smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1c(Cl)cccc1Oc1cccn2c(C34CCC(F)(CC3)CC4)nnc12 | {
"ESOL (logS)": -7.840705600000003,
"LogP": 5.7973200000000045,
"Molecular Weight": 385.87000000000023,
"QED": 0.571776965009875
} | C21H21ClFN3O | ['[16*]c1cccc(Cl)c1C', '[3*]O[3*]', '[14*]c1nnc2c([16*])cccn12', '[15*]C12CCC(F)(CC1)CC2'] | [['[3*]O[3*]', '[16*]c1cccc(Cl)c1C', ['3', '16']], ['[3*]O[3*]', '[14*]c1nnc2c([16*])cccn12', ['3', '16']], ['[14*]c1nnc2c([16*])cccn12', '[15*]C12CCC(F)(CC1)CC2', ['14', '15']]] |
COC(=O)c1ccc(OCC(=O)Nc2ccccc2)cc1 | {
"ESOL (logS)": -6.547994800000001,
"LogP": 2.4907000000000004,
"Molecular Weight": 285.299,
"QED": 0.857176177425563
} | C16H15NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(C(=O)Nc2cc(C)ccn2)c(OC)c1 | {
"ESOL (logS)": -5.8337824000000005,
"LogP": 2.6595200000000006,
"Molecular Weight": 272.30400000000003,
"QED": 0.9291468525979136
} | C15H16N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)ccn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1 | {
"ESOL (logS)": -5.945023400000001,
"LogP": 1.3374199999999996,
"Molecular Weight": 456.5240000000002,
"QED": 0.5959151565719335
} | C22H24N4O5S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
O=C1NC(=O)C(C(=O)NNc2ccccc2)C(=O)N1 | {
"ESOL (logS)": -2.5322919999999987,
"LogP": -0.8881000000000008,
"Molecular Weight": 262.22499999999997,
"QED": 0.41637758354353677
} | C11H10N4O4 | ['[15*]C1C(=O)NC(=O)NC1=O', '[6*]C(=O)NNc1ccccc1'] | [['[6*]C(=O)NNc1ccccc1', '[15*]C1C(=O)NC(=O)NC1=O', ['6', '15']]] |
CCOCCO[C@H](C)C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1 | {
"ESOL (logS)": -7.8972094,
"LogP": 1.62244,
"Molecular Weight": 352.43100000000015,
"QED": 0.6975092488658302
} | C18H28N2O5 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1... |
COCC(C)N1CCN(C(=O)CNC(=O)C(C)(C)C)CC1 | {
"ESOL (logS)": -5.272887000000002,
"LogP": 0.3278000000000012,
"Molecular Weight": 299.4150000000001,
"QED": 0.7944645676525585
} | C15H29N3O3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3ccccc3OC)cc21 | {
"ESOL (logS)": -9.720517800000003,
"LogP": 4.922600000000004,
"Molecular Weight": 430.52900000000017,
"QED": 0.564011837721987
} | C25H22N2O3S | ['[16*]c1ccc2c(c1)N(CC=C)C(=O)c1ccccc1S2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)N(CC=C)C(=O)c1ccccc1S2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Nc1nc(Cl)c2c(ncn2/C=C2/CC2CO)n1 | {
"ESOL (logS)": -2.9288473999999995,
"LogP": 0.9149999999999998,
"Molecular Weight": 251.677,
"QED": 0.7747807134745199
} | C10H10ClN5O | ['[15*]C1C/C1=C/n1cnc2nc(N)nc(Cl)c21', '[8*]CO'] | [['[8*]CO', '[15*]C1C/C1=C/n1cnc2nc(N)nc(Cl)c21', ['8', '15']]] |
C/C(=C\c1cccc2ccccc12)Cn1cc(CCCCCc2c[nH]c(N)n2)nn1 | {
"ESOL (logS)": -11.542514000000004,
"LogP": 4.795600000000003,
"Molecular Weight": 400.53000000000014,
"QED": 0.39540271205511157
} | C24H28N6 | ['[7*]=C(C)C[8*]', '[7*]=Cc1cccc2ccccc12', '[9*]n1cc([14*])nn1', '[8*]CCCCC[8*]', '[14*]c1c[nH]c(N)n1'] | [['[7*]=C(C)C[8*]', '[7*]=Cc1cccc2ccccc12', ['7', '7']], ['[7*]=C(C)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CCCCC[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]CCCCC[8*]', '[14*]c1c[nH]c(N)n1', ['8', '14']]] |
c1cncc(CCc2ncnn2Cc2ccc3c(c2)OCO3)c1 | {
"ESOL (logS)": -6.4639532000000015,
"LogP": 2.2353000000000005,
"Molecular Weight": 308.3410000000001,
"QED": 0.7231210440151441
} | C17H16N4O2 | ['[16*]c1cccnc1', '[8*]CC[8*]', '[9*]n1ncnc1[14*]', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]C[8*]', '[9*]n1ncnc1[14*]', ['8', '9']], ['[8*]CC[8*]', '[9*]n1ncnc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[16*]c1cccnc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
C=CCn1cc(C(=O)Nc2ccc(CC(N)=O)cc2)c2ccccc21 | {
"ESOL (logS)": -7.974686200000001,
"LogP": 3.107400000000001,
"Molecular Weight": 333.391,
"QED": 0.6800384334114583
} | C20H19N3O2 | ['[8*]CC=C', '[9*]n1cc([16*])c2ccccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[8*]CC=C', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]CC(N)=O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1ncc(C)nc1C | {
"ESOL (logS)": -2.3356068,
"LogP": 1.65584,
"Molecular Weight": 136.19799999999998,
"QED": 0.5863712857470414
} | C8H12N2 | ['[8*]CC', '[14*]c1ncc(C)nc1C'] | [['[8*]CC', '[14*]c1ncc(C)nc1C', ['8', '14']]] |
O=C(NC1Cc2ccccc2C1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -8.432428000000002,
"LogP": 3.054900000000001,
"Molecular Weight": 412.5550000000001,
"QED": 0.7657302568948465
} | C23H28N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1Cc2ccccc2C1', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1Cc2ccccc2C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
CN1CCCC(CN2CCN(Cc3ccc(-c4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)CC2)C1 | {
"ESOL (logS)": -10.298435400000004,
"LogP": 5.3563000000000045,
"Molecular Weight": 479.67200000000025,
"QED": 0.4042818941342926
} | C31H37N5 | ['[15*]C1CCCN(C)C1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCN(C)C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2ccccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', ... |
C#CCNC(=O)N[C@H](c1ccccc1)C(F)(F)F | {
"ESOL (logS)": -4.8507194,
"LogP": 2.2224000000000004,
"Molecular Weight": 256.227,
"QED": 0.7998520269110825
} | C12H11F3N2O | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C(F)(F)F', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OCCCC(=O)Nc2cc(C)ns2)cc1 | {
"ESOL (logS)": -8.576026,
"LogP": 3.2578200000000015,
"Molecular Weight": 306.387,
"QED": 0.7976570168080881
} | C15H18N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[14*]c1cc(C)ns1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)ns1', ['5', '14']]] |
CCCc1cc(=O)n(CC(=O)Nc2cccc(Cl)c2C)cn1 | {
"ESOL (logS)": -6.954392000000001,
"LogP": 2.7963200000000015,
"Molecular Weight": 319.7920000000001,
"QED": 0.9213305117701835
} | C16H18ClN3O2 | ['[8*]CCC', '[9*]n1cnc([14*])cc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[8*]CCC', '[9*]n1cnc([14*])cc1=O', ['8', '14']]] |
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | {
"ESOL (logS)": -9.068849600000002,
"LogP": 3.0535200000000007,
"Molecular Weight": 589.8600000000002,
"QED": 0.3765900875449914
} | C24H43N3O8SSi2 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@]2(OS(=O)(=O)C=C2N)[C@H]1[15*]', '[4*]C[8*]', '[3*]O[Si](C)(C)C(C)(C)C', '[3*]O[Si](C)(C)C(C)(C)C'] | [['[3*]O[Si](C)(C)C(C)(C)C', '[4*]C[8*]', ['3', '4']], ['[3*]O[Si](C)(C)C(C)(C)C', '[13*][C@@H]1O[C@H]([13*])[C@@]2(OS(=O)(=O)C=C2N)[C@H]1[15*]', ['3', '15']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@]2(OS(=O)(=O)C=C2N)[C@H]1[15*]', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@]2(OS(=O)(... |
CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1ncnc2sccc12 | {
"ESOL (logS)": -11.472411400000002,
"LogP": 5.335900000000003,
"Molecular Weight": 485.6120000000002,
"QED": 0.20472592327730724
} | C22H19N3O4S3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1scc([16*])c1[16*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncnc2sccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1scc([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1scc([16*])c1[1... |
Nc1occ(-c2ccccn2)c1C(=O)c1ccco1 | {
"ESOL (logS)": -4.971433000000001,
"LogP": 2.7478000000000016,
"Molecular Weight": 254.24499999999998,
"QED": 0.7264640390849488
} | C14H10N2O3 | ['[16*]c1coc(N)c1[16*]', '[14*]c1ccccn1', '[6*]C([6*])=O', '[14*]c1ccco1'] | [['[6*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1coc(N)c1[16*]', ['6', '16']], ['[14*]c1ccccn1', '[16*]c1coc(N)c1[16*]', ['14', '16']]] |
O=C(CCn1nnc2ccccc2c1=O)N1CCCCC1 | {
"ESOL (logS)": -4.25756,
"LogP": 1.1941,
"Molecular Weight": 286.3350000000001,
"QED": 0.8497924549946668
} | C15H18N4O2 | ['[1*]C(=O)CC[8*]', '[9*]n1nnc2ccccc2c1=O', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
Cc1cc(C)cc(CNC2(C(N)=O)CCCCC2)c1 | {
"ESOL (logS)": -5.7765433999999996,
"LogP": 2.58124,
"Molecular Weight": 260.3809999999999,
"QED": 0.8739307683743052
} | C16H24N2O | ['[16*]c1cc(C)cc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cc(C)cc(C)c1', ['8', '16']]] |
NC(=O)c1ccccc1OS(=O)(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.5661242,
"LogP": 1.8314000000000001,
"Molecular Weight": 313.281,
"QED": 0.8725028694609525
} | C13H9F2NO4S | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[3*]OS(=O)(=O)c1ccc(F)c(F)c1'] | [['[3*]OS(=O)(=O)c1ccc(F)c(F)c1', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COC(=O)CNC(=O)CS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -4.6682078,
"LogP": -0.25049999999999994,
"Molecular Weight": 271.294,
"QED": 0.7458053925047343
} | C11H13NO5S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
OCCNc1nc(Nc2ccccc2Oc2ccccc2)nc(N2CCCC2)n1 | {
"ESOL (logS)": -9.616767600000001,
"LogP": 3.411900000000001,
"Molecular Weight": 392.46300000000025,
"QED": 0.5367774041575792
} | C21H24N6O2 | ['[4*]CCO', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N... |
CN(C)c1ccc2nc3c(C(=O)OCc4ccccc4)cc(=O)c(O)c-3oc2c1 | {
"ESOL (logS)": -6.847931000000003,
"LogP": 3.421400000000002,
"Molecular Weight": 390.3950000000001,
"QED": 0.4214899031617496
} | C22H18N2O5 | ['[5*]N(C)C', '[16*]c1ccc2nc3c([16*])cc(=O)c(O)c-3oc2c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N(C)C', '[16*]c1ccc2nc3c([16*])cc(=O)c(O)c-3oc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2nc3c([16*])cc(=O)c(O)c-3oc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CS(=O)(=O)NCCC(=O)NCc1cnn(-c2ccccc2)c1 | {
"ESOL (logS)": -6.826332000000001,
"LogP": 0.4278000000000006,
"Molecular Weight": 322.39000000000004,
"QED": 0.7728231591714021
} | C14H18N4O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
NCCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.615469600000001,
"LogP": 3.507100000000001,
"Molecular Weight": 354.193,
"QED": 0.6572673102295803
} | C15H13Cl2N3O3 | ['[4*]CCN', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([N+](=O)[O-])c1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCN', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([N+](=O)[O-])c1', ['6', '16']]] |
CC1(C)CCc2c(c3ccccc3c3nc(-c4cccc([N+](=O)[O-])c4)[nH]c23)O1 | {
"ESOL (logS)": -6.703941400000003,
"LogP": 5.394900000000004,
"Molecular Weight": 373.4120000000001,
"QED": 0.3769513481475762
} | C22H19N3O3 | ['[14*]c1nc2c([nH]1)c1c(c3ccccc32)OC(C)(C)CC1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[14*]c1nc2c([nH]1)c1c(c3ccccc32)OC(C)(C)CC1', '[16*]c1cccc([N+](=O)[O-])c1', ['14', '16']]] |
C[C@H]1C[C@@H]([NH2+][C@@H]2CCOC2)c2ccccc2S1 | {
"ESOL (logS)": -3.9119083999999997,
"LogP": 1.9643,
"Molecular Weight": 250.387,
"QED": 0.8681193263621348
} | C14H20NOS+ | ['[5*][NH2+][C@@H]1C[C@H](C)Sc2ccccc21', '[15*][C@@H]1CCOC1'] | [['[5*][NH2+][C@@H]1C[C@H](C)Sc2ccccc21', '[15*][C@@H]1CCOC1', ['5', '15']]] |
COC(=O)CCN1C(=O)COc2cc(Br)ccc21 | {
"ESOL (logS)": -4.838324999999999,
"LogP": 1.7375999999999994,
"Molecular Weight": 314.13500000000005,
"QED": 0.7975930282272555
} | C12H12BrNO4 | ['[3*]OC', '[1*]C(=O)CCN1C(=O)COc2cc(Br)ccc21'] | [['[1*]C(=O)CCN1C(=O)COc2cc(Br)ccc21', '[3*]OC', ['1', '3']]] |
Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)s2)c1 | {
"ESOL (logS)": -12.646793400000004,
"LogP": 6.279920000000003,
"Molecular Weight": 589.7490000000003,
"QED": 0.128111878547862
} | C27H19N5O3S4 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2s1', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[10*]N1C(=O)c2ccccc2C1=O', '[14*]c1nc2ccc([16*])cc2s1', ['10', '16']], ['[11*]S[11... |
Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c2ccccc12 | {
"ESOL (logS)": -7.4892600000000025,
"LogP": 5.102540000000004,
"Molecular Weight": 410.4290000000002,
"QED": 0.4765531305828475
} | C25H18N2O4 | ['[14*]c1occc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c2ccccc12', '[10*]N1C(=O)c2cccc(C)c2C1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']], ['[10*]N1C(=O)c2cccc(C)c2C1=O', '[16*]c1ccc([16*])c2ccccc12', ['10', '16']]] |
COC(=O)C1=C(C)Nc2ncnn2C1C=Cc1ccccc1 | {
"ESOL (logS)": -4.950459,
"LogP": 2.4051,
"Molecular Weight": 296.33000000000004,
"QED": 0.88083300988249
} | C16H16N4O2 | ['[3*]OC', '[1*]C(=O)C1=C(C)Nc2ncnn2C1C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C1=C(C)Nc2ncnn2C1C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C)Nc2ncnn2C1C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
Cc1ccc(C(=O)c2nc(NCCc3cccnc3)nc3ccsc23)s1 | {
"ESOL (logS)": -8.846434200000001,
"LogP": 4.341820000000003,
"Molecular Weight": 380.4980000000001,
"QED": 0.5040197746694686
} | C19H16N4OS2 | ['[14*]c1ccc(C)s1', '[6*]C([6*])=O', '[14*]c1nc([14*])c2sccc2n1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccnc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', ['5', '14']], ['[6*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1nc([14*])c2sccc2n1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1c(O)cccc1-c1nnc(-c2nonc2N)o1 | {
"ESOL (logS)": -3.1383715999999997,
"LogP": 1.38282,
"Molecular Weight": 259.22499999999997,
"QED": 0.7067311322087386
} | C11H9N5O3 | ['[16*]c1cccc(O)c1C', '[14*]c1nnc([14*])o1', '[14*]c1nonc1N'] | [['[14*]c1nnc([14*])o1', '[14*]c1nonc1N', ['14', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(O)c1C', ['14', '16']]] |
NC(=O)c1cccnc1N1CCN(C(C(N)=O)c2ccccc2)CC1 | {
"ESOL (logS)": -5.5156068000000005,
"LogP": 0.5291000000000008,
"Molecular Weight": 339.39900000000006,
"QED": 0.8264527683780686
} | C18H21N5O2 | ['[6*]C(N)=O', '[14*]c1ncccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C(N)=O', '[16*]c1ccccc1'] | [['[4*]C([8*])C(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)C1=C(C)NC2=C(C1c1ccc(F)c(Br)c1)S(=O)(=O)CCC2 | {
"ESOL (logS)": -5.800301200000002,
"LogP": 3.558200000000002,
"Molecular Weight": 414.29600000000016,
"QED": 0.8042009163105879
} | C17H17BrFNO3S | ['[15*]C1C(C(C)=O)=C(C)NC2=C1S(=O)(=O)CCC2', '[16*]c1ccc(F)c(Br)c1'] | [['[15*]C1C(C(C)=O)=C(C)NC2=C1S(=O)(=O)CCC2', '[16*]c1ccc(F)c(Br)c1', ['15', '16']]] |
CN[C@@H](Cn1c(=O)c(-c2ccc3c(c2)OCO3)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1 | {
"ESOL (logS)": -10.147061800000003,
"LogP": 4.001320000000003,
"Molecular Weight": 505.5210000000002,
"QED": 0.411136271646306
} | C28H25F2N3O4 | ['[5*]NC', '[4*][C@H]([8*])C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', '[16*]c1ccc2c(c1)OCO2', '[8*]C[8*]', '[16*]c1c(F)cccc1F', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])C[8*]', '[5*]NC', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[9*]n1c(C)c([16*])c(=O)... |
CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3cnc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -10.465560400000005,
"LogP": 4.872680000000004,
"Molecular Weight": 577.0600000000003,
"QED": 0.41222090250797033
} | C30H30ClFN6O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1cnc(C#N)cn1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cnc(C#N)cn1', ['5', '14']], ['[5*... |
Oc1ccc2oc(Cc3ccccc3)cc2c1CN1CCC(O)CC1 | {
"ESOL (logS)": -6.818114800000002,
"LogP": 3.685900000000002,
"Molecular Weight": 337.4190000000002,
"QED": 0.7623155487619084
} | C21H23NO3 | ['[14*]c1cc2c([16*])c(O)ccc2o1', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCC(O)CC1'] | [['[4*]C[8*]', '[5*]N1CCC(O)CC1', ['4', '5']], ['[8*]C[8*]', '[14*]c1cc2c([16*])c(O)ccc2o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[14*]c1cc2c([16*])c(O)ccc2o1', ['8', '16']]] |
CC(C)n1nccc1NC(=O)C1CCN(C(=O)C2CC2)CC1 | {
"ESOL (logS)": -5.649435800000001,
"LogP": 2.0511,
"Molecular Weight": 304.3940000000001,
"QED": 0.9254731902880345
} | C16H24N4O2 | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
Nc1cc(F)ccc1NC(=O)CCN1CCc2ccccc21 | {
"ESOL (logS)": -6.089459800000001,
"LogP": 2.7992000000000017,
"Molecular Weight": 299.349,
"QED": 0.8535431353477703
} | C17H18FN3O | ['[16*]c1ccc(F)cc1N', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1N', ['5', '16']]] |
CC(CO)(c1ccccc1Cl)N1CCOCC1 | {
"ESOL (logS)": -4.56583,
"LogP": 1.8797,
"Molecular Weight": 255.74499999999992,
"QED": 0.8953344483930998
} | C13H18ClNO2 | ['[4*]C([8*])(C)CO', '[16*]c1ccccc1Cl', '[5*]N1CCOCC1'] | [['[4*]C([8*])(C)CO', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C([8*])(C)CO', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCCCc1nc(CNc2cc(C#N)ccc2Cl)no1 | {
"ESOL (logS)": -7.9227842000000015,
"LogP": 3.549380000000002,
"Molecular Weight": 290.7540000000001,
"QED": 0.8803169032527425
} | C14H15ClN4O | ['[8*]CCCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl', ['5', '16']], ['[8*]CCCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=C(NCCC1=CCCC1)N1CCOCC1C1CC1 | {
"ESOL (logS)": -5.6946238000000005,
"LogP": 2.3072,
"Molecular Weight": 264.36899999999997,
"QED": 0.7916716486783214
} | C15H24N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC1=CCCC1', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[4*]CCC1=CCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CCN(C(=O)NC1CC[NH+](C2CC2)CC1)C1CCCC1 | {
"ESOL (logS)": -5.0779292,
"LogP": 1.1702000000000006,
"Molecular Weight": 280.436,
"QED": 0.7967866494648258
} | C16H30N3O+ | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', '[15*]C1CC1', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']], ['[5*][NH+]1CCC([15*])CC1', '[15*]C1CC1', ['5', '15']]] |
CN(C)CCNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1 | {
"ESOL (logS)": -14.840794000000002,
"LogP": 3.420200000000002,
"Molecular Weight": 616.1400000000002,
"QED": 0.3014987077513119
} | C29H34ClN5O6S | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1cccc(Cl)c1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]... |
Nc1cc(C(=O)OCC(=O)N2CCc3ccccc3C2)ccc1Cl | {
"ESOL (logS)": -5.546004600000002,
"LogP": 2.663900000000001,
"Molecular Weight": 344.7980000000001,
"QED": 0.6859832068940169
} | C18H17ClN2O3 | ['[16*]c1ccc(Cl)c(N)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', ['6', '16']]] |
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C(O)=N/C#N)n(C)n4)cc3)CS[C@H]12)c1csc(N)n1 | {
"ESOL (logS)": -10.714751200000002,
"LogP": -0.4001199999999951,
"Molecular Weight": 662.7139999999999,
"QED": 0.05974490435133622
} | C28H26N10O6S2 | ['[4*]CC', '[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[5*]N[5*]', '[7*]=CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', '[7*]=CC[n+]1ccc([16*])cc1', '[14*]c1cc(/C(O)=N/C#N)n(C)n1'] | [['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[7*]=CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', ['5', '15']], ['[7*]=CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', '[7*]=CC[n+]1ccc([16*])cc1', ['7', '7']], ['[14*]c1cc(/C(O)... |
CC1=C(C(=O)O)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1 | {
"ESOL (logS)": -4.1404622,
"LogP": 1.3073,
"Molecular Weight": 277.236,
"QED": 0.5676047169172668
} | C12H11N3O5 | ['[13*]C1NC(=O)NC(C)=C1C(=O)O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[13*]C1NC(=O)NC(C)=C1C(=O)O', '[16*]c1ccc([N+](=O)[O-])cc1', ['13', '16']]] |
CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cccc(Br)c21 | {
"ESOL (logS)": -13.439824600000005,
"LogP": 5.396900000000006,
"Molecular Weight": 515.4480000000002,
"QED": 0.3667945270058456
} | C26H31BrN2O4 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cc([16*])c2cccc(Br)c21', '[5*]N1CCC([15*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])c2cccc(Br)c21', [... |
Cn1c(=O)n(CCCOc2ccc(Cl)cc2)c2ccccc21 | {
"ESOL (logS)": -7.421460600000001,
"LogP": 3.462500000000002,
"Molecular Weight": 316.78800000000007,
"QED": 0.6758070628200852
} | C17H17ClN2O2 | ['[9*]n1c(=O)n(C)c2ccccc21', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCC[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']]] |
Cc1cs/c(=N\N=C\c2ccc(O)cc2)n1Cc1ccco1 | {
"ESOL (logS)": -6.258992000000001,
"LogP": 3.1397200000000014,
"Molecular Weight": 313.38200000000006,
"QED": 0.5938954039909137
} | C16H15N3O2S | ['[9*]n1c(C)cs/c1=N\\N=C\\c1ccc(O)cc1', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1c(C)cs/c1=N\\N=C\\c1ccc(O)cc1', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COC(=O)CCNC(=O)c1csc(-c2cccc(Cl)c2)n1 | {
"ESOL (logS)": -6.894223800000001,
"LogP": 2.756400000000001,
"Molecular Weight": 324.78900000000004,
"QED": 0.8586509865249117
} | C14H13ClN2O3S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CCN1CCN(CCOc2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -5.875974,
"LogP": 1.5745799999999999,
"Molecular Weight": 259.35300000000007,
"QED": 0.804535194381867
} | C15H21N3O | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1F | {
"ESOL (logS)": -5.325852200000001,
"LogP": 2.6636200000000008,
"Molecular Weight": 309.31800000000004,
"QED": 0.9464619339717327
} | C14H12FNO4S | ['[12*]S(=O)(=O)c1ccc(C)c(F)c1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(F)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']]] |
Brc1ccc(SCc2ccncc2)cc1 | {
"ESOL (logS)": -6.271110000000002,
"LogP": 4.136400000000003,
"Molecular Weight": 280.19,
"QED": 0.7837421702892764
} | C12H10BrNS | ['[16*]c1ccc(Br)cc1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(Br)cc1', ['11', '16']]] |
CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)c(C#N)ccc12 | {
"ESOL (logS)": -4.875133400000001,
"LogP": 2.01628,
"Molecular Weight": 334.3350000000001,
"QED": 0.5792102122432896
} | C18H14N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ccc(C#N)c(N)c2c1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccc(C#N)c(N)c2c1=O', ['6', '14']], ['[9*]n1nc([14*])c2ccc(C#N)c(N)c2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
CCc1nc(N)n(-c2ccc(C(F)(F)F)cn2)n1 | {
"ESOL (logS)": -3.6689488,
"LogP": 1.8256999999999999,
"Molecular Weight": 257.219,
"QED": 0.8905286975262839
} | C10H10F3N5 | ['[8*]CC', '[9*]n1nc([14*])nc1N', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[8*]CC', '[9*]n1nc([14*])nc1N', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1nc([14*])nc1N', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl.Cl | {
"ESOL (logS)": -13.881403200000005,
"LogP": 4.491500000000006,
"Molecular Weight": 569.9610000000002,
"QED": 0.3444707732405371
} | C27H35Cl3N4O3 | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC[C@@H]1[13*]', '[8*]C[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', 'Cl', 'Cl'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC[C@@H]1[13*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[9*]n1nc... |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O | {
"ESOL (logS)": -27.027327200000016,
"LogP": -4.1670999999999845,
"Molecular Weight": 1706.8710000000015,
"QED": 0.03300976136606546
} | C78H115N17O26 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CCC(=O)NCCCC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]CCC(=O)O', '[8*][C@@H](C)CC'... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCCCN)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CCC(=O)NCCCC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*]... |
C#CCN1C(=O)C(Cc2cccc(C)c2C)Oc2ccc(O)cc21 | {
"ESOL (logS)": -5.665263400000001,
"LogP": 2.9789400000000015,
"Molecular Weight": 321.37600000000003,
"QED": 0.884339716837218
} | C20H19NO3 | ['[13*]C1Oc2ccc(O)cc2N(CC#C)C1=O', '[8*]C[8*]', '[16*]c1cccc(C)c1C'] | [['[8*]C[8*]', '[13*]C1Oc2ccc(O)cc2N(CC#C)C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc(C)c1C', ['8', '16']]] |
CC(C)Cc1c(CO)nnn1-c1ccc(Br)cc1 | {
"ESOL (logS)": -6.107187000000001,
"LogP": 2.720600000000001,
"Molecular Weight": 310.195,
"QED": 0.9444775323715816
} | C13H16BrN3O | ['[8*]CC(C)C', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccc(Br)cc1'] | [['[8*]CC(C)C', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(Br)cc1', ['9', '16']]] |
C=CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2 | {
"ESOL (logS)": -4.969938000000001,
"LogP": 0.9862,
"Molecular Weight": 292.36000000000007,
"QED": 0.8415042911277026
} | C14H16N2O3S | ['[4*]CC=C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2', ['5', '12']]] |
Cc1cc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)no1 | {
"ESOL (logS)": -5.4755080000000005,
"LogP": 2.8614200000000016,
"Molecular Weight": 313.35699999999997,
"QED": 0.9451191681070783
} | C17H19N3O3 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Nc1[nH]nc2ccc(CN3C(=O)N(Cc4ccc5n[nH]c(N)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12 | {
"ESOL (logS)": -12.657957400000004,
"LogP": 5.015000000000004,
"Molecular Weight": 600.7270000000003,
"QED": 0.15718852436289774
} | C35H36N8O2 | ['[16*]c1ccc2n[nH]c(N)c2c1', '[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])C(O)[C@H]1[13*]', '[8*]C[8*]', '[16*]c1ccc2n[nH]c(N)c2c1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])C(O)[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])C(O)[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])C(O)[C@H]1[13*]', ['8', '13']], ['[8*]CC[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])C(O)[C@H]1[13*]', ['8', '13']], ['... |
O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1Cl | {
"ESOL (logS)": -7.931499800000003,
"LogP": 3.601300000000002,
"Molecular Weight": 416.88400000000024,
"QED": 0.666327204593191
} | C21H22ClFN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[9*]n1c(O)nc2ccccc21', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']], ['[9*]n1c(O)nc2ccccc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
Cc1nn(C)c(C)c1CNC(=O)CC1(n2cccc2)CCCCC1 | {
"ESOL (logS)": -7.265186200000002,
"LogP": 3.204340000000001,
"Molecular Weight": 328.4600000000002,
"QED": 0.9161380400818321
} | C19H28N4O | ['[16*]c1c(C)nn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1([15*])CCCCC1', '[9*]n1cccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[9*]n1cccc1', '[15*]C1([15*])CCCCC1', ['9', '15']]] |
CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2)C(=O)C1 | {
"ESOL (logS)": -6.660108400000002,
"LogP": 4.251400000000003,
"Molecular Weight": 384.4720000000001,
"QED": 0.760239291557842
} | C23H28O5 | ['[15*]C1C(=O)CC(C)(C)CC1=O', '[8*]C([8*])C1=C(O)CC(C)(C)CC1=O', '[16*]c1cccc(O)c1'] | [['[8*]C([8*])C1=C(O)CC(C)(C)CC1=O', '[15*]C1C(=O)CC(C)(C)CC1=O', ['8', '15']], ['[8*]C([8*])C1=C(O)CC(C)(C)CC1=O', '[16*]c1cccc(O)c1', ['8', '16']]] |
CC(C)(C)NC(=O)CNC(=O)CCc1cccc(Br)c1 | {
"ESOL (logS)": -6.911681799999999,
"LogP": 2.4125999999999994,
"Molecular Weight": 341.24899999999997,
"QED": 0.8641640023463432
} | C15H21BrN2O2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
O=C(Cn1cncn1)Nc1cccc(C(=O)OCc2ccccc2)c1 | {
"ESOL (logS)": -7.3358702000000005,
"LogP": 2.2738000000000005,
"Molecular Weight": 336.351,
"QED": 0.6979789740945023
} | C18H16N4O3 | ['[1*]C(=O)C[8*]', '[9*]n1cncn1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8'... |
Brc1cccc2[nH]nc(-c3cnco3)c12 | {
"ESOL (logS)": -3.8309604000000004,
"LogP": 2.9804000000000004,
"Molecular Weight": 264.082,
"QED": 0.7346022470919984
} | C10H6BrN3O | ['[14*]c1n[nH]c2cccc(Br)c12', '[14*]c1cnco1'] | [['[14*]c1n[nH]c2cccc(Br)c12', '[14*]c1cnco1', ['14', '14']]] |
Cc1cc(F)ccc1CN(C)Cc1nc2ccccc2n1C | {
"ESOL (logS)": -6.747014000000002,
"LogP": 3.652820000000003,
"Molecular Weight": 297.377,
"QED": 0.732667510777796
} | C18H20FN3 | ['[16*]c1ccc(F)cc1C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccc2n1C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1C', ['8', '16']]] |
CC1CN(C)c2ccccc2CN1C(=O)c1cc[nH]n1 | {
"ESOL (logS)": -3.1830352,
"LogP": 1.8903999999999999,
"Molecular Weight": 270.33599999999996,
"QED": 0.8606544742159088
} | C15H18N4O | ['[5*]N1Cc2ccccc2N(C)CC1C', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N1Cc2ccccc2N(C)CC1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
CCN(CC)CCCNC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -8.573211800000001,
"LogP": 2.6293000000000006,
"Molecular Weight": 380.44400000000013,
"QED": 0.6155444748615869
} | C22H24N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1O)C(=O)c1ccccc1C2=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1O)C(=O)c1ccccc1C2=O', ['6', '16']]] |
Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3-c3ccccc3)ncc1CC2 | {
"ESOL (logS)": -6.925690800000003,
"LogP": 3.4852000000000025,
"Molecular Weight": 396.4540000000002,
"QED": 0.5501797413624054
} | C23H20N6O | ['[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)CC2', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)CC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)CC2', ['6', '14']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CCOC(=O)C1CCN(C(=O)c2ccn(C)n2)CC1 | {
"ESOL (logS)": -3.9012425999999993,
"LogP": 0.8353999999999997,
"Molecular Weight": 265.313,
"QED": 0.7595101684461212
} | C13H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccn(C)n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccn(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C | {
"ESOL (logS)": -22.863239600000004,
"LogP": 7.30932000000001,
"Molecular Weight": 992.6399999999998,
"QED": 0.05568595102543817
} | C53H62ClN7O8S | ['[1*]C(C)=O', '[5*]N[C@@H]1C[C@H](C)N([5*])c2ccc([16*])cc21', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@H](O)C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc... | [['[1*]C(C)=O', '[5*]N[C@@H]1C[C@H](C)N([5*])c2ccc([16*])cc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@H](O)C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3'... |
C=C1CCC2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1 | {
"ESOL (logS)": -11.167348800000006,
"LogP": 6.5749000000000075,
"Molecular Weight": 506.6390000000003,
"QED": 0.25030167051895214
} | C31H38O6 | ['[15*][C@H]1C(=C)CCC2[C@]1(C)CCC[C@@]2([15*])C', '[1*]C([6*])=O', '[3*]OC', '[8*]CC[8*]', '[16*]c1ccc2c([16*])ccc([16*])c2c1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])ccc([16*])c2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])ccc([16*])c2c1', ['3', '16']], ['[1*]C([6*])=O', '[15*][C@H]1C(=C)CCC2[C@]1(C)CCC[C@@]2([15*])C',... |
CN(C)CCSc1nc2ccccc2cc1-c1ccc(C#N)cc1 | {
"ESOL (logS)": -8.132575400000004,
"LogP": 4.427180000000004,
"Molecular Weight": 333.4600000000001,
"QED": 0.6477685442703035
} | C20H19N3S | ['[5*]N(C)C', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2cc1[16*]', '[16*]c1ccc(C#N)cc1'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2cc1[16*]', ['11', '14']], ['[14*]c1nc2ccccc2cc1[16*]', '[16*]c1ccc(C#N)cc1', ['16', '16']]] |
CCn1nc(C)cc1C(=O)NCC(=O)Nc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.998305800000001,
"LogP": 1.3511199999999994,
"Molecular Weight": 344.37100000000015,
"QED": 0.8537767315928785
} | C17H20N4O4 | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
COC(=O)CN1CCN(c2cccc(OC)c2)CC1 | {
"ESOL (logS)": -4.732640999999999,
"LogP": 0.9901999999999995,
"Molecular Weight": 264.32500000000005,
"QED": 0.7586807724715655
} | C14H20N2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Cc1ccc(S(=O)(=O)NCCNC(=O)c2sccc2C)cc1 | {
"ESOL (logS)": -7.288556,
"LogP": 2.0732399999999997,
"Molecular Weight": 338.45400000000006,
"QED": 0.7919275161810525
} | C15H18N2O3S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']]] |
CN1C(=O)C[C@](CC(=O)N2CCC[C@@H]2c2nccs2)(c2ccc(-c3ccccc3)cc2)C1=O | {
"ESOL (logS)": -8.699292200000002,
"LogP": 4.190400000000003,
"Molecular Weight": 459.57100000000014,
"QED": 0.5366558496580388
} | C26H25N3O3S | ['[15*]C1([15*])CC(=O)N(C)C1=O', '[1*]C(=O)C[8*]', '[5*]N1CCC[C@@H]1[13*]', '[14*]c1nccs1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[15*]C1([15*])CC(=O)N(C)C1=O', ['8', '15']], ['[5*]N1CCC[C@@H]1[13*]', '[14*]c1nccs1', ['13', '14']], ['[15*]C1([15*])CC(=O)N(C)C1=O', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)c1ccc(S(=O)(=O)N2CCC(CCCC(=O)NO)CC2)cc1 | {
"ESOL (logS)": -8.7271258,
"LogP": 2.886400000000001,
"Molecular Weight": 368.499,
"QED": 0.572213510222045
} | C18H28N2O4S | ['[8*]C(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC([15*])CC1', '[8*]CCCC(=O)NO'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]CCCC(=O)NO', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CSCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)NCCCCC(NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O | {
"ESOL (logS)": -31.209067199999986,
"LogP": -2.141000000000015,
"Molecular Weight": 920.3059999999992,
"QED": 0.02927788557490552
} | C40H81N13O7S2 | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCCCN', '[5*]N[5*]', '[4*]CCCCC([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCCCN'] | [['[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCCCN', '[5*]N[5*... |
CCN1CCC[C@@H]1CNC(=O)Oc1ccc(Br)cc1 | {
"ESOL (logS)": -6.468510400000001,
"LogP": 3.0218000000000016,
"Molecular Weight": 327.222,
"QED": 0.9242281717505839
} | C14H19BrN2O2 | ['[4*]CC', '[5*]N1CCC[C@@H]1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[4*]CC', '[5*]N1CCC[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['8', '13']]] |
CC(CCc1ccccc1)NC(=O)Nc1cccnc1 | {
"ESOL (logS)": -6.977329600000001,
"LogP": 3.224400000000001,
"Molecular Weight": 269.348,
"QED": 0.8752588548876079
} | C16H19N3O | ['[4*]C(C)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[4*]C(C)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCCC(=O)O)c1ccccc1 | {
"ESOL (logS)": -16.004992000000005,
"LogP": 5.248600000000004,
"Molecular Weight": 628.7700000000006,
"QED": 0.17461647813101971
} | C36H44N4O6 | ['[1*]C(=O)[C@@]([4*])(C)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2', '[5*]N[5*]', '[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)CCCC(=O)O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@]([4*])(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2', ['3', '15']], ['[1*]C(=O)[C@@]([4*])(C)C[8*]', '[5*]N[5*]', ['4'... |
O=C1CC(CNC(=O)CCc2ccc(-c3cccs3)o2)=NC=N1 | {
"ESOL (logS)": -7.4737572,
"LogP": 2.4565,
"Molecular Weight": 329.38100000000003,
"QED": 0.8832634720170209
} | C16H15N3O3S | ['[4*]CC1=NC=NC(=O)C1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])o1', '[14*]c1cccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC1=NC=NC(=O)C1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[14*]c1cccs1', ['14', '14']]] |
CC(C)CC1C(=O)N=C(N)N1c1nc(NC(=N)N)nc(Nc2ccc(Nc3nc(NC(=N)N)nc(N4C(N)=NC(=O)C4CC(C)C)n3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -13.402801000000004,
"LogP": 1.5731400000000055,
"Molecular Weight": 914.7940000000002,
"QED": 0.06966421423341781
} | C32H40F6N20O6 | ['[8*]CC(C)C', '[5*]N1C(N)=NC(=O)C1[13*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]NC(=N)N', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]NC(=N)N', '[5*]N1C(N)=NC(=O)C1[13*]', '[8*]CC(C)C', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[5*]N1C(N)=NC(=O)C1[13*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]NC(=N)N', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]NC(=N)N', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*... |
CN(Cc1cccc(C#N)c1)C(=O)NCCc1cn2ccccc2n1 | {
"ESOL (logS)": -6.9087994,
"LogP": 2.5900800000000004,
"Molecular Weight": 333.395,
"QED": 0.7797723784917511
} | C19H19N5O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cn2ccccc2n1'] | [['[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
COc1ccc(-c2nc(C(=O)NC3CC3)cs2)c(Cl)c1 | {
"ESOL (logS)": -6.504007000000001,
"LogP": 3.364300000000002,
"Molecular Weight": 308.78999999999996,
"QED": 0.9419212046707306
} | C14H13ClN2O2S | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']]] |
COc1ccc(C)cc1NC(=O)c1cn(C)nc1OC | {
"ESOL (logS)": -5.3696622000000005,
"LogP": 1.99802,
"Molecular Weight": 275.308,
"QED": 0.9264766344998114
} | C14H17N3O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nn(C)cc1[16*]', ['3', '14']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']]] |
CS(=O)(=O)c1nnc(NC(=O)CCc2cccs2)[nH]1 | {
"ESOL (logS)": -5.404093,
"LogP": 0.8409999999999997,
"Molecular Weight": 300.365,
"QED": 0.8510574153583417
} | C10H12N4O3S2 | ['[14*]c1nnc(S(C)(=O)=O)[nH]1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(S(C)(=O)=O)[nH]1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)c(F)cc5F)C4)C[C@@H]3C(=O)O)c2c1 | {
"ESOL (logS)": -12.004356200000005,
"LogP": 5.443200000000005,
"Molecular Weight": 528.5710000000003,
"QED": 0.37897146192608244
} | C29H31F3N2O4 | ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', '[8*]CC[C@@H]([8*])O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[15*]C1CC([15*])C1', '[16*]c1cc(F)c(F)cc1F', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[15*]C1CC([15*])C1', ['5', '15']], ['[6*]C(=O)O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['6', '15']], ['[8*]CC[C@@H]([8*])O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['8', '15']], ['[8*]CC[C@@H]([8*])O', '[16*]c1ccc2nccc... |
C#CCN1CCN(CC(=O)Nc2ccc(C)cc2Cl)CC1 | {
"ESOL (logS)": -5.5897794,
"LogP": 1.8377199999999998,
"Molecular Weight": 305.8090000000001,
"QED": 0.862319843901598
} | C16H20ClN3O | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Cl', ['5', '16']]] |
CC1(OC(=O)c2ccccc2)COC2=C(Cl)C(=O)C(=O)c3cccc1c32 | {
"ESOL (logS)": -5.457320400000002,
"LogP": 3.461800000000002,
"Molecular Weight": 368.7720000000001,
"QED": 0.5994073181072349
} | C20H13ClO5 | ['[4*]C1(C)COC2=C(Cl)C(=O)C(=O)c3cccc1c32', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C1(C)COC2=C(Cl)C(=O)C(=O)c3cccc1c32', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
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