smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOCCCNCc1ccc(OCCC(C)C)c(OC)c1 | {
"ESOL (logS)": -12.599459000000001,
"LogP": 3.636300000000003,
"Molecular Weight": 309.45000000000005,
"QED": 0.5984690496660452
} | C18H31NO3 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CCC(C)C', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], [... |
O=C(Nc1ccccc1)c1ccc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 | {
"ESOL (logS)": -9.920165200000003,
"LogP": 4.934500000000004,
"Molecular Weight": 461.52100000000013,
"QED": 0.39963470574324156
} | C29H23N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', ['13... |
COc1ccccc1COc1c(C)nc(N)nc1N.Cl | {
"ESOL (logS)": -5.3459562,
"LogP": 1.9588199999999998,
"Molecular Weight": 296.758,
"QED": 0.8950425361425687
} | C13H17ClN4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1c(C)nc(N)nc1N', 'Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(C)nc(N)nc1N', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCO/C(O)=C1\C(COCCN=[N+]=[N-])=NC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1 | {
"ESOL (logS)": -11.476922000000002,
"LogP": 4.458200000000003,
"Molecular Weight": 434.8800000000001,
"QED": 0.1531998370381765
} | C20H23ClN4O5 | ['[4*]CC', '[1*]C(=O)C1=C(C)N=C(C[4*])/C(=C(/O)O[3*])C1[15*]', '[3*]O[3*]', '[4*]CCN=[N+]=[N-]', '[3*]OC', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C1=C(C)N=C(C[4*])/C(=C(/O)O[3*])C1[15*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C)N=C(C[4*])/C(=C(/O)O[3*])C1[15*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C(C)N=C(C[4*])/C(=C(/O)O[3*])C1[15*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCN=[N+]=[N-]', ['3', '4']], ['[1*]C(=O)C1=C(C)N=C(C[4*])/C(=C(/O)O[3... |
c1ccc(-c2ncc(CSc3nncn3-c3ccccc3)s2)cc1 | {
"ESOL (logS)": -8.267279400000001,
"LogP": 4.683100000000002,
"Molecular Weight": 350.47200000000004,
"QED": 0.49011592643148755
} | C18H14N4S2 | ['[16*]c1ccccc1', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(CN1C(=O)CCC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 | {
"ESOL (logS)": -6.3866672000000015,
"LogP": 1.2119999999999993,
"Molecular Weight": 399.8560000000002,
"QED": 0.7493066861576569
} | C16H18ClN3O5S | ['[1*]C(=O)C[8*]', '[10*]N1C(=O)CCC1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)CCC1=O', ['8', '10']]] |
CCC[NH+]1CCc2c(sc(NC(=O)C3CCCC3)c2C(=O)OC)C1 | {
"ESOL (logS)": -6.5923224000000005,
"LogP": 2.0143999999999997,
"Molecular Weight": 351.49200000000013,
"QED": 0.798085806526092
} | C18H27N2O3S+ | ['[4*]CCC', '[5*][NH+]1CCc2c(sc([14*])c2[16*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*][NH+]1CCc2c(sc([14*])c2[16*])C1', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCc2c(sc([14*])c2[16*])C1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[5*][NH+]1CCc2c(sc([14*])c2[16*])C1'... |
COC(=O)c1c(-c2ccc(N(C)C)cc2)oc2c1C(OC)CCC2 | {
"ESOL (logS)": -6.9207452000000025,
"LogP": 3.823000000000003,
"Molecular Weight": 329.39600000000013,
"QED": 0.7981807624006477
} | C19H23NO4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1oc2c(c1[16*])C(OC)CCC2', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2c(c1[16*])C(OC)CCC2', ['6', '16']], ['[14*]c1oc2c(c1[16*])C(OC)CCC2', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
N#Cc1cccnc1N1CCN(CC(=O)NCCc2ccccc2)CC1 | {
"ESOL (logS)": -6.9540489999999995,
"LogP": 1.4341799999999998,
"Molecular Weight": 349.43800000000005,
"QED": 0.8542150924656043
} | C20H23N5O | ['[14*]c1ncccc1C#N', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)O[C@@]1([C@@H]2/C(C)=C(/O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2cccc(F)c2)C3(C)C)CO[C@@H]1CCO | {
"ESOL (logS)": -15.079979000000002,
"LogP": 4.154700000000004,
"Molecular Weight": 805.8900000000002,
"QED": 0.1479228633265486
} | C41H56FNO14 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@H]1OC[C@@]1([15*])[C@@H]1/C(C)=C(/O)C(=O)C2=C(C)[C@@H]([15*])C[C@@](O)([C@H]1[15*])C2(C)C', '[3*]O[3*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[8*]CCO'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])CC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@H]1OC[C@@]1([15*])[C@@H]1/C(C)=C(/O)C(=O)C2=C(C)[C@@H]([1... |
Cc1ccc(OCCCC(=O)NCC2COc3ccccc3O2)cc1 | {
"ESOL (logS)": -8.766162000000001,
"LogP": 3.1102200000000018,
"Molecular Weight": 341.40700000000004,
"QED": 0.7863902012076753
} | C20H23NO4 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
CN(C)CCNc1nc(/C=C/c2cccs2)nc2cc3ccccc3cc12 | {
"ESOL (logS)": -9.348672600000004,
"LogP": 4.988400000000004,
"Molecular Weight": 374.51300000000015,
"QED": 0.48290498722957287
} | C22H22N4S | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[7*]=Cc1nc([14*])c2cc3ccccc3cc2n1', '[7*]=Cc1cccs1'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1nc([14*])c2cc3ccccc3cc2n1', ['5', '14']], ['[7*]=Cc1nc([14*])c2cc3ccccc3cc2n1', '[7*]=Cc1cccs1', ['7', '7']]] |
CCc1nn(CC(O)c2ccccc2Cl)c(=O)c(C#N)c1CC | {
"ESOL (logS)": -6.8560500000000015,
"LogP": 2.626780000000001,
"Molecular Weight": 331.8030000000001,
"QED": 0.9130314631152096
} | C17H18ClN3O2 | ['[8*]CC', '[9*]n1nc([14*])c([16*])c(C#N)c1=O', '[8*]CC([8*])O', '[16*]c1ccccc1Cl', '[8*]CC'] | [['[8*]CC([8*])O', '[9*]n1nc([14*])c([16*])c(C#N)c1=O', ['8', '9']], ['[8*]CC', '[9*]n1nc([14*])c([16*])c(C#N)c1=O', ['8', '14']], ['[8*]CC([8*])O', '[16*]c1ccccc1Cl', ['8', '16']], ['[8*]CC', '[9*]n1nc([14*])c([16*])c(C#N)c1=O', ['8', '16']]] |
CCC(NC(=O)c1cc(C2CC2)nn1C)c1ccc(F)cc1 | {
"ESOL (logS)": -7.234614000000002,
"LogP": 3.317700000000002,
"Molecular Weight": 301.365,
"QED": 0.920624520979329
} | C17H20FN3O | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[15*]C1CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[4*]C([8*])CC', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1cc([14*])n(C)n1', '[15*]C1CC1', ['14', '15']]] |
CCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1 | {
"ESOL (logS)": -7.753311800000002,
"LogP": 4.394400000000004,
"Molecular Weight": 254.329,
"QED": 0.8585266316050421
} | C17H18O2 | ['[8*]CCCC', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCCC(C)NC(=O)C(C)OC(=O)c1cccnc1 | {
"ESOL (logS)": -6.8057859999999994,
"LogP": 1.9316999999999998,
"Molecular Weight": 264.325,
"QED": 0.7971078496831017
} | C14H20N2O3 | ['[4*]C(C)CCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[4*]C(C)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
Cc1ccc(COc2ccc(/C=C/C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc3cccc4cccnc34)cc2)cc1 | {
"ESOL (logS)": -16.740583600000004,
"LogP": 5.714820000000004,
"Molecular Weight": 580.6850000000003,
"QED": 0.06539843168592832
} | C34H36N4O5 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCCC(=O)NO', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCCC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CCCCCC(=O)NO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], [... |
COCCn1cc(NCc2cc(Br)cs2)ccc1=O | {
"ESOL (logS)": -7.8585292,
"LogP": 2.9308000000000014,
"Molecular Weight": 343.24600000000004,
"QED": 0.8770924192303085
} | C13H15BrN2O2S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])ccc1=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(Br)cs1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])ccc1=O', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1cc(Br)cs1', ['8', '14']]] |
COc1cccc(C#N)c1OCc1cccc(N(C)C)c1 | {
"ESOL (logS)": -7.050011000000001,
"LogP": 3.2118800000000016,
"Molecular Weight": 282.343,
"QED": 0.8444348360817476
} | C17H18N2O2 | ['[3*]OC', '[16*]c1cccc(C#N)c1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc(C#N)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1[16*]', ['3', '16']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCC(=O)NC1CCCN(Cc2ccc(F)cc2C(F)(F)F)C1 | {
"ESOL (logS)": -6.763627200000002,
"LogP": 3.3351000000000015,
"Molecular Weight": 332.341,
"QED": 0.8579649990041699
} | C16H20F4N2O | ['[1*]C(=O)CC', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
CNC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 | {
"ESOL (logS)": -4.596919799999999,
"LogP": 0.7085999999999999,
"Molecular Weight": 292.33899999999994,
"QED": 0.7630164636154873
} | C14H20N4O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[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*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCc1nn2c(CNC(=O)c3ccc(C)c(C)c3)c(C)nc2s1 | {
"ESOL (logS)": -6.461664000000002,
"LogP": 3.2084600000000014,
"Molecular Weight": 328.44100000000003,
"QED": 0.799856431553503
} | C17H20N4OS | ['[8*]CC', '[14*]c1nn2c([14*])c(C)nc2s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[8*]CC', '[14*]c1nn2c([14*])c(C)nc2s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nn2c([14*])c(C)nc2s1', ['8', '14']]] |
COC1CCC(CC(=O)Nc2nc3c(s2)C(=O)CCC3)CC1 | {
"ESOL (logS)": -6.416483000000002,
"LogP": 3.1959000000000017,
"Molecular Weight": 322.4300000000002,
"QED": 0.9240759809880923
} | C16H22N2O3S | ['[3*]OC', '[15*]C1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nc2c(s1)C(=O)CCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[5*]N[5*]', '[14*]c1nc2c(s1)C(=O)CCC2', ['5', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
COC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1 | {
"ESOL (logS)": -7.033286600000001,
"LogP": 2.610900000000001,
"Molecular Weight": 351.35800000000006,
"QED": 0.47031120933850706
} | C20H17NO5 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)C(=O)C(=O)N2C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)C(=O)C(=O)N2C[8*]', ['7', '7']], ['[7*]=Cc1ccc2c(c1)C(=O)C(=O)N2C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1nc(CNc2cccc(C(=O)N3CCCC3)c2)cs1 | {
"ESOL (logS)": -7.404508400000001,
"LogP": 3.553600000000002,
"Molecular Weight": 315.44199999999995,
"QED": 0.9174671739633207
} | C17H21N3OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Cc1nc(-c2ccc(NC(=O)N3CCCC(CO)C3)cc2)cs1 | {
"ESOL (logS)": -5.832407800000001,
"LogP": 3.354720000000002,
"Molecular Weight": 331.441,
"QED": 0.906237259399566
} | C17H21N3O2S | ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CO', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1c(Cl)cccc1NC(=O)CN1C(=O)CCn2nc(-c3cccn3C)cc21 | {
"ESOL (logS)": -6.903035800000001,
"LogP": 3.2258200000000015,
"Molecular Weight": 397.86600000000004,
"QED": 0.734213718409111
} | C20H20ClN5O2 | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)CCn2nc([14*])cc21', '[14*]c1cccn1C'] | [['[1*]C(=O)CN1C(=O)CCn2nc([14*])cc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[1*]C(=O)CN1C(=O)CCn2nc([14*])cc21', '[14*]c1cccn1C', ['14', '14']]] |
CCOc1ccc(-c2nn(-c3ccccc3)cc2C2=NOC3C(=O)N(C)C(=O)C23)cc1 | {
"ESOL (logS)": -7.333000400000001,
"LogP": 2.6557000000000004,
"Molecular Weight": 416.4370000000002,
"QED": 0.597154308208784
} | C23H20N4O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc(C2=NOC3C(=O)N(C)C(=O)C23)c([14*])n1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cc(C2=NOC3C(=O)N(C)C(=O)C23)c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc(C2=NOC3C(=O)N(C)C(=O)C23)c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)cc1OC | {
"ESOL (logS)": -6.7610714000000005,
"LogP": 1.0922,
"Molecular Weight": 342.4170000000001,
"QED": 0.7734845833254544
} | C15H22N2O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[12*]S(C)(=O)=O', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5',... |
CC1(C)CN=C(N2CCN(CC3CCCCO3)CC2)S1 | {
"ESOL (logS)": -4.1286366,
"LogP": 2.0545,
"Molecular Weight": 297.46799999999996,
"QED": 0.7797232901132831
} | C15H27N3OS | ['[5*]N1CCN(C2=NCC(C)(C)S2)CC1', '[4*]C[8*]', '[13*]C1CCCCO1'] | [['[4*]C[8*]', '[5*]N1CCN(C2=NCC(C)(C)S2)CC1', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cccc(-c2ccccc2)c1 | {
"ESOL (logS)": -7.973902800000002,
"LogP": 4.9490000000000025,
"Molecular Weight": 384.8440000000001,
"QED": 0.5400017968689987
} | C19H13ClN2O3S | ['[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1nc2cc(Cl)ccc2o1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2cc(Cl)ccc2o1', ['5', '14']], ['[12*]S(=O)(=O)c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(Nc1ccc(Cl)nc1)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -8.667524200000003,
"LogP": 5.632500000000003,
"Molecular Weight": 427.2660000000001,
"QED": 0.42956588850136357
} | C21H13Cl2FN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)nc1', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)nc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1ccc(CNc2nnc(C)s2)cc1OC | {
"ESOL (logS)": -6.282862200000001,
"LogP": 2.4758200000000006,
"Molecular Weight": 265.338,
"QED": 0.8996947476867769
} | C12H15N3O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nnc(C)s1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccc(OCCNC(=O)N(C)Cc2ccoc2C)cc1 | {
"ESOL (logS)": -8.4386352,
"LogP": 2.817020000000001,
"Molecular Weight": 318.37300000000005,
"QED": 0.7974111691767203
} | C17H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccoc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['... |
COc1ccc(NC(=O)n2ncc3cc(C)ccc32)cc1OC | {
"ESOL (logS)": -5.7628498000000015,
"LogP": 3.442120000000002,
"Molecular Weight": 311.34100000000007,
"QED": 0.8044175191063665
} | C17H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)n1ncc2cc(C)ccc21', '[3*]OC'] | [['[1*]C(=O)n1ncc2cc(C)ccc21', '[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
CC(=O)Nc1ccc(NC(=O)c2ccsc2)cc1Cl | {
"ESOL (logS)": -5.8332166,
"LogP": 3.6122000000000014,
"Molecular Weight": 294.76300000000003,
"QED": 0.9082549150624328
} | C13H11ClN2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
O=C(c1ccon1)N1CCCC1c1nc2cc(Cl)ccc2[nH]1 | {
"ESOL (logS)": -4.9582456000000015,
"LogP": 3.1816000000000013,
"Molecular Weight": 316.748,
"QED": 0.7875600377074029
} | C15H13ClN4O2 | ['[1*]C([6*])=O', '[14*]c1ccon1', '[5*]N1CCCC1[13*]', '[14*]c1nc2cc(Cl)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccon1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1nc2cc(Cl)ccc2[nH]1', ['13', '14']]] |
COc1ccccc1/C=N/Nc1nc2ccccc2nc1Cc1ccccc1 | {
"ESOL (logS)": -9.113704000000002,
"LogP": 4.675200000000004,
"Molecular Weight": 368.4400000000001,
"QED": 0.3966500310114777
} | C23H20N4O | ['[3*]OC', '[14*]c1nc2ccccc2nc1N/N=C/c1ccccc1[16*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1nc2ccccc2nc1N/N=C/c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[14*]c1nc2ccccc2nc1N/N=C/c1ccccc1[16*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1(C)C=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)N1[O].[Br-] | {
"ESOL (logS)": -7.887006200000001,
"LogP": 2.129199999999999,
"Molecular Weight": 495.4210000000002,
"QED": 0.3932212574941998
} | C27H30BrNOP | ['CC1(C)C=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)N1[O]', '[Br-]'] | [] |
COc1nc(N)nc2c1ncn2C1OC(CO)[C@@H](O)[C@]12CCCO2 | {
"ESOL (logS)": -2.800130200000001,
"LogP": -0.7831000000000001,
"Molecular Weight": 337.3360000000002,
"QED": 0.6578607918577625
} | C14H19N5O5 | ['[3*]OC', '[9*]n1cnc2c([14*])nc(N)nc21', '[13*]C1OC([13*])[C@@]2(CCCO2)[C@@H]1O', '[8*]CO'] | [['[3*]OC', '[9*]n1cnc2c([14*])nc(N)nc21', ['3', '14']], ['[8*]CO', '[13*]C1OC([13*])[C@@]2(CCCO2)[C@@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])nc(N)nc21', '[13*]C1OC([13*])[C@@]2(CCCO2)[C@@H]1O', ['9', '13']]] |
Cc1ccc2[nH]c(=O)c(CNC(=O)C3CC3)cc2c1 | {
"ESOL (logS)": -4.558604599999999,
"LogP": 1.8627199999999997,
"Molecular Weight": 256.30499999999995,
"QED": 0.8801700278710054
} | C15H16N2O2 | ['[16*]c1cc2cc(C)ccc2[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', ['8', '16']]] |
O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.240659800000002,
"LogP": 3.752600000000002,
"Molecular Weight": 409.43900000000014,
"QED": 0.7106425738417363
} | C17H13F2N3O3S2 | ['[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccc(F)c(F)c1'] | [['[5*]N[5*]', '[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
CCc1ncc(C(=O)N2C[C@H](C)O[C@H](C)C2)cn1 | {
"ESOL (logS)": -3.4134387999999998,
"LogP": 1.2884,
"Molecular Weight": 249.31399999999996,
"QED": 0.7921850353656501
} | C13H19N3O2 | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N1C[C@@H](C)O[C@@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H](C)O[C@@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '14']]] |
COc1cccc(C)c1C(=O)N1CC(C)C(C)(O)C1 | {
"ESOL (logS)": -3.851997,
"LogP": 1.84652,
"Molecular Weight": 263.337,
"QED": 0.8855477036247499
} | C15H21NO3 | ['[3*]OC', '[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N1CC(C)C(C)(O)C1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)C(C)(O)C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc(C)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']]] |
O=c1ccc2ncc(F)c3c2n1C[C@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 | {
"ESOL (logS)": -6.4415422000000016,
"LogP": 1.1571999999999996,
"Molecular Weight": 467.5010000000004,
"QED": 0.5766143710462083
} | C24H26FN5O4 | ['[4*]C[C@@]1(O)Cn2c(=O)ccc3ncc(F)c1c32', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2c(cn1)OCCO2'] | [['[4*]C[C@@]1(O)Cn2c(=O)ccc3ncc(F)c1c32', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc2c(cn1)OCCO2', ['8', '14']]] |
CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1NCCO | {
"ESOL (logS)": -6.899133000000001,
"LogP": 2.8345000000000007,
"Molecular Weight": 328.2900000000001,
"QED": 0.8260128906958732
} | C15H15F3N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c([16*])c([16*])cnc2c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])c([16*])cnc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c([16*])c([16*])cnc2c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2c([16*])c([16*])cnc2c1', ['8', '16']]... |
O=C(NC1CC1)c1nc2ncc(Br)cn2n1 | {
"ESOL (logS)": -3.1637962,
"LogP": 0.7790000000000001,
"Molecular Weight": 282.101,
"QED": 0.8830728033643758
} | C9H8BrN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1nc2ncc(Br)cn2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc2ncc(Br)cn2n1', ['6', '14']]] |
CN(CC1COc2ccccc2O1)C(=O)C1COc2ccccc2C1 | {
"ESOL (logS)": -5.497967200000001,
"LogP": 2.536100000000001,
"Molecular Weight": 339.3910000000001,
"QED": 0.8621867139886257
} | C20H21NO4 | ['[5*]N([5*])C', '[4*]C[8*]', '[13*]C1COc2ccccc2O1', '[1*]C([6*])=O', '[15*]C1COc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccccc2C1', ['6', '15']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
Cl.Nc1nc(N2CCN(c3ccccn3)CC2)nc2ccccc12 | {
"ESOL (logS)": -4.467472800000001,
"LogP": 2.3554000000000004,
"Molecular Weight": 342.83400000000006,
"QED": 0.770514532944932
} | C17H19ClN6 | ['Cl', '[14*]c1nc(N)c2ccccc2n1', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1nc(N)c2ccccc2n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']]] |
c1ccc(-c2ccccc2[C@H]2CCCC[NH2+]2)cc1 | {
"ESOL (logS)": -4.7112548,
"LogP": 3.1420000000000003,
"Molecular Weight": 238.35399999999993,
"QED": 0.8274800928696209
} | C17H20N+ | ['[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[13*][C@H]1CCCC[NH2+]1'] | [['[13*][C@H]1CCCC[NH2+]1', '[16*]c1ccccc1[16*]', ['13', '16']], ['[16*]c1ccccc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
O=C(c1ccco1)N1CC2CC1CC2NS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -5.790222600000001,
"LogP": 1.8611000000000002,
"Molecular Weight": 346.4080000000001,
"QED": 0.9163478521649119
} | C17H18N2O4S | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CC2CC1CC2[15*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC2CC1CC2[15*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CC2CC1CC2[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CN(C)C(=O)c1cccc(C(=O)Nc2cc(C#N)ccc2Cl)c1 | {
"ESOL (logS)": -5.822621600000001,
"LogP": 3.1657800000000016,
"Molecular Weight": 327.77099999999996,
"QED": 0.9406220047408617
} | C17H14ClN3O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
C[C@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | {
"ESOL (logS)": -5.468188400000004,
"LogP": 5.366800000000006,
"Molecular Weight": 415.66200000000026,
"QED": 0.5589811430146876
} | C27H45NO2 | ['C[C@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C'] | [] |
O=C(NC1CC1)[C@@H]1[C@H]2CN(Cc3ccc(-c4ccn[nH]4)s3)C[C@H]21 | {
"ESOL (logS)": -6.4999322,
"LogP": 2.094599999999999,
"Molecular Weight": 328.44100000000003,
"QED": 0.8834487914890345
} | C17H20N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[14*]c1ccn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[14*]c1ccc([14*])s1', '[14*]c1ccn[nH]1', ... |
Fc1c(F)c(F)c(-c2nc3ccccc3s2)c(F)c1F | {
"ESOL (logS)": -5.250725800000001,
"LogP": 4.658800000000001,
"Molecular Weight": 301.23900000000003,
"QED": 0.3617861779904085
} | C13H4F5NS | ['[16*]c1c(F)c(F)c(F)c(F)c1F', '[14*]c1nc2ccccc2s1'] | [['[14*]c1nc2ccccc2s1', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['14', '16']]] |
COc1cc[nH]c(=NS(=O)(=O)c2ccc(C)cc2C)c1 | {
"ESOL (logS)": -4.8243682,
"LogP": 1.92974,
"Molecular Weight": 292.36,
"QED": 0.9392506317109253
} | C14H16N2O3S | ['[3*]OC', '[16*]c1cc[nH]c(=NS(=O)(=O)c2ccc(C)cc2C)c1'] | [['[3*]OC', '[16*]c1cc[nH]c(=NS(=O)(=O)c2ccc(C)cc2C)c1', ['3', '16']]] |
CCc1ccc2nc(O)c(CN(CCCO)C(=O)NCc3ccccc3)cc2c1 | {
"ESOL (logS)": -10.003729400000001,
"LogP": 3.597000000000002,
"Molecular Weight": 393.487,
"QED": 0.5458500202798492
} | C23H27N3O3 | ['[8*]CC', '[16*]c1ccc2nc(O)c([16*])cc2c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CCCO', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[16*]c1ccc2nc(O)c([16*])cc2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2nc(O)c([16... |
COC(=O)c1cccnc1NCc1ccc(O)cc1 | {
"ESOL (logS)": -5.3164344,
"LogP": 2.1859,
"Molecular Weight": 258.277,
"QED": 0.8223923175580529
} | C14H14N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)c2c(N)c3nccn3c3nc4ccccc4nc23)cc1 | {
"ESOL (logS)": -5.193623600000002,
"LogP": 3.1541200000000016,
"Molecular Weight": 389.4400000000001,
"QED": 0.4652813178178651
} | C20H15N5O2S | ['Cc1ccc(S(=O)(=O)c2c(N)c3nccn3c3nc4ccccc4nc23)cc1'] | [] |
N#Cc1ccc(NC(=O)N2CCCC(N3CCNC3=O)C2)cc1 | {
"ESOL (logS)": -3.9280996,
"LogP": 1.57978,
"Molecular Weight": 313.36100000000005,
"QED": 0.8685439631773421
} | C16H19N5O2 | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[10*]N1CCNC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[10*]N1CCNC1=O', '[5*]N1CCCC([15*])C1', ['10', '15']]] |
COc1cc(NCC(=O)N2CCCCCC2)c(OC)cc1Cl | {
"ESOL (logS)": -7.234479800000002,
"LogP": 3.171700000000002,
"Molecular Weight": 326.82399999999996,
"QED": 0.9026270175913641
} | C16H23ClN2O3 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']]] |
N=C(CCCSC1CC(=O)N(COC(=O)CNC(=O)c2cccc([125I])c2)C1=O)NC(=O)[C@@H](N)CCCCN | {
"ESOL (logS)": -14.481714007239997,
"LogP": 0.7123700000000016,
"Molecular Weight": 658.5356301999996,
"QED": 0.04501701805242945
} | C24H33IN6O6S | ['[4*]CCCC(=N)N[5*]', '[11*]S[11*]', '[10*]N1C(=O)CC([15*])C1=O', '[3*]OC[8*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([125I])c1', '[1*]C(=O)[C@@H](N)CCCCN'] | [['[1*]C(=O)C[4*]', '[3*]OC[8*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCCCN', '[4*]CCCC(=N)N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC(=N)N[5*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1cccc([125I])c1', ['6', '16']], ['[3*]OC[8*]',... |
CN(C)C(=O)c1nnc2sc(-c3ccc(Cl)cc3)nn12 | {
"ESOL (logS)": -4.2231892,
"LogP": 2.2079999999999993,
"Molecular Weight": 307.766,
"QED": 0.7279402052207327
} | C12H10ClN5OS | ['[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn2c([14*])nnc2s1', ['6', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCOC(=O)CC1C(=O)NCCN1CCC#N | {
"ESOL (logS)": -4.4093234,
"LogP": -0.3463199999999995,
"Molecular Weight": 239.27499999999995,
"QED": 0.6632253155845116
} | C11H17N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[4*]CCC#N'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCC#N', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']]] |
O=C(NCc1c(F)ccc(Cl)c1F)c1snnc1C1CC1 | {
"ESOL (logS)": -6.579078800000001,
"LogP": 3.2771000000000017,
"Molecular Weight": 329.75900000000007,
"QED": 0.8757990981672683
} | C13H10ClF2N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)ccc(Cl)c1F', '[14*]c1nnsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1c(F)ccc(Cl)c1F', ['8', '16']], ['[14*]c1nnsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CC(CNC(=O)C1CCCN(C(=O)C(C)(C)C)C1)Oc1ccccc1 | {
"ESOL (logS)": -7.222644200000001,
"LogP": 2.854800000000001,
"Molecular Weight": 346.471,
"QED": 0.8917751833159122
} | C20H30N2O3 | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C(C)(C)C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CC1=CC(=O)CC(C)(C)[C@]1(O)CC[C@H](C)O | {
"ESOL (logS)": -4.2821532,
"LogP": 1.8237999999999999,
"Molecular Weight": 226.31599999999997,
"QED": 0.771487733372766
} | C13H22O3 | ['[15*][C@]1(O)C(C)=CC(=O)CC1(C)C', '[8*]CC[C@H](C)O'] | [['[8*]CC[C@H](C)O', '[15*][C@]1(O)C(C)=CC(=O)CC1(C)C', ['8', '15']]] |
CC1CN(C(=O)c2nc(-c3cnccn3)no2)CC(C)O1 | {
"ESOL (logS)": -3.1405089999999998,
"LogP": 0.776,
"Molecular Weight": 289.295,
"QED": 0.8056645991130286
} | C13H15N5O3 | ['[5*]N1CC(C)OC(C)C1', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
CC(C)c1sc2nc(SCC(=O)NN)n(-c3cccc(F)c3)c(=O)c2c1-c1ccccc1F | {
"ESOL (logS)": -9.599341800000003,
"LogP": 4.597800000000003,
"Molecular Weight": 486.5690000000002,
"QED": 0.1367249482096498
} | C23H20F2N4O2S2 | ['[8*]C(C)C', '[9*]n1c([14*])nc2sc([14*])c([16*])c2c1=O', '[11*]S[11*]', '[4*]CC(=O)NN', '[16*]c1cccc(F)c1', '[16*]c1ccccc1F'] | [['[4*]CC(=O)NN', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[9*]n1c([14*])nc2sc([14*])c([16*])c2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2sc([14*])c([16*])c2c1=O', '[16*]c1cccc(F)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2sc([14*])c([16*])c2c1=O', ['11', '14']], ['[9*]n1c([14*])nc2sc([14*])c([16*])c2c1=O', '[... |
Cc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cn2nc(C)c(CC(=O)O)c2C)cc1 | {
"ESOL (logS)": -9.641296000000004,
"LogP": 4.754860000000003,
"Molecular Weight": 445.4410000000003,
"QED": 0.5733629402417445
} | C23H22F3N3O3 | ['[16*]c1ccc([16*])c(C)c1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[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*]c1ccc([16*])c(C)c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(C)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], [... |
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCCC1c1ccc[nH]1 | {
"ESOL (logS)": -4.6322833999999995,
"LogP": 1.3815999999999993,
"Molecular Weight": 338.367,
"QED": 0.7557600572134979
} | C18H18N4O3 | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', '[5*]N1CCCC1[13*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']], ['[5*]N1CCCC1[13*]', '[14*]c1ccc[nH]1', ['13', '14']]] |
[N-]=[N+]=N[C@H]1CC[C@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1 | {
"ESOL (logS)": -6.430157800000002,
"LogP": 5.282700000000003,
"Molecular Weight": 319.36400000000015,
"QED": 0.27850369316512047
} | C19H17N3O2 | ['[15*][C@H]1CC[C@H](N=[N+]=[N-])CC1', '[14*]c1cc(=O)c2ccc3ccccc3c2o1'] | [['[14*]c1cc(=O)c2ccc3ccccc3c2o1', '[15*][C@H]1CC[C@H](N=[N+]=[N-])CC1', ['14', '15']]] |
Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 | {
"ESOL (logS)": -9.445435200000002,
"LogP": 3.7390200000000027,
"Molecular Weight": 517.0730000000002,
"QED": 0.5236990194399097
} | C30H33ClN4O2 | ['[16*]c1ccccc1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1Cc2ccccc2CN1'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@H]1Cc2ccccc2CN1', ['6', '13']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1cc... |
C=C1CCC2[C@@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CCC1=CCC2C(=O)c3ccccc3C(=O)C2C1 | {
"ESOL (logS)": -10.804193600000007,
"LogP": 7.1404000000000085,
"Molecular Weight": 488.6680000000003,
"QED": 0.3263758505272057
} | C32H40O4 | ['[15*][C@H]1C(=C)CCC2[C@]1(C)CCC[C@@]2([15*])C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[8*]CCC1=CCC2C(=O)c3ccccc3C(=O)C2C1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*][C@H]1C(=C)CCC2[C@]1(C)CCC[C@@]2([15*])C', ['8', '15']], ['[8*]CCC1=CCC2C(=O)c3ccccc3C(=O)C2C1', '[15*][C@H]1C(=C)CCC2[C@]1(C)CCC[C@@]2([15*])C', ['8', '15']]] |
COCc1nc(C(=O)Nc2nc(-c3cnn(C)c3)cs2)cs1 | {
"ESOL (logS)": -6.536810800000001,
"LogP": 2.3988000000000005,
"Molecular Weight": 335.41400000000004,
"QED": 0.7740600772591208
} | C13H13N5O2S2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1', ['14', '16']]] |
CC(C)(C)c1noc(OCc2nnc(C3CC3)o2)n1 | {
"ESOL (logS)": -5.366662,
"LogP": 2.2065,
"Molecular Weight": 264.28499999999997,
"QED": 0.8359776211827318
} | C12H16N4O3 | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1noc([14*])n1', ['3', '14']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(OCC(O)Cn2c(=N)n(Cc3ccccc3)c3ccccc32)cc1 | {
"ESOL (logS)": -9.887602500000003,
"LogP": 3.4190700000000023,
"Molecular Weight": 403.4820000000001,
"QED": 0.47352596297956184
} | C24H25N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCNC(=O)Nc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1 | {
"ESOL (logS)": -15.253553800000002,
"LogP": 4.886900000000004,
"Molecular Weight": 695.6140000000001,
"QED": 0.17686751156582134
} | C28H31BrN4O8S2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]CS([12*])(=O)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1sc([14*])c(Br)c1[16*]', '[6*]C(=O)O', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[14*]c1sc([14*])c(Br)c1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16... |
COC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3 | {
"ESOL (logS)": -3.3304920000000005,
"LogP": 0.9690800000000002,
"Molecular Weight": 300.31800000000015,
"QED": 0.7708097317029121
} | C15H16N4O3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1cnc2c(C#N)c3n(c2c1=O)CCCCC3'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(C#N)c3n(c2c1=O)CCCCC3', ['8', '9']]] |
COC(=O)c1ccccc1Cn1ccnc1-c1cnccn1 | {
"ESOL (logS)": -5.5989968,
"LogP": 2.175,
"Molecular Weight": 294.31399999999996,
"QED": 0.6897047755849324
} | C16H14N4O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccnc1[14*]', '[14*]c1cnccn1', ['14', '14']]] |
O=C(NC1CCN(C(=O)C2CCCC2)C1)c1ccc(O)cc1F | {
"ESOL (logS)": -5.009142799999999,
"LogP": 2.052199999999999,
"Molecular Weight": 320.364,
"QED": 0.8954002785127394
} | C17H21FN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[15*]C1CCCC1', '[16*]c1ccc(O)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1F', ['6', '16']]] |
O.O.O=C(Nc1nnc(-c2ccc(O)c(O)c2)s1)C1CCCCC1 | {
"ESOL (logS)": -4.605570200000001,
"LogP": 1.4856999999999994,
"Molecular Weight": 355.4160000000002,
"QED": 0.7101632219737412
} | C15H21N3O5S | ['O', 'O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1ccc(O)c(O)c1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc(O)c(O)c1', ['14', '16']]] |
CC[C@H]1CCCC[C@]1(O)[C@](C)(C#N)CC | {
"ESOL (logS)": -5.212140000000001,
"LogP": 3.2575800000000017,
"Molecular Weight": 209.33299999999997,
"QED": 0.7749971759344837
} | C13H23NO | ['[8*]CC', '[15*][C@H]1CCCC[C@@]1([15*])O', '[8*][C@](C)(C#N)CC'] | [['[8*]CC', '[15*][C@H]1CCCC[C@@]1([15*])O', ['8', '15']], ['[8*][C@](C)(C#N)CC', '[15*][C@H]1CCCC[C@@]1([15*])O', ['8', '15']]] |
Br.COc1cc2c(cc1O)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc([N+](=O)[O-])ccc12 | {
"ESOL (logS)": -8.982883800000003,
"LogP": 3.135500000000002,
"Molecular Weight": 546.3740000000005,
"QED": 0.28914438718357693
} | C24H24BrN3O7 | ['Br', '[3*]OC', '[9*]n1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(O)c([16*])cc1-2', '[4*]CCC[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[9*]n1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(O)c([16*])cc1-2', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(O)c([16*])cc1-2', ['8', '9']]] |
CCN(Cc1cccc(C)c1)C(=O)Nc1cccc(C(=O)NC)c1C | {
"ESOL (logS)": -7.722257000000002,
"LogP": 3.7170400000000017,
"Molecular Weight": 339.4390000000001,
"QED": 0.872028010596937
} | C20H25N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C',... |
CCCNC(=O)CNC(=O)Nc1ccc(Cl)c(F)c1 | {
"ESOL (logS)": -6.3337604,
"LogP": 2.1267999999999994,
"Molecular Weight": 287.72200000000004,
"QED": 0.7762619678388034
} | C12H15ClFN3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1', ['5', '16']]] |
CCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21 | {
"ESOL (logS)": -7.753013600000003,
"LogP": 4.637680000000004,
"Molecular Weight": 391.4960000000001,
"QED": 0.7045759375081841
} | C22H21N3O2S | ['[16*]c1ccc2c(c1)C(CCC)(c1cccs1)OCC(=O)N2', '[14*]c1ccc(C#N)n1C'] | [['[14*]c1ccc(C#N)n1C', '[16*]c1ccc2c(c1)C(CCC)(c1cccs1)OCC(=O)N2', ['14', '16']]] |
O=C(O)c1cncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 | {
"ESOL (logS)": -8.1504788,
"LogP": 2.9624000000000015,
"Molecular Weight": 408.4140000000001,
"QED": 0.6611980274482204
} | C21H20N4O5 | ['[6*]C(=O)O', '[16*]c1cncc([16*])c1', '[14*]c1noc([14*])n1', '[5*]N1CCCC[C@@H]1[13*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[5*]N1CCCC[C@@H]1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cncc([16*])c1', ['14'... |
COC1C(=O)c2c(n(C)c3ccccc3c2=O)C2(OC)OCOC12 | {
"ESOL (logS)": -3.4930058,
"LogP": 0.9218999999999999,
"Molecular Weight": 331.3240000000001,
"QED": 0.8145321870065602
} | C17H17NO6 | ['[3*]OC', '[13*]C12OCOC1C([15*])C(=O)c1c2n(C)c2ccccc2c1=O', '[3*]OC'] | [['[3*]OC', '[13*]C12OCOC1C([15*])C(=O)c1c2n(C)c2ccccc2c1=O', ['3', '13']], ['[3*]OC', '[13*]C12OCOC1C([15*])C(=O)c1c2n(C)c2ccccc2c1=O', ['3', '15']]] |
C=C(C)[C@@H]1CC[C@@H](C)[C@@]12C=C(C(C)(C)O)C(=O)O2 | {
"ESOL (logS)": -4.247040600000001,
"LogP": 2.601500000000001,
"Molecular Weight": 250.33799999999997,
"QED": 0.6050362211192154
} | C15H22O3 | ['C=C(C)[C@@H]1CC[C@@H](C)[C@@]12C=C(C(C)(C)O)C(=O)O2'] | [] |
CC(=O)Nc1ccc(-c2nn3c(C)nnc3s2)cc1 | {
"ESOL (logS)": -3.8879508,
"LogP": 2.11962,
"Molecular Weight": 273.32099999999997,
"QED": 0.7759274106476601
} | C12H11N5OS | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nn2c(C)nnc2s1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nn2c(C)nnc2s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)C[C@](C)(NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1 | {
"ESOL (logS)": -9.405976,
"LogP": 2.4741800000000005,
"Molecular Weight": 400.5230000000001,
"QED": 0.7008412702665358
} | C22H32N4O3 | ['[1*]C(=O)[C@]([4*])(C)CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*][C@H](C#N)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)[C@]([4*])(C)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@]([4*])(C)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C#N)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C#N)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1C(=C/C=C2/SC(c3ccccc3)(c3ccccc3)c3ccccc32)C(=O)c2ccccc21 | {
"ESOL (logS)": -9.147943200000004,
"LogP": 7.071800000000006,
"Molecular Weight": 456.5660000000002,
"QED": 0.24416308758569222
} | C31H20O2S | ['[7*]=C1C(=O)c2ccccc2C1=O', '[7*]=CC=[7*]', '[7*]=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21'] | [['[7*]=C1C(=O)c2ccccc2C1=O', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21', ['7', '7']]] |
O=C(Nc1ccc(SC(F)F)cc1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -7.097175400000002,
"LogP": 4.024800000000003,
"Molecular Weight": 337.34700000000015,
"QED": 0.8560905232559151
} | C16H13F2NO3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC(F)F', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[11*]SC(F)F', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COc1cc(N2CCN(CC(=O)N3CCCC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 | {
"ESOL (logS)": -13.352110000000003,
"LogP": 4.6723000000000035,
"Molecular Weight": 628.155,
"QED": 0.32836178524716464
} | C29H34ClN7O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1CCN([10*])C1=O', '[1*]C(=O)C[8*]', '[5*]N1CCCC1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C)C', ... |
OC1CCc2cccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)c2C1 | {
"ESOL (logS)": -7.105812400000002,
"LogP": 4.953600000000003,
"Molecular Weight": 374.3620000000001,
"QED": 0.6808096339372934
} | C20H17F3N2O2 | ['[16*]c1cccc2c1CC(O)CC2', '[5*]N[5*]', '[14*]c1cnc([14*])o1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1cnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc2c1CC(O)CC2', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCc1ccco1)[C@@H]1CCCN1C(=O)c1cccs1 | {
"ESOL (logS)": -5.7822232,
"LogP": 2.2621,
"Molecular Weight": 304.3709999999999,
"QED": 0.942173654732768
} | C15H16N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccnc4ccccc34)C(=O)O[C@]12C | {
"ESOL (logS)": -14.263235600000003,
"LogP": 4.875900000000006,
"Molecular Weight": 797.0029999999998,
"QED": 0.19019013278065217
} | C43H64N4O10 | ['[8*]CC', '[8*]CCCNN1C(=O)O[C@]2(C)[C@@H]([13*])OC(=O)C(C)C(=O)[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]12', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]OC', '[16*]c1ccnc2ccccc12'] | [['[3*]OC', '[8*]CCCNN1C(=O)O[C@]2(C)[C@@H]([13*])OC(=O)C(C)C(=O)[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]12', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[8*]CCCNN1C(=O)O[C@]2(C)[C@@H]([13*])OC(=O)C(C)C(=O)[C@H](C)[C@@H]([15*])[C@]([15*])(... |
CN(CC(F)(F)F)C(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(O)cc1O | {
"ESOL (logS)": -6.2907442000000025,
"LogP": 3.325100000000003,
"Molecular Weight": 408.37600000000015,
"QED": 0.8165793600828591
} | C20H19F3N2O4 | ['[5*]N([5*])C', '[4*]CC(F)(F)F', '[1*]C([6*])=O', '[5*]N1CCCc2cc([16*])ccc21', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCc2cc([16*])ccc21', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCc2cc([16*])ccc21', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1O', ['6', '16']]] |
NC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1 | {
"ESOL (logS)": -8.833882200000001,
"LogP": 4.908800000000002,
"Molecular Weight": 450.86100000000005,
"QED": 0.34390632099401647
} | C22H16ClFN6O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=... |
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