smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1c(=O)c(S(=O)(=O)c2ccc(Cl)cc2)cc2cnc(Nc3cnc4[nH]ccc4c3)nc21 | {
"ESOL (logS)": -7.198640000000002,
"LogP": 3.4346000000000014,
"Molecular Weight": 466.91000000000014,
"QED": 0.4155853430309482
} | C21H15ClN6O3S | ['[14*]c1ncc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)n(C)c2n1', '[5*]N[5*]', '[16*]c1cnc2[nH]ccc2c1'] | [['[5*]N[5*]', '[14*]c1ncc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)n(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cnc2[nH]ccc2c1', ['5', '16']]] |
CCCC[NH+]1CCC(NC(=O)N[C@H]2CCCn3c(C)nnc32)CC1 | {
"ESOL (logS)": -5.515803800000002,
"LogP": 0.568020000000002,
"Molecular Weight": 335.4760000000001,
"QED": 0.7361843745765336
} | C17H31N6O+ | ['[4*]CCCC', '[5*][NH+]1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[C@H]1CCCn2c(C)nnc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[C@H]1CCCn2c(C)nnc21', ['1', '5']], ['[4*]CCCC', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']]] |
C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1 | {
"ESOL (logS)": -2.5093518,
"LogP": 2.1064999999999996,
"Molecular Weight": 280.36400000000003,
"QED": 0.526612686540946
} | C16H24O4 | ['C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1'] | [] |
COc1ccc(F)cc1NC(=O)NCCC(=O)NC1CCCCC1 | {
"ESOL (logS)": -7.736573000000002,
"LogP": 2.7948000000000013,
"Molecular Weight": 337.3950000000002,
"QED": 0.7466621920291576
} | C17H24FN3O3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5',... |
O=C(COc1cccc2ccc(=O)[nH]c12)NCc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.147569400000002,
"LogP": 2.8767000000000014,
"Molecular Weight": 342.78200000000004,
"QED": 0.7486154092920092
} | C18H15ClN2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2ccc(=O)[nH]c12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccc(=O)[nH]c12', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1ccc(OC)cc1C | {
"ESOL (logS)": -11.741714400000005,
"LogP": 6.712820000000007,
"Molecular Weight": 444.6190000000002,
"QED": 0.40541571875265003
} | C29H36N2O2 | ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', '[8*]CC', '[5*]N(C)C1CCCc2nc([14*])cc([16*])c21', '[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[3*]OC'] | [['[3*]OC', '[5*]N(C)C1CCCc2nc([14*])cc([16*])c21', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N(C)C1CCCc2nc([14*])cc([16*])c21', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[5*]N(C)C1... |
CC(C)c1nn(C)c(Cl)c1CNCC(O)c1cccc(F)c1.Cl | {
"ESOL (logS)": -8.3861412,
"LogP": 3.5810000000000026,
"Molecular Weight": 362.276,
"QED": 0.8259765451394977
} | C16H22Cl2FN3O | ['[8*]C(C)C', '[14*]c1nn(C)c(Cl)c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc(F)c1', 'Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1nn(C)c(Cl)c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1nn(C)c(Cl)c1[16*]', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1cccc(F)c1', ['8', '16']]] |
CN1c2ccc(NS(=O)(=O)Cc3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C | {
"ESOL (logS)": -12.579654200000004,
"LogP": 7.926100000000007,
"Molecular Weight": 607.7760000000001,
"QED": 0.2319667676810477
} | C36H37N3O4S | ['[16*]c1ccc(C2=Nc3cc([16*])ccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C2=Nc3cc([16*])ccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(C2=Nc3cc([16*])ccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1', ['6', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccnc1NCCNC(=O)[C@H]1CNC[C@@H](C(=O)N2CCCC2)C1 | {
"ESOL (logS)": -6.463457400000001,
"LogP": 0.7662200000000006,
"Molecular Weight": 359.4740000000003,
"QED": 0.65328085627121
} | C19H29N5O2 | ['[14*]c1ncccc1C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CNC[C@H]([15*])C1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@@H]1CNC[C@H]([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CNC[C... |
Cc1sc2cc1C1=C(CCC1)c1cc(sc1C)C(=O)[C@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC2=O | {
"ESOL (logS)": -18.887817000000005,
"LogP": 5.735540000000012,
"Molecular Weight": 1280.7139999999997,
"QED": 0.11437207867384351
} | C67H97N11O10S2 | ['[13*][C@@H]1NC(=O)c2cc(c(C)s2)C2=C(CCC2)c2cc(sc2C)C(=O)[C@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]C(C)C', '[8*]CCCN', '[8*]C(C)C', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)C', '[8*]CCCN', '[8*]C(C)C'] | [['[8*]C(C)C', '[13*][C@@H]1NC(=O)c2cc(c(C)s2)C2=C(CCC2)c2cc(sc2C)C(=O)[C@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]CCCN', '[13*][C@@H]1NC(=O)c2cc(c(C)s2)C2=C(CCC2)c2cc(sc2C)C(=O)[C@H]2CCCN2C(=O)... |
CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2cc(O)ccc2n1Cc1ccccc1 | {
"ESOL (logS)": -10.251697200000004,
"LogP": 5.726800000000006,
"Molecular Weight": 434.4860000000001,
"QED": 0.4074112641605844
} | C26H24F2N2O2 | ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c2cc(O)ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c2cc(O)ccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c2cc(O)ccc21', ['8', '9']], ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c2cc(O)ccc21', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1... |
O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1nc2ccccc2s1 | {
"ESOL (logS)": -5.393351200000001,
"LogP": 2.7140000000000004,
"Molecular Weight": 336.3760000000001,
"QED": 0.6020028082236751
} | C17H12N4O2S | ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12', ['8', '14']]] |
CCCCC[C@@H]1OO[C@H](CC(=O)OCC)[C@@H]2O[C@H]12 | {
"ESOL (logS)": -7.542915799999999,
"LogP": 1.9863,
"Molecular Weight": 258.31399999999996,
"QED": 0.30235194302370744
} | C13H22O5 | ['[8*]CCCCC', '[13*][C@@H]1OO[C@H]([13*])[C@@H]2O[C@@H]21', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[8*]CCCCC', '[13*][C@@H]1OO[C@H]([13*])[C@@H]2O[C@@H]21', ['8', '13']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1OO[C@H]([13*])[C@@H]2O[C@@H]21', ['8', '13']]] |
COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)CCc3cc(OC)no3)CC2)cc1 | {
"ESOL (logS)": -10.796337600000005,
"LogP": 3.971700000000003,
"Molecular Weight": 504.5430000000004,
"QED": 0.3838594141778932
} | C27H28N4O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1cc([14*])on1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([14*])on1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[1*]C... |
COc1cc([C@@H]2NC(=O)c3oc4c(C)c(C)ccc4c(=O)c32)ccc1O | {
"ESOL (logS)": -4.899228800000001,
"LogP": 2.956840000000002,
"Molecular Weight": 351.3580000000001,
"QED": 0.7409385281239653
} | C20H17NO5 | ['[3*]OC', '[16*]c1cc([C@@H]2NC(=O)c3oc4c(C)c(C)ccc4c(=O)c32)ccc1O'] | [['[3*]OC', '[16*]c1cc([C@@H]2NC(=O)c3oc4c(C)c(C)ccc4c(=O)c32)ccc1O', ['3', '16']]] |
COC(=O)CCC(C)N1CCc2[nH]nc(-c3ccccc3F)c2C1 | {
"ESOL (logS)": -7.1014522000000015,
"LogP": 2.9156000000000013,
"Molecular Weight": 331.3910000000001,
"QED": 0.8560472957194654
} | C18H22FN3O2 | ['[3*]OC', '[1*]C(=O)CCC([4*])C', '[5*]N1CCc2[nH]nc([14*])c2C1', '[16*]c1ccccc1F'] | [['[1*]C(=O)CCC([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([4*])C', '[5*]N1CCc2[nH]nc([14*])c2C1', ['4', '5']], ['[5*]N1CCc2[nH]nc([14*])c2C1', '[16*]c1ccccc1F', ['14', '16']]] |
CCC(=O)N1CCCN(C(=O)Nc2ccc(F)cc2Cl)CC1 | {
"ESOL (logS)": -5.0161184000000025,
"LogP": 2.955300000000002,
"Molecular Weight": 327.78700000000015,
"QED": 0.9076248772000024
} | C15H19ClFN3O2 | ['[1*]C(=O)CC', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C(=O)CC', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1Cl', ['5', '16']]] |
O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(F)cc1 | {
"ESOL (logS)": -6.062704000000001,
"LogP": 2.2837000000000005,
"Molecular Weight": 347.4150000000001,
"QED": 0.9232121420140761
} | C17H18FN3O2S | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CCC(CO)NC(=O)Nc1cccc(C(C)=O)c1 | {
"ESOL (logS)": -5.8182556000000005,
"LogP": 1.7816,
"Molecular Weight": 250.298,
"QED": 0.696918638045055
} | C13H18N2O3 | ['[4*]C(CC)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccccc1NC(=O)NNc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 | {
"ESOL (logS)": -8.513525000000001,
"LogP": 5.429600000000002,
"Molecular Weight": 444.3350000000001,
"QED": 0.3706929680549456
} | C19H14F6N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)NNc1cc([14*])nc2c([16*])cccc12', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)NNc1cc([14*])nc2c([16*])cccc12', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[1*]C(=O)NNc1cc([14*])nc2c([16*])cccc12', ['8', '14']], ['[8*]C(F)(F)F', '[1*]C(=O)NNc1cc([14*])nc2c([16*])cccc12', ['8', '16']]] |
O=C(Cn1c(=O)oc2ccc(C(=O)c3ccccc3Cl)cc21)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -9.216303400000003,
"LogP": 4.270000000000003,
"Molecular Weight": 436.80700000000013,
"QED": 0.2532247763518413
} | C22H13ClN2O6 | ['[6*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccc([16*])cc21', '[6*]C([6*])=O', '[16*]c1ccccc1Cl', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1c(=O)oc2ccc([16*])cc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccc([16*])cc21', ['8', '9']]] |
Cc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(C4CCN(C(C)C)CC4)cc23)c1 | {
"ESOL (logS)": -9.772055400000006,
"LogP": 6.315960000000006,
"Molecular Weight": 416.6130000000002,
"QED": 0.5285661690386327
} | C27H36N4 | ['[16*]c1cccc(C)c1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[14*]c1nc(C)nc2cc(C)c([16*])cc12', '[5*]N1CCC([15*])CC1', '[4*]C(C)C'] | [['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc2cc(C)c([16*])cc12', ['5', '14']], ['[4*][C@@H]([8*])C', '[16*]c1cccc(C)c1', ['8', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc(C)nc2cc(C)c([16*])cc12', ['15', '16']]] |
O=C(CCCc1ccccc1)N1CC(c2nc(-c3cccnc3)no2)C1 | {
"ESOL (logS)": -8.0507062,
"LogP": 3.080300000000001,
"Molecular Weight": 348.40600000000006,
"QED": 0.6844127693906937
} | C20H20N4O2 | ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', '[5*]N1CC([15*])C1', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CCCS(=O)(=O)NCC1CCN(c2ccc(F)cc2)C1 | {
"ESOL (logS)": -7.1267558,
"LogP": 1.9813999999999998,
"Molecular Weight": 300.399,
"QED": 0.8737701705871723
} | C14H21FN2O2S | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N1CCC([15*])C1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']]] |
COc1cccc(-c2nc(C3CCOC3)no2)c1F | {
"ESOL (logS)": -4.8729531999999995,
"LogP": 2.3882000000000003,
"Molecular Weight": 264.256,
"QED": 0.8515066551961986
} | C13H13FN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[14*]c1noc([14*])n1', '[15*]C1CCOC1'] | [['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[14*]c1noc([14*])n1', '[15*]C1CCOC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1F', ['14', '16']]] |
COc1cc(F)c(-c2ccc(-n3cc(NC(N)=O)c(C(N)=O)n3)cc2C)c(F)c1 | {
"ESOL (logS)": -7.216645200000002,
"LogP": 2.7240200000000003,
"Molecular Weight": 401.37300000000016,
"QED": 0.60769489115417
} | C19H17F2N5O3 | ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', '[16*]c1ccc([16*])c(C)c1', '[9*]n1cc([16*])c([14*])n1', '[5*]N[5*]', '[1*]C(N)=O', '[6*]C(N)=O'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '14']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc([16*])c(C)c1', ['9', '16']], ['[16*]c1cc(F)c([16*])c(F)c1', '[16*]... |
C[C@@H](NC(=O)Nc1cc2[nH]nc(NCC3CCCCO3)c2cn1)c1ccccc1 | {
"ESOL (logS)": -8.5393778,
"LogP": 3.8216000000000028,
"Molecular Weight": 394.4790000000001,
"QED": 0.5087758090644846
} | C21H26N6O2 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCCO1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[4*]C[8*]', '[13*]C1C... |
Cc1cc(=O)oc2cc(OCCOc3ccc(C(N)=O)cc3)ccc12 | {
"ESOL (logS)": -7.662567,
"LogP": 2.6581200000000003,
"Molecular Weight": 339.34700000000004,
"QED": 0.5504874538257758
} | C19H17NO5 | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCSc1nc(NCCc2cccs2)c2nc(Nc3ccccc3)sc2n1 | {
"ESOL (logS)": -12.301571800000003,
"LogP": 6.048100000000004,
"Molecular Weight": 427.6240000000001,
"QED": 0.250440127379307
} | C20H21N5S3 | ['[4*]CCC', '[11*]S[11*]', '[14*]c1nc([14*])c2nc([14*])sc2n1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc([14*])c2nc([14*])sc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2nc([14*])sc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[1... |
CCC(C(=O)NCc1ccccc1)n1ncn2c(cc3occc32)c1=O | {
"ESOL (logS)": -6.831454600000002,
"LogP": 2.5097000000000005,
"Molecular Weight": 350.37800000000016,
"QED": 0.5995443749179064
} | C19H18N4O3 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[9*]n1ncn2c(cc3occc32)c1=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])CC', '[9*]n1ncn2c(cc3occc32)c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Fc1ccc(-c2ccc3cc(Cn4ccnc4)ccc3c2)cc1 | {
"ESOL (logS)": -6.883723400000003,
"LogP": 4.890700000000003,
"Molecular Weight": 302.35200000000003,
"QED": 0.5265987483812979
} | C20H15FN2 | ['[16*]c1ccc(F)cc1', '[16*]c1ccc2cc([16*])ccc2c1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2cc([16*])ccc2c1', ['8', '16']], ['[16*]c1ccc(F)cc1', '[16*]c1ccc2cc([16*])ccc2c1', ['16', '16']]] |
CC(C)NC(=O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -6.868505599999999,
"LogP": 1.3881,
"Molecular Weight": 340.323,
"QED": 0.8195359653987975
} | C12H15F3N2O4S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(O)c3)cc12 | {
"ESOL (logS)": -6.506964600000002,
"LogP": 4.353320000000003,
"Molecular Weight": 349.415,
"QED": 0.5775983877823712
} | C19H15N3O2S | ['[9*]n1nc(C)c2cc([14*])sc21', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', ['6', '14']], ['[9*]n1nc(C)c2cc([14*])sc21', '[16*]c1ccccc1', ['9', '16']]] |
c1ccc(-n2ncc3c2CCCC3NCc2ccc3nonc3c2)nc1 | {
"ESOL (logS)": -6.291183800000001,
"LogP": 2.970700000000001,
"Molecular Weight": 346.394,
"QED": 0.6116961850545142
} | C19H18N6O | ['[14*]c1ccccn1', '[5*]NC1CCCc2c1cnn2[9*]', '[4*]C[8*]', '[16*]c1ccc2nonc2c1'] | [['[4*]C[8*]', '[5*]NC1CCCc2c1cnn2[9*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2nonc2c1', ['8', '16']], ['[5*]NC1CCCc2c1cnn2[9*]', '[14*]c1ccccn1', ['9', '14']]] |
C[C@@H](Nc1c(Nc2ccnc(Nc3ccc4c(c3)Cc3ccccc3-4)n2)c(=O)c1=O)C(C)(C)C | {
"ESOL (logS)": -9.567810200000004,
"LogP": 4.977500000000004,
"Molecular Weight": 453.5460000000002,
"QED": 0.312183368580188
} | C27H27N5O2 | ['[4*][C@H](C)C(C)(C)C', '[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1ccccc1-2'] | [['[4*][C@H](C)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1ccccc1-2', ['5', '... |
CCn1ccnc1Cn1ccc(-c2cccc(-c3ccncc3C)c2)n1 | {
"ESOL (logS)": -7.975979400000003,
"LogP": 4.185220000000003,
"Molecular Weight": 343.4340000000001,
"QED": 0.5459181820138188
} | C21H21N5 | ['[8*]CC', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[9*]n1ccc([14*])n1', '[16*]c1cccc([16*])c1', '[16*]c1ccncc1C'] | [['[8*]CC', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccncc1C', ['16', '16']]] |
COc1cc(C(=O)N(CC(F)(F)F)C2CCC2)ccc1Cl | {
"ESOL (logS)": -7.123229200000003,
"LogP": 3.9056000000000033,
"Molecular Weight": 321.726,
"QED": 0.8413012861799412
} | C14H15ClF3NO2 | ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
CC1CN1C1=CC(=O)c2c(cc(C(=O)NCCN3CCCCC3)n2C)C1=O | {
"ESOL (logS)": -6.135722600000001,
"LogP": 1.2077999999999995,
"Molecular Weight": 370.4530000000002,
"QED": 0.7888688387589472
} | C20H26N4O3 | ['[14*]c1cc2c(n1C)C(=O)C=C(N1CC1C)C2=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(n1C)C(=O)C=C(N1CC1C)C2=O', ['6', '14']]] |
CCN(CC)C(=O)N1CCC(C(=O)Nc2nccs2)CC1 | {
"ESOL (logS)": -5.815524600000001,
"LogP": 2.2554,
"Molecular Weight": 310.42300000000006,
"QED": 0.9273980677390465
} | C14H22N4O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[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']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ... |
COCc1ccccc1C(=O)OCC1CCCN1c1ccc(C)nn1 | {
"ESOL (logS)": -7.7377968,
"LogP": 2.757220000000001,
"Molecular Weight": 341.411,
"QED": 0.7529507489427701
} | C19H23N3O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[14*]c1ccc(C)nn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCCC1[13*]', '[14*]c1ccc(C)nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8',... |
CCn1ncc2[nH]c(-c3ccc(F)cc3OC)nc21 | {
"ESOL (logS)": -4.9779064,
"LogP": 2.5940000000000003,
"Molecular Weight": 260.272,
"QED": 0.7871113041914704
} | C13H13FN4O | ['[8*]CC', '[9*]n1ncc2[nH]c([14*])nc21', '[16*]c1ccc(F)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[8*]CC', '[9*]n1ncc2[nH]c([14*])nc21', ['8', '9']], ['[9*]n1ncc2[nH]c([14*])nc21', '[16*]c1ccc(F)cc1[16*]', ['14', '16']]] |
O=C1N(CCCCCCCOc2ccc(Br)cc2)CCN1c1ccncc1 | {
"ESOL (logS)": -12.945472400000003,
"LogP": 5.115600000000005,
"Molecular Weight": 432.36200000000014,
"QED": 0.4901386292185574
} | C21H26BrN3O2 | ['[10*]N1CCN([10*])C1=O', '[4*]CCCCCCC[8*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]CCCCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[4*]CCCCCCC[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccncc1', ['10', '16']]] |
O=C(Cc1noc(CCSc2ccc(F)cc2)n1)NC1CCCC1 | {
"ESOL (logS)": -8.771696200000001,
"LogP": 3.144800000000002,
"Molecular Weight": 349.43100000000015,
"QED": 0.7779213551984326
} | C17H20FN3O2S | ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', '[4*]CC[8*]', '[11*]S[11*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1', ['11', '16']]] |
COCCOC[C@H](CC1CC1)NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 | {
"ESOL (logS)": -13.5418546,
"LogP": 2.887200000000001,
"Molecular Weight": 439.50300000000027,
"QED": 0.47676144858079955
} | C22H31F2N3O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[C@@H]([4*])C[8*]', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', '[5*]N1CC(F)(F)C1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4'... |
Cn1c(=O)c(C(=O)CCl)c(N)n(CC2CC2)c1=O | {
"ESOL (logS)": -3.997805799999999,
"LogP": -0.03930000000000011,
"Molecular Weight": 271.70399999999995,
"QED": 0.614883302555508
} | C11H14ClN3O3 | ['[9*]n1c(N)c([16*])c(=O)n(C)c1=O', '[6*]C(=O)CCl', '[8*]C[8*]', '[15*]C1CC1'] | [['[6*]C(=O)CCl', '[9*]n1c(N)c([16*])c(=O)n(C)c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(N)c([16*])c(=O)n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
NC(=O)C1CN(Cc2ccc(OCc3ccccn3)cc2)CCO1 | {
"ESOL (logS)": -6.7622018,
"LogP": 1.3466999999999991,
"Molecular Weight": 327.3840000000001,
"QED": 0.8663398359760563
} | C18H21N3O3 | ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2-c2ncc[nH]2)C[C@@H](C)O1 | {
"ESOL (logS)": -4.810001400000001,
"LogP": 2.627200000000001,
"Molecular Weight": 359.81700000000006,
"QED": 0.7627879860574326
} | C17H18ClN5O2 | ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[1*]C([6*])=O', '[14*]c1nc2ccc(Cl)cn2c1[14*]', '[14*]c1ncc[nH]1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H](C)O[C@@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc(Cl)cn2c1[14*]', ['6', '14']], ['[14*]c1nc2ccc(Cl)cn2c1[14*]', '[14*]c1ncc[nH]1', ['14', '14']]] |
Cc1ccnc(SCCn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)n1 | {
"ESOL (logS)": -5.503911600000002,
"LogP": 0.16102000000000105,
"Molecular Weight": 417.4950000000002,
"QED": 0.4276057257098257
} | C18H23N7O3S | ['[14*]c1nccc(C)n1', '[11*]S[11*]', '[4*]CC[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCOCC1', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['5', '14']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[11*]S[11*]', '[14*]c1nccc(C)n1', ['11', '14']]] |
COC(=O)c1cccc(C(=O)C(C#N)c2nnc3n2CCCCC3)c1 | {
"ESOL (logS)": -5.8730188000000005,
"LogP": 2.28118,
"Molecular Weight": 338.3670000000002,
"QED": 0.6264060641842448
} | C18H18N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[6*]C(=O)C([8*])C#N', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C([8*])C#N', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
Nc1ncn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c(=O)n1 | {
"ESOL (logS)": -0.3892487999999996,
"LogP": -2.5843000000000003,
"Molecular Weight": 240.219,
"QED": 0.41667628606285995
} | C9H12N4O4 | ['[9*]n1cnc(N)nc1=O', '[15*][C@@H]1C=C(CO)[C@@H](O)[C@H]1O'] | [['[9*]n1cnc(N)nc1=O', '[15*][C@@H]1C=C(CO)[C@@H](O)[C@H]1O', ['9', '15']]] |
CC(C)NC(=O)NCC(=O)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -5.0142068,
"LogP": 1.0427999999999997,
"Molecular Weight": 304.39400000000006,
"QED": 0.8734960177814509
} | C16H24N4O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccsc1/C=C(\C(=O)c1ccc(Br)cc1)S(=O)(=O)Cc1ccc(Cl)cc1 | {
"ESOL (logS)": -11.650627200000002,
"LogP": 6.0114000000000045,
"Molecular Weight": 511.8460000000001,
"QED": 0.28776505106079153
} | C21H16BrClO4S2 | ['[3*]OC', '[7*]=Cc1sccc1[16*]', '[6*]C(=O)C(=[7*])S(=O)(=O)C[8*]', '[16*]c1ccc(Br)cc1', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[7*]=Cc1sccc1[16*]', ['3', '16']], ['[6*]C(=O)C(=[7*])S(=O)(=O)C[8*]', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[7*]=Cc1sccc1[16*]', '[6*]C(=O)C(=[7*])S(=O)(=O)C[8*]', ['7', '7']], ['[6*]C(=O)C(=[7*])S(=O)(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(/C=C/C(=O)NO)cc3)c2)cc1 | {
"ESOL (logS)": -10.004240400000002,
"LogP": 4.447800000000003,
"Molecular Weight": 426.4720000000001,
"QED": 0.19805996840616116
} | C26H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[9*]n1ccc2cc([16*])ccc21', '[8*]C[8*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)NO'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1ccc2cc([16*])ccc21', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)NO', ['7', '7']], ['[8*]C[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[7*]=Cc1ccc([16*])cc1', ['8'... |
Clc1ccc(C(NC2CC2)c2ccc(-c3cn[nH]c3)cc2)cc1 | {
"ESOL (logS)": -8.163772400000003,
"LogP": 4.571500000000003,
"Molecular Weight": 323.82699999999994,
"QED": 0.7216846254417785
} | C19H18ClN3 | ['[16*]c1ccc(Cl)cc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[16*]c1cn[nH]c1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cn[nH]c1', ['16', '16']]] |
O=C(c1ccnc(-n2ccnc2)c1)N1CCCC1c1ccccc1 | {
"ESOL (logS)": -5.8140540000000005,
"LogP": 3.244600000000002,
"Molecular Weight": 318.38,
"QED": 0.7447034123359557
} | C19H18N4O | ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[9*]n1ccnc1', '[5*]N1CCCC1[13*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[9*]n1ccnc1', '[14*]c1cc([16*])ccn1', ['9', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CCNC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O | {
"ESOL (logS)": -6.052733400000001,
"LogP": 2.5695200000000007,
"Molecular Weight": 327.4090000000001,
"QED": 0.8008570139201409
} | C17H17N3O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2scc([16*])c2c1=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2scc([16*])c2c1=O', ['8', '9']], ['[9*]n1cnc2scc([16*])c2c1=O', '[16*]c1ccc(C)cc1', ['16', '16']]] |
C=CCC1(CC=C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | {
"ESOL (logS)": -7.292857000000002,
"LogP": 3.8720000000000034,
"Molecular Weight": 384.43500000000006,
"QED": 0.3958181061182895
} | C24H20N2O3 | ['C=CCC1(CC=C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1'] | [] |
N#Cc1ccc(N2CCC[C@@H]2C(N)=O)c2ccccc12 | {
"ESOL (logS)": -4.0652746,
"LogP": 2.1655800000000003,
"Molecular Weight": 265.31600000000003,
"QED": 0.904195588028927
} | C16H15N3O | ['[16*]c1ccc(C#N)c2ccccc12', '[5*]N1CCC[C@@H]1[13*]', '[6*]C(N)=O'] | [['[5*]N1CCC[C@@H]1[13*]', '[16*]c1ccc(C#N)c2ccccc12', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CCC[C@@H]1[13*]', ['6', '13']]] |
CC(C)n1nc(C(=O)NCC(=O)OC(C)(C)C)c2ccccc2c1=O | {
"ESOL (logS)": -5.7702808,
"LogP": 2.0488999999999997,
"Molecular Weight": 345.399,
"QED": 0.8566296437457848
} | C18H23N3O4 | ['[8*]C(C)C', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]C(C)C', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']]] |
Cc1nn(C)c(C)c1CC(=O)N1CCN(C(=O)CC(F)(F)F)CC1 | {
"ESOL (logS)": -4.701051799999999,
"LogP": 1.2026399999999997,
"Molecular Weight": 346.353,
"QED": 0.8264533116332748
} | C15H21F3N4O2 | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC(F)(F)F', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CS(=O)(=O)N(Cc1cccc(F)c1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12 | {
"ESOL (logS)": -6.739967000000002,
"LogP": 2.6285,
"Molecular Weight": 432.2600000000002,
"QED": 0.6190515882164634
} | C16H12Cl2FN3O4S | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[16*]c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC(C)(C)OC(=O)NCc1n[nH]cc1-c1cc(-c2ccccc2)no1 | {
"ESOL (logS)": -6.814906600000001,
"LogP": 3.756400000000002,
"Molecular Weight": 340.38300000000004,
"QED": 0.7541682411846695
} | C18H20N4O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1n[nH]cc1[16*]', ['14', '16']], ['[14*]c1cc([14*])on1', '[16*]c1c... |
O=C(NCC1(N2CCOCC2)CCCCC1)C1CCCO1 | {
"ESOL (logS)": -5.1372691999999995,
"LogP": 1.3166999999999993,
"Molecular Weight": 296.411,
"QED": 0.8498565851016235
} | C16H28N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
CC(C)C(C)NC(=O)COc1ncnc2ccccc12 | {
"ESOL (logS)": -6.2713422,
"LogP": 2.1693,
"Molecular Weight": 273.336,
"QED": 0.9064446941007824
} | C15H19N3O2 | ['[4*]C(C)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2ccccc12', ['3', '14']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']]] |
O=C(C1CCOC1)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -2.7182116,
"LogP": 0.16169999999999973,
"Molecular Weight": 262.31300000000005,
"QED": 0.7597353362026451
} | C13H18N4O2 | ['[1*]C([6*])=O', '[15*]C1CCOC1', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']]] |
Cc1ccc2c(CC(=O)NCc3ccc(CN4CCOCC4)cc3)coc2c1C | {
"ESOL (logS)": -8.740160000000003,
"LogP": 3.7407400000000033,
"Molecular Weight": 392.4990000000002,
"QED": 0.6943465077401708
} | C24H28N2O3 | ['[16*]c1coc2c(C)c(C)ccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1coc2c(C)c(C)ccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)CNC(=O)c1c(-c2ccc(COC(=O)c3ccc(S)cc3)cc2)oc2ccccc12 | {
"ESOL (logS)": -11.270034400000004,
"LogP": 6.131300000000006,
"Molecular Weight": 459.56700000000006,
"QED": 0.2576127572157349
} | C27H25NO4S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(S)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', [... |
CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cnccc1C | {
"ESOL (logS)": -10.100760400000002,
"LogP": 5.733220000000005,
"Molecular Weight": 409.4890000000001,
"QED": 0.3984874414515254
} | C26H23N3O2 | ['[7*]=C(CC)c1cnccc1C', '[7*]=Cc1ccc(C(=[7*])c2ccc3[nH]ncc3c2)cc1', '[7*]=CC(=O)O'] | [['[7*]=C(CC)c1cnccc1C', '[7*]=Cc1ccc(C(=[7*])c2ccc3[nH]ncc3c2)cc1', ['7', '7']], ['[7*]=Cc1ccc(C(=[7*])c2ccc3[nH]ncc3c2)cc1', '[7*]=CC(=O)O', ['7', '7']]] |
Cc1cc(C(C)NC(=O)Nc2ccc(F)c(C#N)c2)c(C)o1 | {
"ESOL (logS)": -5.985839800000001,
"LogP": 3.789920000000002,
"Molecular Weight": 301.321,
"QED": 0.9049549855876258
} | C16H16FN3O2 | ['[16*]c1cc(C)oc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1cc(C)oc1C', ['8', '16']]] |
COc1cc2c(cc1OC)C(C)(C)COC2CCN1CCN(c2ccccc2OC)CC1 | {
"ESOL (logS)": -10.047988800000002,
"LogP": 4.273600000000004,
"Molecular Weight": 440.58400000000023,
"QED": 0.6405701793381683
} | C26H36N2O4 | ['[3*]OC', '[4*]CCC1OCC(C)(C)c2cc([16*])c([16*])cc21', '[3*]OC', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[4*]CCC1OCC(C)(C)c2cc([16*])c([16*])cc21', ['3', '16']], ['[3*]OC', '[4*]CCC1OCC(C)(C)c2cc([16*])c([16*])cc21', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC1OCC(C)(C)c2cc([16*])c([16*])cc21', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16... |
NC(=O)C1(c2ccccc2)CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 | {
"ESOL (logS)": -6.076498000000003,
"LogP": 3.0398000000000014,
"Molecular Weight": 381.52000000000027,
"QED": 0.8443475693355034
} | C23H31N3O2 | ['[6*]C(N)=O', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3', ['5', '15']], ['[6*]C(N)=O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
CC(=O)c1cccc(NCC(=O)Nc2ccccc2C#N)c1 | {
"ESOL (logS)": -6.733853600000001,
"LogP": 2.8114800000000004,
"Molecular Weight": 293.326,
"QED": 0.830438200688007
} | C17H15N3O2 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
O=CC1=C(Cl)c2cc(F)ccc2SC1 | {
"ESOL (logS)": -3.806311,
"LogP": 3.0802000000000005,
"Molecular Weight": 228.67499999999998,
"QED": 0.6875221541529919
} | C10H6ClFOS | ['O=CC1=C(Cl)c2cc(F)ccc2SC1'] | [] |
COC1(CNC(=O)Nc2cnc(C3CC3)nc2)CCC1 | {
"ESOL (logS)": -6.145406,
"LogP": 2.0445999999999995,
"Molecular Weight": 276.34000000000003,
"QED": 0.8625908998956545
} | C14H20N4O2 | ['[3*]OC', '[15*]C1([15*])CCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1([15*])CCC1', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[14*]c1ncc([16*])cn1', '[15*]C1CC1', ['14... |
O=C(CSc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)Nc1ccccc1C(F)(F)F | {
"ESOL (logS)": -9.135615800000002,
"LogP": 4.932700000000001,
"Molecular Weight": 486.45400000000006,
"QED": 0.2816095493710114
} | C22H14F4N6OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cc2c3nnc([14*])n3ccn2n1', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1cc2c3nnc([14*])n3ccn2n1', ['11', '14']], ['[14*]c1cc2c3nnc([14*])n3ccn2n1', '[16*]c1ccc(F)cc1', ['1... |
CN(C)C(=[NH2+])Cc1ccccc1.CN(C)C1=NC2c3cc([N+](=O)[O-])ccc3C(=[N+]([O-])[O-])C(C1c1ccccc1)C2[N+](=O)[O-] | {
"ESOL (logS)": -8.110169400000004,
"LogP": 2.4140000000000015,
"Molecular Weight": 587.6370000000003,
"QED": 0.15530244631710274
} | C30H33N7O6 | ['[8*]CC(=[NH2+])N(C)C', '[16*]c1ccccc1', '[15*]C1C(N(C)C)=NC2c3cc([N+](=O)[O-])ccc3C(=[N+]([O-])[O-])C1C2[N+](=O)[O-]', '[16*]c1ccccc1'] | [['[8*]CC(=[NH2+])N(C)C', '[16*]c1ccccc1', ['8', '16']], ['[15*]C1C(N(C)C)=NC2c3cc([N+](=O)[O-])ccc3C(=[N+]([O-])[O-])C1C2[N+](=O)[O-]', '[16*]c1ccccc1', ['15', '16']]] |
CC(C)c1cc(NC(=O)C2CC2c2ccco2)[nH]n1 | {
"ESOL (logS)": -5.8847448,
"LogP": 2.8683000000000005,
"Molecular Weight": 259.30899999999997,
"QED": 0.8864595748727643
} | C14H17N3O2 | ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
COc1ccccc1SCC(O)CN[C@H]1COc2ccccc2SC1 | {
"ESOL (logS)": -8.906085200000001,
"LogP": 3.291100000000002,
"Molecular Weight": 377.53100000000006,
"QED": 0.7223943244859787
} | C19H23NO3S2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[15*][C@H]1COc2ccccc2SC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*][C@H]1COc2ccccc2SC1', ['5', '15']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2C#N)CC1 | {
"ESOL (logS)": -8.4274898,
"LogP": 2.27928,
"Molecular Weight": 392.50700000000006,
"QED": 0.728879436053393
} | C22H28N6O | ['[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
Cc1cc2c3c(cc(=O)cc-3o1)CC(C)O2 | {
"ESOL (logS)": -2.4798077999999992,
"LogP": 2.3764199999999995,
"Molecular Weight": 216.23599999999996,
"QED": 0.6783187814924432
} | C13H12O3 | ['Cc1cc2c3c(cc(=O)cc-3o1)CC(C)O2'] | [] |
CCc1nc2c(=O)n(Cc3ccccc3)nc(-c3cccc(F)c3)c2c2cc(-c3ccsc3)nn12 | {
"ESOL (logS)": -9.581882200000003,
"LogP": 5.584500000000005,
"Molecular Weight": 481.55600000000015,
"QED": 0.3222631376665825
} | C27H20FN5OS | ['[8*]CC', '[9*]n1nc([14*])c2c(nc([14*])n3nc([14*])cc23)c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccc(F)c1', '[16*]c1ccsc1'] | [['[8*]C[8*]', '[9*]n1nc([14*])c2c(nc([14*])n3nc([14*])cc23)c1=O', ['8', '9']], ['[8*]CC', '[9*]n1nc([14*])c2c(nc([14*])n3nc([14*])cc23)c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc([14*])c2c(nc([14*])n3nc([14*])cc23)c1=O', '[16*]c1cccc(F)c1', ['14', '16']], ['[9*]n1nc([14*])c2c(nc([14*])... |
COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 | {
"ESOL (logS)": -9.005460600000003,
"LogP": 2.9445000000000014,
"Molecular Weight": 407.4880000000002,
"QED": 0.7026071141605114
} | C20H25NO6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=... |
COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(C(F)(F)F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.472187400000003,
"LogP": 3.7840000000000025,
"Molecular Weight": 615.5270000000003,
"QED": 0.39749779047751066
} | C28H27F6N3O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1CCC[C@]2(N[C@H]([13*])[C@@H]3C(=O)N(C)C(=O)[C@@H]32)C1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[10*]N1CCC[C@]2(N[C@H]([13*])[C@@H]3C(=O)N(C)C(=O)[C@@H]32)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCC[C@]2(N[C@H]([13*])[C@@H]3C(=O)N(C)C(=O)[C@@H]32)C1=O', ... |
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccncc1 | {
"ESOL (logS)": -7.2967748000000014,
"LogP": 3.356300000000001,
"Molecular Weight": 328.75900000000007,
"QED": 0.7763472649526307
} | C16H13ClN4O2 | ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Nc1ccccc1NC(=O)c1ccc(CNc2cc(-c3cccnc3)ncn2)cc1 | {
"ESOL (logS)": -8.654690800000001,
"LogP": 3.9852000000000016,
"Molecular Weight": 396.45400000000006,
"QED": 0.42571914326019455
} | C23H20N6O | ['[16*]c1ccccc1N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([14*])ncn1', '[16... |
CC(C)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1 | {
"ESOL (logS)": -7.580046800000002,
"LogP": 2.9590000000000014,
"Molecular Weight": 425.4640000000002,
"QED": 0.4616383917169155
} | C22H24FN5O3 | ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[9*]n1c([14*])nc2ccc([N+](=O)[O-])cc2c1=O', '[16*]c1ccccc1F'] | [['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccc([N+](=O)[O-])cc2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2ccc([N+](=O)[O-])cc2c1=O', '[16*]c1ccccc1F', ['9', '16']]] |
C[C@H](N)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | {
"ESOL (logS)": -11.761052000000003,
"LogP": 0.4646000000000055,
"Molecular Weight": 581.6700000000002,
"QED": 0.20827250537187855
} | C30H39N5O7 | ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']],... |
CC1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5[nH]4)cc3n21 | {
"ESOL (logS)": -5.3557512,
"LogP": 3.4644000000000013,
"Molecular Weight": 373.41600000000005,
"QED": 0.5023712576429825
} | C21H19N5O2 | ['[16*]c1ccc2cc3n(c2c1)C(C)CCNC3=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2cc3n(c2c1)C(C)CCNC3=O', ['6', '16']]] |
O=S(=O)(c1ccccc1)N(Cc1ccc(C(F)(F)F)c(F)c1)c1cc2ncccc2s1 | {
"ESOL (logS)": -9.853493200000003,
"LogP": 5.849700000000004,
"Molecular Weight": 466.48100000000005,
"QED": 0.34688740577463945
} | C21H14F4N2O2S2 | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[8*]C(F)(F)F', '[14*]c1cc2ncccc2s1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1cc2ncccc2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C | {
"ESOL (logS)": -6.5499450000000055,
"LogP": 5.722700000000006,
"Molecular Weight": 434.6200000000003,
"QED": 0.5556756104442533
} | C29H38O3 | ['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C', ['6', '15']]] |
CC(C)(O)c1nnc2ccc(-c3ccccc3)nn12 | {
"ESOL (logS)": -3.7723976,
"LogP": 2.0186999999999995,
"Molecular Weight": 254.29300000000003,
"QED": 0.7595697126770865
} | C14H14N4O | ['[8*]C(C)(C)O', '[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccccc1'] | [['[8*]C(C)(C)O', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)c1noc(-c2ccc(NC(=O)NC[C@@H]3CCCO3)cc2)n1 | {
"ESOL (logS)": -7.117520600000002,
"LogP": 3.1605000000000016,
"Molecular Weight": 330.3880000000001,
"QED": 0.8787613120439527
} | C17H22N4O3 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16... |
CCCCN1C(=O)C[C@@H](C(=O)NC(C)C)[C@@H]1c1ccc(OC)cc1 | {
"ESOL (logS)": -8.650137800000001,
"LogP": 2.9095000000000013,
"Molecular Weight": 332.4440000000001,
"QED": 0.8350641734190127
} | C19H28N2O3 | ['[8*]CCCC', '[10*]N1C(=O)C[C@@H]([15*])[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)C[C@@H]([15*])[C@@H]1[13*]', ['6', '15']], ['[8*]CCCC', '[10*]N1C(=O)C[C@@H]([15*])[C@@H]1[13*]', ['8', '10']], ['[10*]N1C(=O)C[C@@H]([15*])[C@@H]1[13*]', ... |
Cc1nn(C)c2nc(N3CCC(c4ccccc4F)C3)sc12 | {
"ESOL (logS)": -5.138579600000002,
"LogP": 3.4712200000000024,
"Molecular Weight": 316.4050000000001,
"QED": 0.7257760102678931
} | C16H17FN4S | ['[14*]c1nc2c(s1)c(C)nn2C', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1F'] | [['[5*]N1CCC([15*])C1', '[14*]c1nc2c(s1)c(C)nn2C', ['5', '14']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1F', ['15', '16']]] |
C/N=C(/NC#N)C1=CC(C)(C)Oc2ccc(C#N)cc21 | {
"ESOL (logS)": -3.2944306,
"LogP": 2.21166,
"Molecular Weight": 266.304,
"QED": 0.3655086776347579
} | C15H14N4O | ['C/N=C(/NC#N)C1=CC(C)(C)Oc2ccc(C#N)cc21'] | [] |
C[C@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1 | {
"ESOL (logS)": -7.724578200000003,
"LogP": 4.960700000000004,
"Molecular Weight": 441.5060000000002,
"QED": 0.48857226353625816
} | C27H24FN3O2 | ['[5*]N1CCN([5*])[C@@H](C)C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cc1ccc2[nH]c(C(=O)N3CCC(CCO)CC3)cc2c1 | {
"ESOL (logS)": -5.2794045999999994,
"LogP": 2.7109200000000007,
"Molecular Weight": 286.37499999999994,
"QED": 0.9111965117358595
} | C17H22N2O2 | ['[14*]c1cc2cc(C)ccc2[nH]1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2[nH]1', ['6', '14']], ['[8*]CCO', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC[C@@H](CO)NC(=O)C(=O)Nc1c(Br)c(C)nn1-c1cc(C)cc(C)c1 | {
"ESOL (logS)": -7.139494000000002,
"LogP": 2.3856600000000006,
"Molecular Weight": 423.3110000000002,
"QED": 0.6438984690453813
} | C18H23BrN4O3 | ['[4*][C@@H](CC)CO', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[9*]n1nc(C)c(Br)c1[14*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c(Br)c1[14*]', ['5', '14']], ['[9*]n1nc(C)c(Br)c1[14*]', '[16*]c1cc(C)cc(C)c1', ['9', '16']]] |
O=C(CCCl)Oc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -5.3009708,
"LogP": 2.1291,
"Molecular Weight": 229.619,
"QED": 0.26073881285746797
} | C9H8ClNO4 | ['[1*]C(=O)CCCl', '[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)CCCl', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['3', '16']]] |
CCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)CC)s1 | {
"ESOL (logS)": -6.580897000000002,
"LogP": 1.8156000000000003,
"Molecular Weight": 380.4950000000001,
"QED": 0.8540585123152601
} | C16H20N4O3S2 | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', '[12*]S(=O)(=O)CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1Cc2ccccc2CC1[13*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
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