526.5070000000002,
"QED": 0.3918207355692651
} | C24H25Cl2NO4S2 | ['[8*]C([8*])CC', '[16*]c1ccc([16*])cc1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[16*]c1ccc(Cl)cc1S(=O)(=O)c1ccc(Cl)cc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]C([8*])CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])CC', '[16*]c1ccc(Cl)cc1S(=O)(=O)c1ccc(Cl)cc1', ['8', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCn1nccc1NC(=O)c1n[nH]c(=O)c2ccccc12 | {
"ESOL (logS)": -5.303968599999999,
"LogP": 1.7818999999999998,
"Molecular Weight": 297.318,
"QED": 0.7674051713738206
} | C15H15N5O2 | ['[8*]CCC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']], ['[8*]CCC', '[9*]n1nccc1[14*]', ['8', '9']]] |
COC(=O)c1ccc(C(=O)C(C#N)c2nc(C)cs2)s1 | {
"ESOL (logS)": -5.9949926,
"LogP": 2.7897000000000007,
"Molecular Weight": 306.368,
"QED": 0.6406823923993952
} | C13H10N2O3S2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[6*]C(=O)C([8*])C#N', '[14*]c1ccc([14*])s1', ['6', '14']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)cs1', ['8', '14']]] |
CCOc1ccc(NC(=O)N(C)Cc2cc(C)on2)cc1F | {
"ESOL (logS)": -7.121788600000001,
"LogP": 3.1847200000000013,
"Molecular Weight": 307.325,
"QED": 0.9208907487406426
} | C15H18FN3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C)on1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8',... |
CC(C)NCC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1 | {
"ESOL (logS)": -7.318547400000002,
"LogP": 3.200400000000002,
"Molecular Weight": 337.46700000000004,
"QED": 0.880531676553614
} | C21H27N3O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc2c1CN(C)CC2c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1CN(C)CC2c1ccccc1', ['5', '16']]] |
Cc1ccc(CCC(=O)Nc2nccc3sccc23)o1 | {
"ESOL (logS)": -6.619889800000001,
"LogP": 3.769020000000002,
"Molecular Weight": 286.35600000000005,
"QED": 0.7939677741166827
} | C15H14N2O2S | ['[14*]c1ccc(C)o1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1nccc2sccc12'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccc2sccc12', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
C/C(=N\n1c(/N=C/c2ccc(Br)cc2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -11.045547200000005,
"LogP": 5.828560000000006,
"Molecular Weight": 605.4120000000003,
"QED": 0.1452681866984756
} | C29H17BrN8O3 | ['[16*]c1c(C#N)c(/N=C/c2ccc(Br)cc2)n(/N=C(\\C)c2nc3ccccc3[nH]2)c(=O)c1C#N', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[16*]c1c(C#N)c(/N=C/c2ccc(Br)cc2)n(/N=C(\\C)c2nc3ccccc3[nH]2)c(=O)c1C#N', '[16*]c1ccc([N+](=O)[O-])cc1', ['16', '16']]] |
CCN(CC)C(=O)c1ccccc1NC(=O)NC(C(N)=O)C(C)(C)C | {
"ESOL (logS)": -7.424134400000001,
"LogP": 2.1900999999999993,
"Molecular Weight": 348.4470000000002,
"QED": 0.7336513945891329
} | C18H28N4O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C(N)=O)C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C(N)=O)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '... |
Cc1ccc(NC(=O)CSc2ncccn2)cc1C | {
"ESOL (logS)": -5.944109400000001,
"LogP": 2.8242400000000014,
"Molecular Weight": 273.36100000000005,
"QED": 0.687212324805886
} | C14H15N3OS | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[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(C)c(C)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
Nc1cccc(NC(=O)c2ccco2)c1 | {
"ESOL (logS)": -3.5756035999999995,
"LogP": 2.1140999999999996,
"Molecular Weight": 202.21300000000002,
"QED": 0.7326359150327967
} | C11H10N2O2 | ['[16*]c1cccc(N)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1ccc(CNC(=O)Cn2ccc3ncccc3c2=O)o1 | {
"ESOL (logS)": -5.2643684,
"LogP": 1.6143200000000002,
"Molecular Weight": 297.3140000000001,
"QED": 0.7934668154711728
} | C16H15N3O3 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc2ncccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ncccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C)cc2)cc1)C(C)C | {
"ESOL (logS)": -18.104437800000007,
"LogP": 6.698020000000007,
"Molecular Weight": 852.046,
"QED": 0.1457656973617789
} | C47H61N7O8 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1[C@H]([13*])CC[C@H]1[13*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O'... | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N... |
CC(NC(=O)c1ccc2c(c1)NC(=O)CO2)C(C)(C)c1ccccc1 | {
"ESOL (logS)": -6.529691400000001,
"LogP": 3.1136000000000017,
"Molecular Weight": 338.40700000000004,
"QED": 0.8999737517007254
} | C20H22N2O3 | ['[4*]C(C)C([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2', ['6', '16']], ['[4*]C(C)C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C)c(OCc2nc(C)c(CO)s2)c1C | {
"ESOL (logS)": -6.362102200000002,
"LogP": 3.4480800000000027,
"Molecular Weight": 277.389,
"QED": 0.9304419326063386
} | C15H19NO2S | ['[16*]c1c(C)ccc(C)c1C', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc(C)c([14*])s1', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)ccc(C)c1C', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[8*]CO', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
NCCN(C(=O)c1cccnc1C(F)(F)F)c1ccc(OCc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -10.590261000000002,
"LogP": 4.9383000000000035,
"Molecular Weight": 449.8600000000001,
"QED": 0.5545277898501874
} | C22H19ClF3N3O2 | ['[4*]CCN', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCN', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14... |
O=C(Cc1nc(Cc2ccc(Cl)cc2)n[nH]1)NCc1ccccc1 | {
"ESOL (logS)": -7.8949608000000016,
"LogP": 2.9078000000000017,
"Molecular Weight": 340.81400000000014,
"QED": 0.7244733996114497
} | C18H17ClN4O | ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(C(=O)NCc2ncc(C)s2)c1F | {
"ESOL (logS)": -5.8014174,
"LogP": 2.5292200000000005,
"Molecular Weight": 280.32399999999996,
"QED": 0.9359732755024388
} | C13H13FN2O2S | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc(C)s1', ['8', '14']]] |
OC[C@@H]1CCCN1Cc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1 | {
"ESOL (logS)": -10.654226600000003,
"LogP": 5.322700000000004,
"Molecular Weight": 484.9880000000002,
"QED": 0.32689633133673807
} | C23H22ClFN6OS | ['[8*]CO', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc2ncnc([14*])c2s1', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ncnc([14*])c2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ncnc([14*])c2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[8*]CO', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], [... |
Cc1sc(NC(=O)c2ccncc2F)c(C(N)=O)c1-c1ccccc1 | {
"ESOL (logS)": -6.880999400000001,
"LogP": 3.6088200000000015,
"Molecular Weight": 355.39400000000006,
"QED": 0.7496030100037523
} | C18H14FN3O2S | ['[14*]c1sc(C)c([16*])c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1F', '[6*]C(N)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc(C)c([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']], ['[6*]C(N)=O', '[14*]c1sc(C)c([16*])c1[16*]', ['6', '16']], ['[14*]c1sc(C)c([16*])c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
O=C(NN1CCOCC1)c1cc(-c2cccc(Cl)c2)nc2ccccc12 | {
"ESOL (logS)": -6.235869200000001,
"LogP": 3.5322000000000022,
"Molecular Weight": 367.83600000000007,
"QED": 0.7690237217399288
} | C20H18ClN3O2 | ['[6*]C(=O)NN1CCOCC1', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1cccc(Cl)c1'] | [['[6*]C(=O)NN1CCOCC1', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CC(C)c1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N | {
"ESOL (logS)": -5.639750200000001,
"LogP": 1.1813,
"Molecular Weight": 346.37600000000015,
"QED": 0.5224182747525599
} | C13H14N8O2S | ['[8*]C(C)C', '[9*]n1nnc([14*])c1[14*]', '[6*]C(=O)N/N=C/c1cccs1', '[14*]c1nonc1N'] | [['[6*]C(=O)N/N=C/c1cccs1', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[8*]C(C)C', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1nonc1N', ['9', '14']]] |
Cc1nn(Cc2ccc(NC(=O)c3csc4ccccc34)cc2)c(C)c1CC(=O)O | {
"ESOL (logS)": -9.343611400000004,
"LogP": 4.6423400000000035,
"Molecular Weight": 419.5060000000002,
"QED": 0.4767394265303314
} | C23H21N3O3S | ['[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc2ccccc12', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1csc2ccccc12', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC(=O)O', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
COc1ccc(NC(=O)NCCc2cc(C)no2)cc1OC | {
"ESOL (logS)": -7.200655399999999,
"LogP": 2.36442,
"Molecular Weight": 305.334,
"QED": 0.8554220341685173
} | C15H19N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cc(C)no1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=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[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[14... |
O=C1CC(=O)CC(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1 | {
"ESOL (logS)": -5.0600010000000015,
"LogP": 4.129900000000002,
"Molecular Weight": 324.21999999999997,
"QED": 0.5748754610299907
} | C14H10F6O2 | ['[15*]C1CC(=O)CC(=O)C1', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[15*]C1CC(=O)CC(=O)C1', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']]] |
CNc1cc(C(=O)NCC2COCCO2)ccn1 | {
"ESOL (logS)": -4.065128199999999,
"LogP": 0.26849999999999974,
"Molecular Weight": 251.28599999999997,
"QED": 0.8032651880711658
} | C12H17N3O3 | ['[5*]NC', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[13*]C1COCCO1', ['8', '13']]] |
CCN1c2ncccc2C(=O)N(C)c2ccc(N(C)C)nc21 | {
"ESOL (logS)": -4.276722400000001,
"LogP": 2.2906000000000004,
"Molecular Weight": 297.362,
"QED": 0.8510278809310372
} | C16H19N5O | ['[4*]CC', '[5*]N1c2ncccc2C(=O)N(C)c2ccc([14*])nc21', '[5*]N(C)C'] | [['[4*]CC', '[5*]N1c2ncccc2C(=O)N(C)c2ccc([14*])nc21', ['4', '5']], ['[5*]N(C)C', '[5*]N1c2ncccc2C(=O)N(C)c2ccc([14*])nc21', ['5', '14']]] |
CCCCCc1c(C)nc2nc3ccccc3n2c1O | {
"ESOL (logS)": -6.426366200000002,
"LogP": 3.629220000000003,
"Molecular Weight": 269.348,
"QED": 0.7357420230969901
} | C16H19N3O | ['[8*]CCCCC', '[16*]c1c(C)nc2nc3ccccc3n2c1O'] | [['[8*]CCCCC', '[16*]c1c(C)nc2nc3ccccc3n2c1O', ['8', '16']]] |
Nc1cccc(-c2csc(C3CC4C=CC3C4)n2)c1 | {
"ESOL (logS)": -5.285284000000002,
"LogP": 4.071900000000003,
"Molecular Weight": 268.385,
"QED": 0.6583469490685375
} | C16H16N2S | ['[16*]c1cccc(N)c1', '[14*]c1csc([14*])n1', '[15*]C1CC2C=CC1C2'] | [['[14*]c1csc([14*])n1', '[15*]C1CC2C=CC1C2', ['14', '15']], ['[14*]c1csc([14*])n1', '[16*]c1cccc(N)c1', ['14', '16']]] |
CC(=O)c1ccc(N2CC(C)(C)C2=O)cc1 | {
"ESOL (logS)": -3.9601216,
"LogP": 2.2620000000000005,
"Molecular Weight": 217.26799999999997,
"QED": 0.5625792338328331
} | C13H15NO2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[10*]N1CC(C)(C)C1=O'] | [['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1CC(C)(C)C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CN(CCOCC1CC1)C(=O)c1cn(C)nc1-c1ccccc1Cl | {
"ESOL (logS)": -8.9532782,
"LogP": 3.2391000000000023,
"Molecular Weight": 347.846,
"QED": 0.7222913371159695
} | C18H22ClN3O2 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccccc1Cl', ['14'... |
COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C3=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O)C(=O)C1=C(C2=O)[C@@H](O)[C@H](O)[C@](C)(O)[C@H]1O | {
"ESOL (logS)": -3.1330852000000027,
"LogP": -2.1722000000000006,
"Molecular Weight": 670.5760000000005,
"QED": 0.16617728374551746
} | C32H30O16 | ['[3*]OC', '[16*]c1cc(O)c2c(c1[16*])C(=O)C1=C(C2=O)[C@@H](O)[C@H](O)[C@](C)(O)[C@H]1O', '[16*]c1cc(O)c2c(c1[16*])C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(O)c2c(c1[16*])C(=O)C1=C(C2=O)[C@@H](O)[C@H](O)[C@](C)(O)[C@H]1O', ['3', '16']], ['[3*]OC', '[16*]c1cc(O)c2c(c1[16*])C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O', ['3', '16']], ['[16*]c1cc(O)c2c(c1[16*])C(=O)C1=C(C2=O)[C@@H](O)[C@H](O)[C@](C)(O)[C@H]1O', '[16*]c1cc(O)c2c(c1[16*])C(=O)C1=C(... |
CCOc1cc(NC(=O)c2cc(Br)c[nH]2)ccc1OC | {
"ESOL (logS)": -7.478155800000001,
"LogP": 3.4368000000000007,
"Molecular Weight": 339.189,
"QED": 0.8771848131340807
} | C14H15BrN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1', ['6', '14']]] |
CN(C)CCN1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)CC1 | {
"ESOL (logS)": -12.247699200000003,
"LogP": 5.944800000000006,
"Molecular Weight": 527.4960000000001,
"QED": 0.3534353355836435
} | C28H32Cl2N4O2 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1ccc2ncc([16*])c([16*])c2c1', '[6*]C([6*])=O', '[15*]C1CC1', '[16*]c1cc(Cl)c(O)c(Cl)c1'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['6', '16'... |
CC(=O)N1CCc2c(C(=O)N3CCC(c4cc(F)ccc4Cl)CC3)n[nH]c2C1 | {
"ESOL (logS)": -5.535970600000002,
"LogP": 3.1266000000000016,
"Molecular Weight": 404.87300000000016,
"QED": 0.8355973133147987
} | C20H22ClFN4O2 | ['[1*]C(C)=O', '[5*]N1CCc2c([14*])n[nH]c2C1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1cc(F)ccc1Cl'] | [['[1*]C(C)=O', '[5*]N1CCc2c([14*])n[nH]c2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2c([14*])n[nH]c2C1', ['6', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1cc(F)ccc1Cl', ['15', '16']]] |
Cc1ccc2c(c1)[n+]([O-])c(C(=O)c1cccs1)c(C(F)(F)F)[n+]2[O-] | {
"ESOL (logS)": -4.9702974000000015,
"LogP": 2.726320000000001,
"Molecular Weight": 354.309,
"QED": 0.40357746205649375
} | C15H9F3N2O3S | ['[14*]c1c([14*])[n+]([O-])c2cc(C)ccc2[n+]1[O-]', '[6*]C([6*])=O', '[14*]c1cccs1', '[8*]C(F)(F)F'] | [['[6*]C([6*])=O', '[14*]c1c([14*])[n+]([O-])c2cc(C)ccc2[n+]1[O-]', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1c([14*])[n+]([O-])c2cc(C)ccc2[n+]1[O-]', ['8', '14']]] |
CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21 | {
"ESOL (logS)": -10.515733600000003,
"LogP": 3.572400000000002,
"Molecular Weight": 478.5680000000003,
"QED": 0.5172482029830405
} | C27H31FN4O3 | ['[8*]CCCC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[8*]CCCC', '[9*]n1cc([16*... |
O=C1c2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2OC[C@@H]2CCCN12 | {
"ESOL (logS)": -5.565279800000001,
"LogP": 2.4395000000000007,
"Molecular Weight": 381.35400000000016,
"QED": 0.8869740758069983
} | C18H18F3N3O3 | ['[16*]c1ccc2c(c1)OC[C@@H]1CCCN1C2=O', '[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', '[8*]CO', '[8*]C(F)(F)F'] | [['[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OC[C@@H]1CCCN1C2=O', ['8', '16']], ['[8*]CO', '[9*]n1cc([16*])c([14*])n1', ['8', '16']]] |
CCCCc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1 | {
"ESOL (logS)": -8.5565416,
"LogP": 3.043420000000001,
"Molecular Weight": 314.385,
"QED": 0.8248963390203585
} | C18H22N2O3 | ['[8*]CCCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1c(C)[nH]ccc1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)[nH]ccc1=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCS(=O)(=O)Nc1c(NC)c2ccccc2oc1=O | {
"ESOL (logS)": -5.0940592,
"LogP": 1.5963,
"Molecular Weight": 282.321,
"QED": 0.8314212335918586
} | C12H14N2O4S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[16*]c1c([16*])c2ccccc2oc1=O', '[5*]NC'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']], ['[5*]NC', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']]] |
Clc1ccc2c(c1)N(CC#CN1CCN(c3ccccc3)CC1)c1ccccc1S2 | {
"ESOL (logS)": -7.341604400000003,
"LogP": 5.725800000000004,
"Molecular Weight": 431.99200000000013,
"QED": 0.4791932832704145
} | C25H22ClN3S | ['[5*]N1c2ccccc2Sc2ccc(Cl)cc21', '[4*]CC#CN1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[4*]CC#CN1CCN([5*])CC1', '[5*]N1c2ccccc2Sc2ccc(Cl)cc21', ['4', '5']], ['[4*]CC#CN1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
CC(Nc1cccnc1)c1ccc(S(=O)(=O)C2CCCC2)cc1 | {
"ESOL (logS)": -7.760538600000003,
"LogP": 3.9710000000000027,
"Molecular Weight": 330.45300000000015,
"QED": 0.9009265383173726
} | C18H22N2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[16*]c1cccnc1', '[16*]c1ccc(S(=O)(=O)C2CCCC2)cc1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccc(S(=O)(=O)C2CCCC2)cc1', ['8', '16']]] |
O=C1c2ccccc2C[C@]12[C@@H](c1ccccc1Cl)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 | {
"ESOL (logS)": -7.2153418000000045,
"LogP": 4.993300000000005,
"Molecular Weight": 517.9940000000003,
"QED": 0.3799579176449855
} | C27H20ClN3O4S | ['[15*][C@H]1[C@@H]2CSCN2[C@@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[C@@]12Cc1ccccc1C2=O', '[16*]c1ccccc1Cl'] | [['[15*][C@H]1[C@@H]2CSCN2[C@@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[C@@]12Cc1ccccc1C2=O', '[16*]c1ccccc1Cl', ['15', '16']]] |
Cc1nc(C2CCOCC2)nn1-c1ccc2nncn2n1 | {
"ESOL (logS)": -3.1326027999999995,
"LogP": 0.9074199999999999,
"Molecular Weight": 285.311,
"QED": 0.6956024293695323
} | C13H15N7O | ['[9*]n1nc([14*])nc1C', '[15*]C1CCOCC1', '[14*]c1ccc2nncn2n1'] | [['[9*]n1nc([14*])nc1C', '[14*]c1ccc2nncn2n1', ['9', '14']], ['[9*]n1nc([14*])nc1C', '[15*]C1CCOCC1', ['14', '15']]] |
Cn1c(S)nc2ccccc21 | {
"ESOL (logS)": -1.7673046000000003,
"LogP": 1.8619999999999999,
"Molecular Weight": 164.233,
"QED": 0.5883303240180827
} | C8H8N2S | ['Cn1c(S)nc2ccccc21'] | [] |
CC(C)c1cc([C@H]([NH3+])CO)c(O)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -4.2742884,
"LogP": 0.6991,
"Molecular Weight": 241.267,
"QED": 0.5317198943581746
} | C11H17N2O4+ | ['[8*]C(C)C', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', '[8*][C@H]([NH3+])CO'] | [['[8*]C(C)C', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', ['8', '16']], ['[8*][C@H]([NH3+])CO', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', ['8', '16']]] |
C=C(C)[C@@H]1CC[C@]2(COC(=O)NCCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -11.61146380000001,
"LogP": 8.14110000000001,
"Molecular Weight": 527.8340000000004,
"QED": 0.35476421475989184
} | C34H57NO3 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['8', '15']]] |
CN(C)c1ncnc(Nc2ccccc2Br)c1N | {
"ESOL (logS)": -5.166201599999999,
"LogP": 2.6308999999999996,
"Molecular Weight": 308.18300000000005,
"QED": 0.9121887930717497
} | C12H14BrN5 | ['[5*]N(C)C', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[16*]c1ccccc1Br'] | [['[5*]N(C)C', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']]] |
CCSc1ccccc1C(=O)NCCCn1ccc2cccnc21 | {
"ESOL (logS)": -9.294768800000002,
"LogP": 3.9684000000000026,
"Molecular Weight": 339.464,
"QED": 0.5232650632530378
} | C19H21N3OS | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccc2cccnc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1ccc2cccnc21', ['8', '9']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
O=C(Cc1ccccc1)NCC(=O)c1nc(C(=O)O)cs1 | {
"ESOL (logS)": -6.5760543999999985,
"LogP": 1.3829,
"Molecular Weight": 304.32699999999994,
"QED": 0.7859875094505484
} | C14H12N2O4S | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC([6*])=O', '[14*]c1csc([14*])n1', '[6*]C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[6*]C(=O)O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(COC(=O)c1ccccc1)NCC1COc2ccccc2O1 | {
"ESOL (logS)": -6.3072312,
"LogP": 1.7995999999999999,
"Molecular Weight": 327.336,
"QED": 0.84783681257428
} | C18H17NO5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
Cc1csc(=O)n1CC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl | {
"ESOL (logS)": -7.3137506000000005,
"LogP": 1.9617199999999997,
"Molecular Weight": 385.7850000000001,
"QED": 0.4606579006272565
} | C14H12ClN3O6S | ['[9*]n1c(C)csc1=O', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc([N+](=O)[O-])ccc1Cl'] | [['[1*]C(=O)C[8*]', '[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']], ['[5*]N[5*]', '[16*]c1cc([N+](=O)[O-])ccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
CCc1nc(C)c(C(C)N(C)C(=O)NCC(=O)N2CCCC2)s1 | {
"ESOL (logS)": -6.781951000000001,
"LogP": 2.3387200000000004,
"Molecular Weight": 338.47700000000015,
"QED": 0.8960150748820337
} | C16H26N4O2S | ['[8*]CC', '[14*]c1nc(C)c([14*])s1', '[4*]C([8*])C', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1nc(C)c([14*])s... |
CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 | {
"ESOL (logS)": -7.559724400000002,
"LogP": 2.5806000000000004,
"Molecular Weight": 492.57200000000034,
"QED": 0.5510687110186289
} | C28H32N2O6 | ['[5*]N([5*])C', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1[C@H]5O', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1[C@H]5O', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1[C@H]5O', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']], ['[4*]C[8*]', '[... |
CCCCCCCCCCCCCC[C@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCC[C@@H](O)CC2=CC(C)(O)OC2=O)O1 | {
"ESOL (logS)": -26.042130800000006,
"LogP": 6.381300000000008,
"Molecular Weight": 612.8890000000005,
"QED": 0.0560634711669897
} | C35H64O8 | ['[8*][C@@H](O)CC[C@H](O)[C@@H](O)CCCCCCCCCCCCCC', '[13*][C@@H]1CC[C@@H]([13*])O1', '[8*]CCCCC[C@@H](O)CC1=CC(C)(O)OC1=O'] | [['[8*][C@@H](O)CC[C@H](O)[C@@H](O)CCCCCCCCCCCCCC', '[13*][C@@H]1CC[C@@H]([13*])O1', ['8', '13']], ['[8*]CCCCC[C@@H](O)CC1=CC(C)(O)OC1=O', '[13*][C@@H]1CC[C@@H]([13*])O1', ['8', '13']]] |
Cc1ccc(CNC(=O)C2CC3Cn4c(nc5cc6ccccc6cc54)C3N2C)o1 | {
"ESOL (logS)": -6.529850000000002,
"LogP": 3.782320000000003,
"Molecular Weight": 400.48200000000014,
"QED": 0.5684699338691734
} | C24H24N4O2 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CC2Cn3c(nc4cc5ccccc5cc43)C2N1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CC2Cn3c(nc4cc5ccccc5cc43)C2N1C', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
N#Cc1cccnc1NC1CC(=O)N(CCc2cccc(Cl)c2)C1 | {
"ESOL (logS)": -7.1262202000000014,
"LogP": 2.8621800000000013,
"Molecular Weight": 340.8140000000001,
"QED": 0.9082820909547692
} | C18H17ClN4O | ['[14*]c1ncccc1C#N', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[8*]CC[8*]', '[16*]c1cccc(Cl)c1'] | [['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
c1cnnc(N2CCCC(Nc3cnc4ccccc4n3)C2)c1 | {
"ESOL (logS)": -5.072953600000001,
"LogP": 2.5007,
"Molecular Weight": 306.3730000000001,
"QED": 0.801733833663307
} | C17H18N6 | ['[14*]c1cccnn1', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[14*]c1cnc2ccccc2n1'] | [['[5*]N1CCCC([15*])C1', '[14*]c1cccnn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cnc2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)oc1-c1cccnc1 | {
"ESOL (logS)": -9.184302200000001,
"LogP": 2.9555000000000016,
"Molecular Weight": 456.50600000000014,
"QED": 0.4583375124277996
} | C25H24N6O3 | ['[14*]c1c([16*])cnn1C', '[1*]C([6*])=O', '[5*]N1CCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[14*]c1nc([14*])... |
O=c1ccc2ccc(/C=N/Nc3ccccc3)cc2o1 | {
"ESOL (logS)": -5.409130800000002,
"LogP": 3.2390000000000017,
"Molecular Weight": 264.28400000000005,
"QED": 0.4486233888642498
} | C16H12N2O2 | ['O=c1ccc2ccc(/C=N/Nc3ccccc3)cc2o1'] | [] |
CC(=O)Nc1nc(CC(=O)Nc2ccc(Cl)cc2)cs1 | {
"ESOL (logS)": -6.174366600000001,
"LogP": 2.9361000000000006,
"Molecular Weight": 309.778,
"QED": 0.9118727509970214
} | C13H12ClN3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1ccc(CN(C)C(=O)COc2ccc(C#N)cc2)cc1OC | {
"ESOL (logS)": -8.446464200000001,
"LogP": 2.6128800000000005,
"Molecular Weight": 340.3790000000001,
"QED": 0.7746348158454883
} | C19H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c... |
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