smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)CC1COCCN1C(=O)CNC(=O)c1ccsc1 | {
"ESOL (logS)": -6.2379798,
"LogP": 1.7513999999999998,
"Molecular Weight": 310.419,
"QED": 0.9012219570652653
} | C15H22N2O3S | ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', ['8', '13']]] |
CC(C)(C)c1noc(-c2ccc3c(c2)NC(=O)CS3)n1 | {
"ESOL (logS)": -3.9173610000000014,
"LogP": 3.0783000000000014,
"Molecular Weight": 289.36,
"QED": 0.8734324161813959
} | C14H15N3O2S | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[16*]c1ccc2c(c1)NC(=O)CS2'] | [['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc2c(c1)NC(=O)CS2', ['14', '16']]] |
COCCN=C(S)Nc1cccc2cnccc12 | {
"ESOL (logS)": -5.715077000000001,
"LogP": 2.578900000000001,
"Molecular Weight": 261.35,
"QED": 0.38472453198883355
} | C13H15N3OS | ['[3*]OC', '[4*]CCN=C(S)N[5*]', '[16*]c1cccc2cnccc12'] | [['[3*]OC', '[4*]CCN=C(S)N[5*]', ['3', '4']], ['[4*]CCN=C(S)N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']]] |
Cc1nc(C2(NC(=O)c3ccccc3OC(F)F)CCCC2)no1 | {
"ESOL (logS)": -7.238014800000003,
"LogP": 3.178720000000002,
"Molecular Weight": 337.3260000000002,
"QED": 0.9065824823264442
} | C16H17F2N3O3 | ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
CC(C)N1CCN(CCN(C)CCOc2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)C1=O | {
"ESOL (logS)": -12.242698400000005,
"LogP": 4.879600000000005,
"Molecular Weight": 472.9920000000002,
"QED": 0.445420416947692
} | C25H30ClFN4O2 | ['[8*]C(C)C', '[10*]N1CCN([10*])C1=O', '[4*]CC[8*]', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[9*]n1cc([16*])c2ccc(Cl)cc21', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1cc([16*])c2ccc(Cl)cc21', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C(C)C', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[4*]CC[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[9*]n1cc([16*])c2ccc(... |
CN(C)CCNC(=O)c1cccc(-c2cccc3nccn23)c1 | {
"ESOL (logS)": -6.566388000000001,
"LogP": 2.2927,
"Molecular Weight": 308.38500000000005,
"QED": 0.7865999415944925
} | C18H20N4O | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[14*]c1cccc2nccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1cccc2nccn12', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1cccc(CNc2ccc(S(C)(=O)=O)cc2)c1 | {
"ESOL (logS)": -6.724310400000001,
"LogP": 2.7108000000000008,
"Molecular Weight": 291.372,
"QED": 0.9199817221268677
} | C15H17NO3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1noc(CNc2ccc(C(=O)NC3CCCCC3)cc2)n1 | {
"ESOL (logS)": -6.950362400000001,
"LogP": 3.052620000000002,
"Molecular Weight": 314.38900000000007,
"QED": 0.8863628182137993
} | C17H22N4O2 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
C=Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12 | {
"ESOL (logS)": -5.754910600000002,
"LogP": 4.7001000000000035,
"Molecular Weight": 280.298,
"QED": 0.7139463893050618
} | C18H13FO2 | ['[16*]c1cc(C=C)c2cc(O)ccc2c1', '[16*]c1ccc(O)c(F)c1'] | [['[16*]c1cc(C=C)c2cc(O)ccc2c1', '[16*]c1ccc(O)c(F)c1', ['16', '16']]] |
COc1ccc(C(=O)OC2CCCCC2=O)cc1OC | {
"ESOL (logS)": -5.6900338,
"LogP": 2.3723,
"Molecular Weight": 278.304,
"QED": 0.7911958838493515
} | C15H18O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCCC1=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCCC1=O', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
O=C(CNc1ccc(I)cc1)N/N=C/c1ccncc1 | {
"ESOL (logS)": -6.917663800000001,
"LogP": 2.2484,
"Molecular Weight": 380.189,
"QED": 0.47522416548339075
} | C14H13IN4O | ['[4*]CC(=O)N/N=C/c1ccncc1', '[5*]N[5*]', '[16*]c1ccc(I)cc1'] | [['[4*]CC(=O)N/N=C/c1ccncc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(I)cc1', ['5', '16']]] |
Cc1nnc(Cc2cccc(Br)c2)s1 | {
"ESOL (logS)": -4.806722000000001,
"LogP": 3.1998200000000017,
"Molecular Weight": 269.167,
"QED": 0.8362519659256032
} | C10H9BrN2S | ['[14*]c1nnc(C)s1', '[8*]C[8*]', '[16*]c1cccc(Br)c1'] | [['[8*]C[8*]', '[14*]c1nnc(C)s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CC(C)c1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 | {
"ESOL (logS)": -5.277794400000001,
"LogP": 3.994600000000003,
"Molecular Weight": 296.322,
"QED": 0.7496715966207551
} | C18H16O4 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)c2c(O)cc(O)cc2o1'] | [['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc(=O)c2c(O)cc(O)cc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(Cc1ccc2ccccc2c1)NCCC(=O)N1CCCC1 | {
"ESOL (logS)": -6.848391400000002,
"LogP": 2.511000000000001,
"Molecular Weight": 310.3970000000001,
"QED": 0.9222953625158529
} | C19H22N2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
Cc1ccc(C(=O)Nc2ncc(C(N)=O)s2)c(C)c1 | {
"ESOL (logS)": -4.7010828,
"LogP": 2.11114,
"Molecular Weight": 275.333,
"QED": 0.8992307373645514
} | C13H13N3O2S | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']]] |
CCC(CO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)OC(C)=O | {
"ESOL (logS)": -9.857578600000002,
"LogP": 3.4864000000000024,
"Molecular Weight": 402.44300000000015,
"QED": 0.38898948617707796
} | C22H26O7 | ['[4*]CC([4*])CC', '[3*]O[3*]', '[4*][C@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', '[7*]=C(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])CC', ['3', '4']], ['[3*]O[3*]', '[4*][C@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])CC', ['3', '4']], ['[4*][C@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', '[7*]=C(C)C', ['7', '7']]] |
CS(=O)(=O)N[C@@H]1CCO[C@]2(CCN(C(=O)C3=CCCC3)C2)C1 | {
"ESOL (logS)": -4.2677708,
"LogP": 0.796,
"Molecular Weight": 328.43400000000014,
"QED": 0.8312061943324925
} | C15H24N2O4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[5*]N1CC[C@@]2(C[C@H]([15*])CCO2)C1', '[1*]C(=O)C1=CCCC1'] | [['[1*]C(=O)C1=CCCC1', '[5*]N1CC[C@@]2(C[C@H]([15*])CCO2)C1', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CC[C@@]2(C[C@H]([15*])CCO2)C1', ['5', '15']]] |
CC(C)c1ncc(Cl)c(C(=O)NCCC2CCCC2)n1 | {
"ESOL (logS)": -7.355051800000002,
"LogP": 3.563500000000002,
"Molecular Weight": 295.814,
"QED": 0.9033615000205294
} | C15H22ClN3O | ['[8*]C(C)C', '[14*]c1ncc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1ncc(Cl)c([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Oc1[nH]c(Nc2ccc(F)cc2)nc2ncnc1-2 | {
"ESOL (logS)": -3.504809399999999,
"LogP": 1.8927999999999991,
"Molecular Weight": 245.21699999999998,
"QED": 0.6414277754568611
} | C11H8FN5O | ['[14*]c1nc2ncnc-2c(O)[nH]1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[14*]c1nc2ncnc-2c(O)[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
Cc1nc(NCCCn2ccnc2)c2oc3ccccc3c2n1.Cl | {
"ESOL (logS)": -7.6067712000000025,
"LogP": 3.804920000000003,
"Molecular Weight": 343.81800000000004,
"QED": 0.557997179005135
} | C17H18ClN5O | ['[14*]c1nc(C)nc2c1oc1ccccc12', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1', 'Cl'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc2c1oc1ccccc12', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
COc1cc(CCC(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC | {
"ESOL (logS)": -16.023737800000003,
"LogP": 4.891900000000004,
"Molecular Weight": 548.6840000000003,
"QED": 0.1942832147188197
} | C31H40N4O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CCCCCC(=O)NNc1c2c(nc3ccccc13)CCCC2', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CCCCCC(=O)NNc1c2c(nc3ccccc13)CCCC2', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8... |
CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1 | {
"ESOL (logS)": -6.807201000000001,
"LogP": 2.6000000000000005,
"Molecular Weight": 305.355,
"QED": 0.9210598269971562
} | C15H15NO4S | ['[4*]CC', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(=O)O'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C(C)(C)C)[nH]c2c(C(C)(C)C)cc(C(C)(C)C)cc12 | {
"ESOL (logS)": -11.565467900000005,
"LogP": 3.851270000000004,
"Molecular Weight": 542.7690000000005,
"QED": 0.12215622437605944
} | C30H50N6O3 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[14*]c1[nH]c2c([16*])cc([16*])cc2c1[16*]', '[8*]C(C)(C)C', '[8*]C(C)(C)C', '[8*]C(C)(C)C'] | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[8*]C(C)(C)C', '[14*]c1[nH]c2c([16*])cc([16*])cc2c1[16*]', ['8', '14']], ['[1*]C(=O)[C@... |
COc1cc(C2SCCCCCCCCCCSC(c3ccc(O)c(OC)c3)SCCCCCCCCCCS2)ccc1O | {
"ESOL (logS)": -13.923121599999988,
"LogP": 12.00039999999998,
"Molecular Weight": 681.1079999999998,
"QED": 0.3308403015992004
} | C36H56O4S4 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[13*]C1SCCCCCCCCCCSC([13*])SCCCCCCCCCCS1', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[13*]C1SCCCCCCCCCCSC([13*])SCCCCCCCCCCS1', '[16*]c1ccc(O)c([16*])c1', ['13', '16']], ['[13*]C1SCCCCCCCCCCSC([13*])SCCCCCCCCCCS1', '[16*]c1ccc(O)c([16*])c1', ['13', '16']]] |
Brc1ccccc1CN1CCOCC1C1CC1 | {
"ESOL (logS)": -5.6922266000000015,
"LogP": 3.0599000000000016,
"Molecular Weight": 296.208,
"QED": 0.849763947544195
} | C14H18BrNO | ['[16*]c1ccccc1Br', '[4*]C[8*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3 | {
"ESOL (logS)": -17.991206800000004,
"LogP": 4.070100000000003,
"Molecular Weight": 612.7490000000005,
"QED": 0.13164237552029526
} | C31H40N4O7S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2cc3c(cc2c1=O)OCO3', '[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]',... |
NC(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -2.1669617999999997,
"LogP": 1.3163000000000002,
"Molecular Weight": 154.14399999999998,
"QED": 0.6292010869939672
} | C7H7FN2O | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CCOc1cc(CNC(=O)c2ccc(N)cc2)cc(Cl)c1O | {
"ESOL (logS)": -6.929406200000002,
"LogP": 2.9565000000000006,
"Molecular Weight": 320.77600000000007,
"QED": 0.7394161045553653
} | C16H17ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c(O)c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(O)c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c(O)c(Cl)c1', ['8', '16']]] |
CN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccccc4)n3n2)CC1 | {
"ESOL (logS)": -6.394176200000001,
"LogP": 3.543800000000002,
"Molecular Weight": 413.4810000000001,
"QED": 0.5121269075836132
} | C24H23N5O2 | ['[5*]N1CCN(C)CC1', '[14*]c1ccc2nc([14*])c([14*])n2n1', '[16*]c1cccc2c1OCO2', '[16*]c1ccccc1'] | [['[5*]N1CCN(C)CC1', '[14*]c1ccc2nc([14*])c([14*])n2n1', ['5', '14']], ['[14*]c1ccc2nc([14*])c([14*])n2n1', '[16*]c1cccc2c1OCO2', ['14', '16']], ['[14*]c1ccc2nc([14*])c([14*])n2n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 | {
"ESOL (logS)": -11.7663008,
"LogP": 2.3659,
"Molecular Weight": 325.449,
"QED": 0.5778484804828311
} | C18H31NO4 | ['[4*]C(C)C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '... |
CCCn1ncc(C(=O)NCCC2CN(C)CCO2)c1C | {
"ESOL (logS)": -6.3720463999999994,
"LogP": 1.0520199999999997,
"Molecular Weight": 294.399,
"QED": 0.8518645501241925
} | C15H26N4O2 | ['[8*]CCC', '[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[13*]C1CN(C)CCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]CCC', '[9*]n1ncc([16*])c1C', ['8', '9']], ['[4*]CC[8*]', '[13*]C1CN(C)CCO1', ['8', '13']]] |
Cn1ncc(NC(=O)c2csc(-c3c(F)cccc3F)n2)c1[C@H]1CC[C@H](N)[C@H](O)CO1 | {
"ESOL (logS)": -6.5074886,
"LogP": 2.6137999999999995,
"Molecular Weight": 449.48300000000023,
"QED": 0.5640862078984503
} | C20H21F2N5O3S | ['[14*]c1c([16*])cnn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1c(F)cccc1F', '[13*][C@H]1CC[C@H](N)[C@H](O)CO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1c([16*])cnn1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[13*][C@H]1CC[C@H](N)[C@H](O)CO1', '[14*]c1c([16*])cnn1C', ['13', '14']], ['[14*]c1csc([14*])n1', '[16*]c1c(F)cccc1F', ['14', '16']]] |
COc1ccc(CCN(C)Cc2ccc(OC)c(OCc3ccccc3)c2)cc1OC | {
"ESOL (logS)": -13.392046400000005,
"LogP": 4.965900000000005,
"Molecular Weight": 421.53700000000015,
"QED": 0.43736180214589804
} | C26H31NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[... |
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@H](C(=O)OCOC(=O)C(C)(C)C)[C@@]3(C)CCC(=O)OCOC(=O)C(C)(C)C)C1(C)C | {
"ESOL (logS)": -14.468879400000006,
"LogP": 7.153400000000009,
"Molecular Weight": 664.8770000000002,
"QED": 0.1421720616951444
} | C37H60O10 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@H]([15*])[C@]([15*])(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[3*]OCO[3*]', '[1*]C(=O)C(C)(C)C', '[1*]C(=O)CC[8*]', '[3*]OCO[3*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OCO[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[3*]OCO[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[3*]OCO[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[3*]OCO[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@H]([15*])[C@]([15*])(C)[C@]3(C)CC[C@H... |
CC(C)CNC(=O)c1ccc2c(c1)CCC(=O)N2Cc1ccccc1 | {
"ESOL (logS)": -7.665531000000001,
"LogP": 3.5518000000000027,
"Molecular Weight": 336.435,
"QED": 0.9075804046929585
} | C21H24N2O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[8*]CN1C(=O)CCc2cc([16*])ccc21', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[8*]CN1C(=O)CCc2cc([16*])ccc21', ['6', '16']], ['[8*]CN1C(=O)CCc2cc([16*])ccc21', '[16*]c1ccccc1', ['8', '16']]] |
CCC(O)c1ccc2c(-c3cccc(C(N)=S)c3)cn(CC(CF)CF)c2c1 | {
"ESOL (logS)": -11.038455000000003,
"LogP": 4.941100000000003,
"Molecular Weight": 402.51000000000016,
"QED": 0.5248314456620381
} | C22H24F2N2OS | ['[8*]C(O)CC', '[9*]n1cc([16*])c2ccc([16*])cc21', '[16*]c1cccc(C(N)=S)c1', '[8*]CC(CF)CF'] | [['[8*]CC(CF)CF', '[9*]n1cc([16*])c2ccc([16*])cc21', ['8', '9']], ['[8*]C(O)CC', '[9*]n1cc([16*])c2ccc([16*])cc21', ['8', '16']], ['[9*]n1cc([16*])c2ccc([16*])cc21', '[16*]c1cccc(C(N)=S)c1', ['16', '16']]] |
O=C(CCc1ccccc1F)Nc1ccc(Oc2ncccn2)cc1 | {
"ESOL (logS)": -8.5485538,
"LogP": 3.979300000000002,
"Molecular Weight": 337.354,
"QED": 0.7388344409007775
} | C19H16FN3O2 | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(Nc1cccc(-n2cccn2)c1)NC(CCO)c1ccccc1 | {
"ESOL (logS)": -7.867674000000001,
"LogP": 3.1175000000000015,
"Molecular Weight": 336.39500000000004,
"QED": 0.6469588165105736
} | C19H20N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cccn1', '[5*]N[5*]', '[4*]C([8*])CCO', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C([8*])CCO', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
c1ccn2c(Cc3ccc(NCc4nc5c(s4)CCC5)cc3)nnc2c1 | {
"ESOL (logS)": -7.761900800000002,
"LogP": 3.8774000000000015,
"Molecular Weight": 361.4740000000001,
"QED": 0.5860872072506087
} | C20H19N5S | ['[14*]c1nnc2ccccn12', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2c(s1)CCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2c(s1)CCC2', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C#CCN[C@H](C(=O)OC)c1cnn(C)c1C | {
"ESOL (logS)": -3.880026599999999,
"LogP": 0.16541999999999923,
"Molecular Weight": 221.26,
"QED": 0.5812405228938818
} | C11H15N3O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[3*]OC', '[16*]c1cnn(C)c1C'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[3*]OC', ['1', '3']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
Cc1noc(NS(=O)(=O)c2ccsc2C(=O)O)c1C | {
"ESOL (logS)": -5.3131868,
"LogP": 1.85194,
"Molecular Weight": 302.3330000000001,
"QED": 0.8915946166854117
} | C10H10N2O5S2 | ['[14*]c1onc(C)c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccsc1[14*]', '[6*]C(=O)O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc(C)c1C', ['5', '14']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
Cc1c(CNC(=O)c2ccc(OCC(F)F)nc2)cnn1C | {
"ESOL (logS)": -6.8772594,
"LogP": 1.6974200000000002,
"Molecular Weight": 310.304,
"QED": 0.8814739276390468
} | C14H16F2N4O2 | ['[16*]c1cnn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
O=C(N[C@H]1COc2ccccc2NC1=O)c1cccc(Oc2ccccc2)c1 | {
"ESOL (logS)": -6.998547200000002,
"LogP": 3.6084000000000014,
"Molecular Weight": 374.39600000000013,
"QED": 0.7314576605264034
} | C22H18N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1COc2ccccc2NC1=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[15*][C@H]1COc2ccccc2NC1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
O=C(Nc1ccn(Cc2ccccc2)n1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.231095200000002,
"LogP": 2.9124000000000017,
"Molecular Weight": 321.3360000000001,
"QED": 0.8022531183715979
} | C18H15N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCN(C)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N | {
"ESOL (logS)": -9.267694600000004,
"LogP": 0.28260000000000374,
"Molecular Weight": 383.49300000000017,
"QED": 0.2415915833240652
} | C18H33N5O4 | ['[4*]CCCCCC', '[5*]N([5*])C', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[15*]C1C[C@H](N=C(N)N)[C@@H]([15*])C1', '[6*]C(=O)O'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[15*]C1C[C@H](N=C(N)N)[C@@H]([15*])C1', ['6', '15']], ['[1*]C(=O)C([4*])[8*]', '[15*]C1C[C@H](N=C(N)N)[C@@H]([15*... |
Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cc(F)ccc3F)CC2)n[nH]1 | {
"ESOL (logS)": -9.869270600000002,
"LogP": 4.032200000000002,
"Molecular Weight": 446.93300000000016,
"QED": 0.5728008971491859
} | C22H25ClF2N6 | ['[14*]c1n[nH]c(N)n1', '[5*]N1CCC([15*])CC1', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[16*]c1cc(F)ccc1F'] | [['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1n[nH]c(N)n1', ['5', '14']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
COc1ccc(N(C(C)C2CC2)S(=O)(=O)c2cccnc2)cc1 | {
"ESOL (logS)": -8.019955,
"LogP": 3.0840000000000014,
"Molecular Weight": 332.425,
"QED": 0.8154791627650967
} | C17H20N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C([8*])C', '[15*]C1CC1', '[12*]S(=O)(=O)c1cccnc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']]] |
Cc1ccc(CNCC(=O)Nc2c(C)cccc2C)cc1F | {
"ESOL (logS)": -7.3302712,
"LogP": 3.479260000000002,
"Molecular Weight": 300.377,
"QED": 0.8873638441805902
} | C18H21FN2O | ['[16*]c1ccc(C)c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)N3C[C@@H]4CN(C)C[C@@H]4C3)cs2)ncc1Cl | {
"ESOL (logS)": -10.163472200000003,
"LogP": 3.889400000000003,
"Molecular Weight": 562.1210000000003,
"QED": 0.44227850727844864
} | C24H28ClN7O3S2 | ['[16*]c1ccccc1S(=O)(=O)C(C)C', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N1C[C@@H]2CN(C)C[C@@H]2C1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]2CN(C)C[C@@H]2C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C)C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14... |
O=C(NCc1c(Cl)cccc1Cl)c1ccc2nnsc2c1 | {
"ESOL (logS)": -6.3016608000000005,
"LogP": 3.9281000000000015,
"Molecular Weight": 338.21900000000005,
"QED": 0.7872646768933551
} | C14H9Cl2N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl', '[16*]c1ccc2nnsc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nnsc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
Cc1cccc(-c2oc(C)nc2C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c1 | {
"ESOL (logS)": -8.104701200000001,
"LogP": 3.065940000000001,
"Molecular Weight": 422.4450000000002,
"QED": 0.4844329816945225
} | C21H22N6O4 | ['[16*]c1cccc(C)c1', '[14*]c1nc(C)oc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ncc([14*])n1', '[8*]C[8*]', '[14*]c1coc([14*])n1', '[8*]C(C)(C)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)oc1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1ncc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[8*]C(C)(C)O', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1nc(C)o... |
O=C(Nc1ccnn1Cc1cccc(Cl)c1)c1cnns1 | {
"ESOL (logS)": -6.014435400000002,
"LogP": 2.688600000000001,
"Molecular Weight": 319.77700000000004,
"QED": 0.8021395777584851
} | C13H10ClN5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[16*]c1cccc(Cl)c1', '[14*]c1cnns1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CN(C)C(=O)CNS(=O)(=O)c1cn(C)nc1N | {
"ESOL (logS)": -2.8644474000000013,
"LogP": -1.631199999999998,
"Molecular Weight": 261.307,
"QED": 0.6757360175985009
} | C8H15N5O3S | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)nc1N'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)nc1N', ['5', '12']]] |
Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2Cc1ccccc1 | {
"ESOL (logS)": -5.012920600000001,
"LogP": 3.131520000000002,
"Molecular Weight": 309.36499999999995,
"QED": 0.8552989066279867
} | C19H19NO3 | ['[8*]CN1C(=O)C2(OCCCO2)c2cc(C)ccc21', '[16*]c1ccccc1'] | [['[8*]CN1C(=O)C2(OCCCO2)c2cc(C)ccc21', '[16*]c1ccccc1', ['8', '16']]] |
CCS(=O)(=O)NCc1cn2c(C)cccc2n1 | {
"ESOL (logS)": -4.7223,
"LogP": 1.0820199999999995,
"Molecular Weight": 253.32700000000003,
"QED": 0.8865558876296876
} | C11H15N3O2S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2c(C)cccc2n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[14*]c1cn2c(C)cccc2n1', ['8', '14']]] |
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)[C@H]2CC[C@H](Oc3ccc(F)cc3)CC2)n1 | {
"ESOL (logS)": -10.473830000000003,
"LogP": 5.035100000000004,
"Molecular Weight": 442.53500000000025,
"QED": 0.6477575578558944
} | C24H31FN4O3 | ['[8*]C(C)C', '[10*]N1C(=O)OC[C@@H]1[13*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*][C@H]([8*])C', '[15*][C@H]1CC[C@H]([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]C(C)C', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[4*][C@H]([8*])C', '[15*][C@H]1CC[C@H]([15*])CC1', [... |
COc1cc(OC)cc(C(=O)NCC(C)(OC)c2ccccc2F)c1 | {
"ESOL (logS)": -8.8185282,
"LogP": 3.134500000000002,
"Molecular Weight": 347.38599999999997,
"QED": 0.8359914788878838
} | C19H22FNO4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])([8*])C', '[3*]OC', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])([8*])C', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC([4*])([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[... |
COc1cc(N)ccc1NC(=O)c1ccccc1OC | {
"ESOL (logS)": -5.6914138,
"LogP": 2.5383000000000004,
"Molecular Weight": 272.30400000000003,
"QED": 0.8387578847822214
} | C15H16N2O3 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
N#Cc1ccc(-c2noc(-c3cnn(-c4ccccc4F)c3)n2)nc1 | {
"ESOL (logS)": -5.545148000000001,
"LogP": 2.9950800000000006,
"Molecular Weight": 332.29800000000006,
"QED": 0.5723355412626805
} | C17H9FN6O | ['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1F'] | [['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']], ['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[9*]n1cc([16*])cn1', ['14', '16']]] |
O=C(COc1ccc(F)cc1)NCc1csc(C2CC2)n1 | {
"ESOL (logS)": -7.647968400000001,
"LogP": 2.854800000000001,
"Molecular Weight": 306.3620000000001,
"QED": 0.8925898721255989
} | C15H15FN2O2S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCCCC1(C)Nc2cc(OC)ccc2N(CCCC#N)C1=O | {
"ESOL (logS)": -8.980604800000002,
"LogP": 3.706380000000002,
"Molecular Weight": 315.4170000000001,
"QED": 0.7790635850496312
} | C18H25N3O2 | ['[8*]CCCC', '[13*]C1(C)Nc2cc([16*])ccc2N(CCCC#N)C1=O', '[3*]OC'] | [['[3*]OC', '[13*]C1(C)Nc2cc([16*])ccc2N(CCCC#N)C1=O', ['3', '16']], ['[8*]CCCC', '[13*]C1(C)Nc2cc([16*])ccc2N(CCCC#N)C1=O', ['8', '13']]] |
Cc1nnc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)o2)s1 | {
"ESOL (logS)": -6.0287472,
"LogP": 2.5246200000000005,
"Molecular Weight": 349.39300000000003,
"QED": 0.7763162003594601
} | C14H11N3O4S2 | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(S(=O)(=O)c2ccccc2)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(S(=O)(=O)c2ccccc2)o1', ['6', '14']]] |
CCN(CC)S(=O)(=O)c1ccc(C(=O)N(C)c2ccccc2)cc1 | {
"ESOL (logS)": -8.116033400000001,
"LogP": 2.9937000000000014,
"Molecular Weight": 346.452,
"QED": 0.8078149963062335
} | C18H22N2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1ncc2c1CCCC2 | {
"ESOL (logS)": -7.820671200000006,
"LogP": 5.350800000000006,
"Molecular Weight": 438.65600000000035,
"QED": 0.691929400248598
} | C28H42N2O2 | ['[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C', '[6*]C(=O)C[8*]', '[9*]n1ncc2c1CCCC2'] | [['[6*]C(=O)C[8*]', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C', ['6', '15']], ['[6*]C(=O)C[8*]', '[9*]n1ncc2c1CCCC2', ['8', '9']]] |
O=C(Nc1ccc(F)cc1)c1nnc(CSc2ncn[nH]2)s1 | {
"ESOL (logS)": -6.5056744,
"LogP": 2.3399,
"Molecular Weight": 336.37699999999995,
"QED": 0.6943071654008639
} | C12H9FN6OS2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[14*]c1nnc([14*])s1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']]] |
COc1ccc(C(=O)c2[nH]c(N)c(C(=O)NCCc3c[nH]c4ccccc34)c2-c2ccc(Br)cc2)cc1 | {
"ESOL (logS)": -12.291651600000003,
"LogP": 5.719800000000004,
"Molecular Weight": 557.4480000000002,
"QED": 0.18291292334064466
} | C29H25BrN4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[14*]c1[nH]c(N)c([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C([6*])=O', '[14*]c1[nH]c(N)c([16*])c1[16*]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(N)c([16*])c1[16*]', ['6', '16']... |
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2N=C=S | {
"ESOL (logS)": -3.244036800000001,
"LogP": 2.4830000000000005,
"Molecular Weight": 209.31400000000002,
"QED": 0.4902440135613678
} | C11H15NOS | ['CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2N=C=S'] | [] |
O=C(O)COc1ccc(=O)n(-c2ccccc2)n1 | {
"ESOL (logS)": -4.3689934,
"LogP": 0.6959,
"Molecular Weight": 246.222,
"QED": 0.8581178648241045
} | C12H10N2O4 | ['[4*]CC(=O)O', '[3*]O[3*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])ccc1=O', ['3', '14']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)c1ccc(OCCCC(=O)Nc2nnc(C3CC3)s2)cc1 | {
"ESOL (logS)": -9.591582800000001,
"LogP": 3.4158000000000017,
"Molecular Weight": 345.42400000000004,
"QED": 0.5855238493505323
} | C17H19N3O3S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.310286600000001,
"LogP": 4.8106000000000035,
"Molecular Weight": 354.45300000000003,
"QED": 0.5126553071353218
} | C24H22N2O | ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(-c2cc(CNC(=O)c3snnc3C)no2)cc1 | {
"ESOL (logS)": -6.013256200000001,
"LogP": 2.7399400000000007,
"Molecular Weight": 314.37,
"QED": 0.8005521109482385
} | C15H14N4O2S | ['[16*]c1ccc(C)cc1', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1snnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1snnc1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1nc(CNC(=O)c2ccc3c(c2)CCO3)c(C)s1 | {
"ESOL (logS)": -5.1715556,
"LogP": 2.6248400000000007,
"Molecular Weight": 288.37199999999996,
"QED": 0.9442867639220865
} | C15H16N2O2S | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCO2', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
CS(=O)(=O)NCCn1nc(-c2ccc(Cl)cc2)ccc1=O | {
"ESOL (logS)": -5.8774436,
"LogP": 1.1129,
"Molecular Weight": 327.79300000000006,
"QED": 0.891745580181008
} | C13H14ClN3O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCN1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 | {
"ESOL (logS)": -2.7217700000000025,
"LogP": -1.4021999999999972,
"Molecular Weight": 334.38000000000017,
"QED": 0.6890033111462358
} | C15H22N6O3 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
COc1cc(NC(=O)c2ccc3snnc3c2)cc(OC)c1 | {
"ESOL (logS)": -6.158498800000001,
"LogP": 2.9608000000000008,
"Molecular Weight": 315.3540000000001,
"QED": 0.801032828091448
} | C15H13N3O3S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2snnc2c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2snnc2c1', ['6', '16']]] |
COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCCC1CN(C)C(C)(C)CO1 | {
"ESOL (logS)": -11.045944800000006,
"LogP": 5.566900000000006,
"Molecular Weight": 491.4190000000004,
"QED": 0.46375029893390735
} | C24H28Cl2N4O3 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', '[3*]O[3*]', '[4*]CC[8*]', '[13*]C1CN(C)C(C)(C)CO1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[4*]CC[8*]', '[13*]C1CN(C)C(C)(... |
Cc1c(-c2cn(Cc3ccccc3)c(=O)c3c2CCCC3)c2cc(F)ccc2n1CC(=O)O | {
"ESOL (logS)": -9.071345800000003,
"LogP": 4.929220000000004,
"Molecular Weight": 444.5060000000002,
"QED": 0.4748018052207488
} | C27H25FN2O3 | ['[9*]n1c(C)c([16*])c2cc(F)ccc21', '[9*]n1cc([16*])c2c(c1=O)CCCC2', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC(=O)O'] | [['[8*]C[8*]', '[9*]n1cc([16*])c2c(c1=O)CCCC2', ['8', '9']], ['[8*]CC(=O)O', '[9*]n1c(C)c([16*])c2cc(F)ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(C)c([16*])c2cc(F)ccc21', '[9*]n1cc([16*])c2c(c1=O)CCCC2', ['16', '16']]] |
COCCC(C)NC(=O)Nc1ccc(OC)cc1Cl | {
"ESOL (logS)": -7.5518188,
"LogP": 2.895100000000001,
"Molecular Weight": 286.759,
"QED": 0.8452151647830011
} | C13H19ClN2O3 | ['[3*]OC', '[4*]CCC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']]] |
CC(=O)NCC(C)OC(=O)c1ccc2nc(C)ccc2c1 | {
"ESOL (logS)": -5.6467628,
"LogP": 2.22462,
"Molecular Weight": 286.331,
"QED": 0.8750710013245281
} | C16H18N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2nc(C)ccc2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)ccc2c1', ['6', '16']]] |
CC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4ccccc4n3)C2)cc1 | {
"ESOL (logS)": -7.221637800000002,
"LogP": 3.893200000000002,
"Molecular Weight": 381.43900000000014,
"QED": 0.4995021144079594
} | C23H19N5O | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', '[14*]c1ncc2ccccc2n1'] | [['[5*]N1CC([15*])C1', '[14*]c1ncc2ccccc2n1', ['5', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1nccnc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCc1cccn1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -8.663390600000003,
"LogP": 4.876900000000004,
"Molecular Weight": 373.37800000000004,
"QED": 0.6580736017356601
} | C20H18F3N3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cccc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[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*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cccc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']],... |
O=C(CCSc1ccccn1)Nc1cccc(Cn2cnnc2)c1 | {
"ESOL (logS)": -8.453077800000003,
"LogP": 2.8423000000000016,
"Molecular Weight": 339.4240000000001,
"QED": 0.6702024614121829
} | C17H17N5OS | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cnnc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cnnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
COc1ccc(CNC(=O)c2cc(C)nc(N3CCCCC3)n2)cc1 | {
"ESOL (logS)": -6.964417000000002,
"LogP": 2.7139200000000008,
"Molecular Weight": 340.42700000000013,
"QED": 0.9063399887169489
} | C19H24N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCc1ccccc1NC(=O)c1sc(-c2ccccn2)nc1C | {
"ESOL (logS)": -7.713102600000002,
"LogP": 3.9122200000000023,
"Molecular Weight": 339.42,
"QED": 0.7652480519815766
} | C18H17N3O2S | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc(C)c([14*])s1', '[14*]c1ccccn1', ['14', '14']]] |
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F | {
"ESOL (logS)": -8.475872400000005,
"LogP": 6.576100000000006,
"Molecular Weight": 528.5370000000001,
"QED": 0.4265424696021493
} | C27H30F6N2O2 | ['[15*][C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C', ['6', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8'... |
CCn1c(CNc2ccc(F)c(F)c2)nc2ccccc21 | {
"ESOL (logS)": -6.803635600000002,
"LogP": 3.946500000000002,
"Molecular Weight": 287.313,
"QED": 0.7871967172776421
} | C16H15F2N3 | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
Cc1cc(Cl)ccc1NC(=O)N(Cc1ccccc1)Cc1ccccc1 | {
"ESOL (logS)": -9.376344800000004,
"LogP": 5.882720000000004,
"Molecular Weight": 364.8760000000001,
"QED": 0.6017039362731841
} | C22H21ClN2O | ['[16*]c1ccc(Cl)cc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '... |
Cl.Cn1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21 | {
"ESOL (logS)": -4.5661662,
"LogP": 2.4241,
"Molecular Weight": 319.83599999999996,
"QED": 0.9228072200475314
} | C17H22ClN3O | ['Cl', '[16*]c1cn(C)c2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CN2CCC1CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CN2CCC1CC2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
CNC(=O)CNC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1 | {
"ESOL (logS)": -5.752101,
"LogP": 2.0103199999999997,
"Molecular Weight": 346.38700000000006,
"QED": 0.7587053402249595
} | C16H15FN4O2S | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', ['6', '14']], ['[9*]n1nc(C)c2cc([14*])sc21', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccccc3s1)c1c(O)ccc(Cl)c12 | {
"ESOL (logS)": -10.711570200000006,
"LogP": 7.830700000000007,
"Molecular Weight": 576.1660000000002,
"QED": 0.2309325678699618
} | C31H34ClN5O2S | ['[4*]CC(C)(C)C', '[5*]N1CCC2(CC1)CN([5*])c1c(O)ccc(Cl)c12', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)C', '[5*]N1CCC2(CC1)CN([5*])c1c(O)ccc(Cl)c12', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[5*]N1CCC2(CC1)CN([5*])c1c(O)ccc(Cl)c12', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc... |
CC1CCC(N(C)C(=O)C(C)NC(=O)c2ccoc2)CC1 | {
"ESOL (logS)": -5.882799800000001,
"LogP": 2.4350000000000005,
"Molecular Weight": 292.3790000000001,
"QED": 0.9267783083787016
} | C16H24N2O3 | ['[15*]C1CCC(C)CC1', '[5*]N([5*])C', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CN1C[C@@H](CO)O[C@@H](n2cnc3c(N4CCOCC4)ncnc32)C1 | {
"ESOL (logS)": -3.1483280000000002,
"LogP": -0.5155999999999994,
"Molecular Weight": 334.38000000000005,
"QED": 0.802451612011842
} | C15H22N6O3 | ['[13*][C@@H]1CN(C)C[C@H]([13*])O1', '[8*]CO', '[9*]n1cnc2c([14*])ncnc21', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[13*][C@@H]1CN(C)C[C@H]([13*])O1', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1CN(C)C[C@H]([13*])O1', ['9', '13']]] |
Cn1cccc1C(C#N)(CC#N)c1cccc(F)c1C#N | {
"ESOL (logS)": -5.2597192,
"LogP": 2.759240000000001,
"Molecular Weight": 278.29,
"QED": 0.8657289774147185
} | C16H11FN4 | ['[14*]c1cccn1C', '[8*]C([8*])(C#N)CC#N', '[16*]c1cccc(F)c1C#N'] | [['[8*]C([8*])(C#N)CC#N', '[14*]c1cccn1C', ['8', '14']], ['[8*]C([8*])(C#N)CC#N', '[16*]c1cccc(F)c1C#N', ['8', '16']]] |
O=C(Nc1cccc(-n2cnnn2)c1)c1cc2ccccc2c(=O)s1 | {
"ESOL (logS)": -5.26651,
"LogP": 2.4895000000000005,
"Molecular Weight": 349.3750000000001,
"QED": 0.6136315667946874
} | C17H11N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1', '[14*]c1cc2ccccc2c(=O)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)s1', ['6', '14']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=C1CCC(NC(=O)c2cccc(COc3cccc(F)c3)c2)CN1 | {
"ESOL (logS)": -6.852947,
"LogP": 2.4131,
"Molecular Weight": 342.37000000000006,
"QED": 0.8768302456925158
} | C19H19FN2O3 | ['[15*]C1CCC(=O)NC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCC(=O)NC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCC1(C)CCCN(C(=O)NCC2CN3CCCCC3CO2)C1 | {
"ESOL (logS)": -5.3522642000000005,
"LogP": 2.4614000000000003,
"Molecular Weight": 323.4810000000001,
"QED": 0.8676087767929984
} | C18H33N3O2 | ['[8*]CC', '[5*]N1CCCC([15*])(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C([1*])=O', '[5*]N1CCCC([15*])(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']], ['[8*]CC', '[5*]N1CCCC([15*])(C)C1', ['8', '15']]] |
COc1ccc(O)c(-c2sc(N=C(N)N)nc2-c2ccccc2)c1 | {
"ESOL (logS)": -6.3331356,
"LogP": 3.0962000000000014,
"Molecular Weight": 340.408,
"QED": 0.49960736199771394
} | C17H16N4O2S | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[14*]c1nc(N=C(N)N)sc1[14*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[14*]c1nc(N=C(N)N)sc1[14*]', '[16*]c1ccc(O)c([16*])c1', ['14', '16']], ['[14*]c1nc(N=C(N)N)sc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CN(CCc1ccc(Cl)c(Cl)c1)C(=O)CCCO | {
"ESOL (logS)": -7.624262,
"LogP": 2.7668000000000013,
"Molecular Weight": 290.19000000000005,
"QED": 0.8748458124798766
} | C13H17Cl2NO2 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[1*]C(=O)CCCO'] | [['[1*]C(=O)CCCO', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
O=C(C#Cc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -4.1401392,
"LogP": 1.6900999999999997,
"Molecular Weight": 336.3510000000001,
"QED": 0.4736009468280551
} | C18H16N4O3 | ['[1*]C(=O)C#Cc1ccccc1', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[N+](=O)[O-]'] | [['[1*]C(=O)C#Cc1ccccc1', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[N+](=O)[O-]', ['5', '14']]] |
CN(C)CCNC(=O)Cc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12 | {
"ESOL (logS)": -8.4571428,
"LogP": 3.4811000000000014,
"Molecular Weight": 383.8790000000001,
"QED": 0.6835524843297366
} | C21H22ClN3O2 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(O)nc2cc(Cl)ccc2c1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(O)nc2cc(Cl)ccc2c1[16*]', ['8', '16']], ['[16*]c1c(O)nc2cc(Cl)ccc2c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
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