smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ncc(Cl)c(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)n1 | {
"ESOL (logS)": -5.284448000000001,
"LogP": 2.4026400000000008,
"Molecular Weight": 339.8040000000001,
"QED": 0.9270483771444539
} | C14H14ClN3O3S | ['[14*]c1nc(C)ncc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)ncc1Cl', ['6', '14']]] |
CCS(=O)(=O)NCCNC(=O)C1(c2ccc(Cl)cc2)CCC1 | {
"ESOL (logS)": -7.9729928,
"LogP": 1.8172000000000001,
"Molecular Weight": 344.86400000000015,
"QED": 0.7407282011774347
} | C15H21ClN2O3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
COC(=O)c1sc(NC(=O)Cc2ccc(C)c(OC)c2)nc1C | {
"ESOL (logS)": -6.875155600000002,
"LogP": 2.736340000000001,
"Molecular Weight": 334.3970000000001,
"QED": 0.8508286472412455
} | C16H18N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)c([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
Oc1ccc(CN2CCN(c3ccccn3)CC2)c2cccnc12 | {
"ESOL (logS)": -5.3247432,
"LogP": 2.6576000000000013,
"Molecular Weight": 320.396,
"QED": 0.8039120830691375
} | C19H20N4O | ['[16*]c1ccc(O)c2ncccc12', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(O)c2ncccc12', ['8', '16']]] |
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)[C@H](N)Cc1c[nH]c2ccccc12 | {
"ESOL (logS)": -13.433529800000002,
"LogP": 2.4084000000000003,
"Molecular Weight": 502.61900000000037,
"QED": 0.15507936740971875
} | C28H34N6O3 | ['[4*][C@H](C[8*])C(N)=O', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C[8*])C(N)=O', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[1*]C(=O)[C@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12... |
COC1C2=C(CCCC2)C(=O)N1CCCOC(C)C | {
"ESOL (logS)": -7.306371799999999,
"LogP": 2.4868000000000006,
"Molecular Weight": 267.36899999999997,
"QED": 0.6940108579154314
} | C15H25NO3 | ['[3*]OC', '[10*]N1C(=O)C2=C(CCCC2)C1[13*]', '[4*]CCC[8*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[10*]N1C(=O)C2=C(CCCC2)C1[13*]', ['3', '13']], ['[4*]CCC[8*]', '[10*]N1C(=O)C2=C(CCCC2)C1[13*]', ['8', '10']]] |
Cc1nc(C)c(CC(=O)N2CCOC(c3ccc(F)cc3)C2)c(=O)[nH]1 | {
"ESOL (logS)": -4.922436,
"LogP": 1.66844,
"Molecular Weight": 345.374,
"QED": 0.9181393422040101
} | C18H20FN3O3 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCOC(=O)c1c(CC)n(Cc2ccccc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3 | {
"ESOL (logS)": -10.671521400000007,
"LogP": 5.886600000000006,
"Molecular Weight": 496.60700000000037,
"QED": 0.31185853246950845
} | C31H32N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c2c3c(ccc21)OC1c2ccc([16*])cc2CCN1C3', '[8*]CC', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[9*]n1c([14*])c([16*])c2c3c(ccc21)OC1c2ccc([16*])cc2CCN1C3', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c2c3c(ccc21)OC1c2ccc([16*])cc2CCN1C3', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c2c3c(ccc21)OC1c2ccc... |
CCOCCNC(=O)NC(C)c1ccc(C)c(F)c1 | {
"ESOL (logS)": -7.274075,
"LogP": 2.530820000000001,
"Molecular Weight": 268.332,
"QED": 0.7789106818223225
} | C14H21FN2O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
COc1ccc(C(=O)N2CC3CNCC(C3)C2)cc1 | {
"ESOL (logS)": -3.5374103999999997,
"LogP": 1.3766999999999998,
"Molecular Weight": 260.33699999999993,
"QED": 0.8731294981777858
} | C15H20N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CC2CNCC(C2)C1'] | [['[1*]C([6*])=O', '[5*]N1CC2CNCC(C2)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=c1c2cc(F)ccc2sn1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.538443600000001,
"LogP": 3.8447000000000013,
"Molecular Weight": 279.723,
"QED": 0.6631747683478341
} | C13H7ClFNOS | ['[9*]n1sc2ccc(F)cc2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[9*]n1sc2ccc(F)cc2c1=O', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
O=C1/C(=C/c2ccc(Br)cc2)NS(=O)(=O)c2ccccc21 | {
"ESOL (logS)": -4.441988000000001,
"LogP": 2.964800000000001,
"Molecular Weight": 364.2200000000001,
"QED": 0.7917683579070129
} | C15H10BrNO3S | ['[7*]=C1NS(=O)(=O)c2ccccc2C1=O', '[7*]=Cc1ccc(Br)cc1'] | [['[7*]=C1NS(=O)(=O)c2ccccc2C1=O', '[7*]=Cc1ccc(Br)cc1', ['7', '7']]] |
O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 | {
"ESOL (logS)": -11.098979200000006,
"LogP": 6.175300000000007,
"Molecular Weight": 525.5710000000004,
"QED": 0.41801212788450703
} | C29H30F3N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[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*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C(F)(F)F', '[1... |
CCCCCCCCCCP(=O)(O)O | {
"ESOL (logS)": -9.762067000000002,
"LogP": 3.304800000000003,
"Molecular Weight": 222.265,
"QED": 0.46453412464795407
} | C10H23O3P | ['CCCCCCCCCCP(=O)(O)O'] | [] |
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCC(CCCO)CC1 | {
"ESOL (logS)": -6.615928800000001,
"LogP": 2.2596,
"Molecular Weight": 330.3840000000001,
"QED": 0.8802347215024654
} | C18H22N2O4 | ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1ccco1', '[5*]N1CCC([15*])CC1', '[8*]CCCO'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[8*]CCCO', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1ccco1', ['14', '14']]] |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(Cc1ccc(OC)c(OCCCOC)c1)C(C)C | {
"ESOL (logS)": -17.3459116,
"LogP": 2.9516000000000018,
"Molecular Weight": 481.6780000000003,
"QED": 0.2768361149783388
} | C26H47N3O5 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)[C@H](C)C[C@H](O)[C@@H](N)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]OC', '[4*]C(C)C'] | [['[1*]C(=O)[C@H](C)C[C@H](O)[C@@H](N)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C... |
CC1CCN(C(=O)CN(C)S(=O)(=O)c2cccs2)CC1 | {
"ESOL (logS)": -5.5230506,
"LogP": 1.6270999999999998,
"Molecular Weight": 316.4480000000001,
"QED": 0.84809565895091
} | C13H20N2O3S2 | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccs1', ['5', '12']]] |
CN(C1CCCC1)C(C)(C)C(=O)NCCS(C)(=O)=O | {
"ESOL (logS)": -6.2547858,
"LogP": 0.8002000000000007,
"Molecular Weight": 290.42900000000003,
"QED": 0.7856007604235675
} | C13H26N2O3S | ['[5*]N([5*])C', '[15*]C1CCCC1', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[4*]CCS(C)(=O)=O'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*]CCS(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCCC1', ['5', '15']]] |
CCC(C)COc1ccc(S(=O)(=O)N(C)C)cc1 | {
"ESOL (logS)": -7.252502399999999,
"LogP": 2.3618000000000006,
"Molecular Weight": 271.38199999999995,
"QED": 0.7976767962503574
} | C13H21NO3S | ['[4*]CC(C)CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CC(C)CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
c1cnc(N2CCOC3CN(Cc4cc[nH]n4)CC32)cn1 | {
"ESOL (logS)": -3.5555607999999994,
"LogP": 0.2892999999999997,
"Molecular Weight": 286.339,
"QED": 0.8743150409356851
} | C14H18N6O | ['[14*]c1cnccn1', '[5*]N1CC2OCCN([5*])C2C1', '[4*]C[8*]', '[14*]c1cc[nH]n1'] | [['[4*]C[8*]', '[5*]N1CC2OCCN([5*])C2C1', ['4', '5']], ['[5*]N1CC2OCCN([5*])C2C1', '[14*]c1cnccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']]] |
CC1=C(CNc2ncc3c(n2)CCN3c2ccccc2)[C@H](C)N=N1 | {
"ESOL (logS)": -6.662410000000002,
"LogP": 3.711000000000003,
"Molecular Weight": 320.40000000000003,
"QED": 0.9323369886903647
} | C18H20N6 | ['[4*]CC1=C(C)N=N[C@H]1C', '[5*]N[5*]', '[5*]N1CCc2nc([14*])ncc21', '[16*]c1ccccc1'] | [['[4*]CC1=C(C)N=N[C@H]1C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])ncc21', ['5', '14']], ['[5*]N1CCc2nc([14*])ncc21', '[16*]c1ccccc1', ['5', '16']]] |
CCCCCCC1=C/C(=C\c2cccc3ccccc23)c2ccccc21 | {
"ESOL (logS)": -11.259776800000004,
"LogP": 7.747800000000008,
"Molecular Weight": 338.4940000000001,
"QED": 0.40299567175675866
} | C26H26 | ['[7*]=C1C=C(CCCCCC)c2ccccc21', '[7*]=Cc1cccc2ccccc12'] | [['[7*]=C1C=C(CCCCCC)c2ccccc21', '[7*]=Cc1cccc2ccccc12', ['7', '7']]] |
O=C(c1cccc(COc2ccccn2)c1)N1CCCCC1 | {
"ESOL (logS)": -6.510115000000002,
"LogP": 3.2867000000000015,
"Molecular Weight": 296.3700000000001,
"QED": 0.8692012997759061
} | C18H20N2O2 | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)CCN(C(=O)c1cccs1)c1nc2ccccc2o1 | {
"ESOL (logS)": -7.144759000000001,
"LogP": 3.0992000000000015,
"Molecular Weight": 330.36500000000007,
"QED": 0.6721956056649873
} | C16H14N2O4S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[14*]c1nc2ccccc2o1'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cc1c(O)cc2oc3oc4cc(O)ccc4c3c(=O)c2c1O | {
"ESOL (logS)": -3.059250600000001,
"LogP": 3.117620000000001,
"Molecular Weight": 298.25000000000006,
"QED": 0.4605323584661158
} | C16H10O6 | ['Cc1c(O)cc2oc3oc4cc(O)ccc4c3c(=O)c2c1O'] | [] |
CC(OC(=O)c1cc2ccccc2o1)C(=O)Nc1ccc(Cl)cn1 | {
"ESOL (logS)": -6.850550800000001,
"LogP": 3.6652000000000022,
"Molecular Weight": 344.75399999999996,
"QED": 0.7302179704187796
} | C17H13ClN2O4 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
CCc1nc2ccccc2c(=O)n1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.425300000000001,
"LogP": 4.772100000000002,
"Molecular Weight": 444.33500000000004,
"QED": 0.5717133411112939
} | C19H14F6N4O2 | ['[8*]CC', '[1*]C(=O)Nn1c([14*])nc2ccccc2c1=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)Nn1c([14*])nc2ccccc2c1=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[8*]CC', '[1*]C(=O)Nn1c([14*])nc2ccccc2c1=O', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
O=C(O)c1ccc(NCc2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -5.8030144,
"LogP": 2.725600000000001,
"Molecular Weight": 271.272,
"QED": 0.8945194994442015
} | C15H13NO4 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCC(NC(=O)c1ccc(C)c(C)c1)c1nc(C)cs1 | {
"ESOL (logS)": -6.8123390000000015,
"LogP": 3.949460000000003,
"Molecular Weight": 288.41599999999994,
"QED": 0.9252627256865246
} | C16H20N2OS | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[4*]C([8*])CC', '[14*]c1nc(C)cs1', ['8', '14']]] |
Brc1ccc2c(c1)C(c1ccccn1)NCC2 | {
"ESOL (logS)": -4.114787200000001,
"LogP": 3.079200000000002,
"Molecular Weight": 289.17600000000004,
"QED": 0.8723724043670438
} | C14H13BrN2 | ['Brc1ccc2c(c1)C(c1ccccn1)NCC2'] | [] |
CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O)CN[C@@H]2[C@H](C)O)O[C@H](CO)[C@H]1O[C@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -7.501176000000006,
"LogP": -5.939499999999994,
"Molecular Weight": 715.6550000000007,
"QED": 0.08495740623168853
} | C28H45NO20 | ['[3*]OC', '[13*][C@H]1O[C@H]([13*])[C@H](O)[C@@H]([15*])[C@@H]1[15*]', '[3*]O[3*]', '[13*][C@H]1NC[C@H](O)[C@@H]1[15*]', '[8*][C@H](C)O', '[8*]CO', '[3*]O[3*]', '[13*][C@H]1OC[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H]... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)[C@@H]([15*])[C@@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC[C@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['... |
CSc1nc(N)nc2c1ncn2C1CC(O)C(CO)S1 | {
"ESOL (logS)": -3.5183806000000004,
"LogP": 0.4877000000000001,
"Molecular Weight": 313.4080000000001,
"QED": 0.5544834000752004
} | C11H15N5O2S2 | ['[11*]SC', '[9*]n1cnc2c([14*])nc(N)nc21', '[13*]C1CC(O)C([13*])S1', '[8*]CO'] | [['[8*]CO', '[13*]C1CC(O)C([13*])S1', ['8', '13']], ['[9*]n1cnc2c([14*])nc(N)nc21', '[13*]C1CC(O)C([13*])S1', ['9', '13']], ['[11*]SC', '[9*]n1cnc2c([14*])nc(N)nc21', ['11', '14']]] |
COc1ccc(C)cc1C(C)Nc1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -7.036666400000001,
"LogP": 3.275620000000001,
"Molecular Weight": 284.35900000000004,
"QED": 0.8852724709076243
} | C17H20N2O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
Cc1cc(Cl)ccc1NC(=O)CN(C)S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2 | {
"ESOL (logS)": -7.3975832000000015,
"LogP": 2.5469399999999993,
"Molecular Weight": 437.90500000000026,
"QED": 0.7474573449586858
} | C19H20ClN3O5S | ['[16*]c1ccc(Cl)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1C', ['5', '16']]] |
O=C1Cc2ccccc2N1C1CCN([C@@H]2CC[C@@H]3CCCc4cccc2c43)CC1 | {
"ESOL (logS)": -6.731454800000005,
"LogP": 4.995100000000005,
"Molecular Weight": 386.53900000000016,
"QED": 0.7254640335473596
} | C26H30N2O | ['O=C1Cc2ccccc2N1C1CCN([C@@H]2CC[C@@H]3CCCc4cccc2c43)CC1'] | [] |
C=CCN(CC=C)C(=O)c1cccc(NC(=O)c2ccccc2)c1 | {
"ESOL (logS)": -9.172883400000002,
"LogP": 3.7531000000000025,
"Molecular Weight": 320.392,
"QED": 0.7898737004698688
} | C20H20N2O2 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c... |
CCOS(=O)(=O)/C=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1 | {
"ESOL (logS)": -11.571036600000003,
"LogP": 4.608520000000004,
"Molecular Weight": 413.4950000000001,
"QED": 0.4768555680466278
} | C22H23NO5S | ['[4*]CC', '[3*]OS(=O)(=O)/C=C/c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1'] | [['[3*]OS(=O)(=O)/C=C/c1ccc([16*])cc1', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[3*]OS(=O)(=O)/C=C/c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@... | {
"ESOL (logS)": -73.83835869999992,
"LogP": -11.526930000000055,
"Molecular Weight": 3192.632999999992,
"QED": 0.009576373199918834
} | C147H223N39O41 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCCNC(=O)CC[... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5... |
O=C(/C=C/c1ccccc1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1 | {
"ESOL (logS)": -9.159911400000002,
"LogP": 4.4928000000000035,
"Molecular Weight": 394.42700000000025,
"QED": 0.3367416083979134
} | C22H22N2O5 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[3*]O[3*]', '[15*]C1([15*])CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1([15*])CCCCC1', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
COc1ccc(CN2OC(C)(C)[C@H]3COc4ccc5c(=O)c(-c6ccccc6)c(C)oc5c4[C@H]32)cc1 | {
"ESOL (logS)": -9.215310400000005,
"LogP": 6.052720000000006,
"Molecular Weight": 483.56400000000025,
"QED": 0.35204353701273106
} | C30H29NO5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CN1OC(C)(C)[C@H]2COc3ccc4c(=O)c([16*])c(C)oc4c3[C@H]21', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CN1OC(C)(C)[C@H]2COc3ccc4c(=O)c([16*])c(C)oc4c3[C@H]21', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CN1OC(C)(C)[C@H]2COc3ccc4c(=O)c([16*])c(C)oc4c3[C@H]21', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)N(CC(N)=O)C(=O)c1ccc2ccccc2c1O | {
"ESOL (logS)": -5.4304712,
"LogP": 1.8813,
"Molecular Weight": 286.3310000000001,
"QED": 0.8997437322778994
} | C16H18N2O3 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1O', ['6', '16']]] |
O=C(CCn1ccc(=O)[nH]c1=O)NCc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -5.0297874,
"LogP": 0.11939999999999978,
"Molecular Weight": 313.317,
"QED": 0.6206488992912736
} | C15H15N5O3 | ['[1*]C(=O)CC[8*]', '[9*]n1ccc(=O)[nH]c1=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CC(C)=CCCC(C)Cc1scnc1C(=O)Nc1nccs1 | {
"ESOL (logS)": -9.713534600000003,
"LogP": 4.776900000000003,
"Molecular Weight": 335.49800000000005,
"QED": 0.7410517529009946
} | C16H21N3OS2 | ['[7*]=C(C)C', '[7*]=CCCC(C)C[8*]', '[14*]c1ncsc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[7*]=C(C)C', '[7*]=CCCC(C)C[8*]', ['7', '7']], ['[7*]=CCCC(C)C[8*]', '[14*]c1ncsc1[14*]', ['8', '14']]] |
CN(C)C(=O)c1ccc(Cl)c(NC(=O)c2cccnc2N(C)C)c1 | {
"ESOL (logS)": -6.355984600000001,
"LogP": 2.7551000000000014,
"Molecular Weight": 346.81800000000004,
"QED": 0.9240756648085579
} | C17H19ClN4O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
COCCN(CCOC)S(=O)(=O)c1c(C)cc(-n2ncc(=O)[nH]c2=O)cc1C | {
"ESOL (logS)": -8.350619800000002,
"LogP": -0.1788599999999989,
"Molecular Weight": 412.46800000000013,
"QED": 0.6058985358356597
} | C17H24N4O6S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[12*]S(=O)(=O)c1c(C)cc([16*])cc1C', '[9*]n1ncc(=O)[nH]c1=O'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)cc([16*])cc1C', ['5', '12']], ['[9*]n1ncc(=O)[nH]c1=O', '[12*]S(=O)(=O)c1c(C)cc([16*])cc1C', ['9', '16']]] |
Cc1cc(NC(=O)NCc2ccccc2S(=O)(=O)N(C)C)no1 | {
"ESOL (logS)": -6.1556744000000005,
"LogP": 1.5550199999999998,
"Molecular Weight": 338.3890000000001,
"QED": 0.8605818199222718
} | C14H18N4O4S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N(C)C'] | [['[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(C)C', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(NC(=O)CNC(=O)c2ccco2)cc1Cl | {
"ESOL (logS)": -6.513433200000001,
"LogP": 2.3101000000000003,
"Molecular Weight": 308.721,
"QED": 0.887923978783013
} | C14H13ClN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CCN(CC)P(c1n(C)cc[n+]1C)N(CC)CC.[I-] | {
"ESOL (logS)": -6.330164600000003,
"LogP": -1.5255999999999945,
"Molecular Weight": 398.273,
"QED": 0.3149670108547103
} | C13H28IN4P | ['CCN(CC)P(c1n(C)cc[n+]1C)N(CC)CC', '[I-]'] | [] |
Cn1cnnc1SCc1c(F)cccc1Cl | {
"ESOL (logS)": -5.2208072,
"LogP": 2.8999000000000015,
"Molecular Weight": 257.721,
"QED": 0.7924817858650497
} | C10H9ClFN3S | ['[14*]c1nncn1C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
COc1cccc(C(=O)Nc2cc(F)ccc2-n2cccn2)c1OC | {
"ESOL (logS)": -7.327287400000001,
"LogP": 3.2809000000000017,
"Molecular Weight": 341.34200000000004,
"QED": 0.7733752606700466
} | C18H16FN3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[9*]n1cccn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc(F)cc1[16*]', ['9', '16']]... |
N#Cc1ccc(OCCSc2nnc(C(F)(F)F)n2N)cc1 | {
"ESOL (logS)": -6.3473958,
"LogP": 2.05348,
"Molecular Weight": 329.307,
"QED": 0.5128941865513592
} | C12H10F3N5OS | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
CC(=O)c1cc(Cl)ccc1OCC(=O)c1[nH]c(C)c(C(C)=O)c1C | {
"ESOL (logS)": -8.596006800000001,
"LogP": 3.9518400000000025,
"Molecular Weight": 347.7980000000001,
"QED": 0.8024928226649164
} | C18H18ClNO4 | ['[6*]C(C)=O', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[4*]CC([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[6*]C(C)=O'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
O=C1OC(OP(=O)(Cc2cccc3ccccc23)OC2OC(=O)c3c(Cl)ccc(Cl)c32)c2c(Cl)ccc(Cl)c21 | {
"ESOL (logS)": -13.3064182,
"LogP": 8.918099999999997,
"Molecular Weight": 624.1960000000003,
"QED": 0.156434443613706
} | C27H15Cl4O7P | ['[8*]CP(=O)(OC1OC(=O)c2c(Cl)ccc(Cl)c21)OC1OC(=O)c2c(Cl)ccc(Cl)c21', '[16*]c1cccc2ccccc12'] | [['[8*]CP(=O)(OC1OC(=O)c2c(Cl)ccc(Cl)c21)OC1OC(=O)c2c(Cl)ccc(Cl)c21', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1oc(-c2ccco2)nc1CN1CCc2cncnc2C1 | {
"ESOL (logS)": -5.1337776,
"LogP": 2.5913200000000005,
"Molecular Weight": 296.33,
"QED": 0.7397265609134823
} | C16H16N4O2 | ['[14*]c1nc([14*])c(C)o1', '[14*]c1ccco1', '[4*]C[8*]', '[5*]N1CCc2cncnc2C1'] | [['[4*]C[8*]', '[5*]N1CCc2cncnc2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[14*]c1ccco1', ['14', '14']]] |
O=C(Nc1ccccc1)Nc1nnc(COc2ccc(Br)cc2Br)s1 | {
"ESOL (logS)": -9.410115600000001,
"LogP": 5.286100000000002,
"Molecular Weight": 484.173,
"QED": 0.5167290870411816
} | C16H12Br2N4O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1Br'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1Br', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '... |
Cc1cc(C(=O)NCCCN2CCCC2=O)c(C)n1Cc1ccco1 | {
"ESOL (logS)": -8.3870276,
"LogP": 2.4885400000000004,
"Molecular Weight": 343.427,
"QED": 0.7855471230358559
} | C19H25N3O3 | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCC1=O', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[4*]CCC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O | {
"ESOL (logS)": -30.426362799999996,
"LogP": -0.3904000000000049,
"Molecular Weight": 1342.9540000000004,
"QED": 0.014450632778984738
} | C67H84ClN15O13 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(Cl)c... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', ... |
N=C(NCCCc1c[nH]cn1)NCCC(c1ccc(F)c(F)c1)c1ccccn1 | {
"ESOL (logS)": -10.620010300000002,
"LogP": 3.351670000000002,
"Molecular Weight": 398.46100000000007,
"QED": 0.2528161382193639
} | C21H24F2N6 | ['[5*]NC(=N)N[5*]', '[4*]CCC[8*]', '[14*]c1c[nH]cn1', '[4*]CCC([8*])[8*]', '[16*]c1ccc(F)c(F)c1', '[14*]c1ccccn1'] | [['[4*]CCC[8*]', '[5*]NC(=N)N[5*]', ['4', '5']], ['[4*]CCC([8*])[8*]', '[5*]NC(=N)N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[4*]CCC([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]CCC([8*])[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CC(C)OCCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21 | {
"ESOL (logS)": -8.2837028,
"LogP": 1.9069,
"Molecular Weight": 396.50900000000007,
"QED": 0.7108735750915292
} | C19H28N2O5S | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21'] | [['[1*]C(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
CC(C)CNc1cc(N2CCN(C)CC2)nc(N)n1 | {
"ESOL (logS)": -4.464592399999999,
"LogP": 0.8785000000000001,
"Molecular Weight": 264.3769999999999,
"QED": 0.8410187627617367
} | C13H24N6 | ['[4*]CC(C)C', '[5*]N[5*]', '[14*]c1cc([14*])nc(N)n1', '[5*]N1CCN(C)CC1'] | [['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(N)n1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[14*]c1cc([14*])nc(N)n1', ['5', '14']]] |
Cc1cnc(CNc2cc(-c3ccc(F)cc3)nc(C)n2)nc1 | {
"ESOL (logS)": -6.401990800000002,
"LogP": 3.3016400000000017,
"Molecular Weight": 309.348,
"QED": 0.8008556587419853
} | C17H16FN5 | ['[14*]c1ncc(C)cn1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ncc(C)cn1', ['8', '14']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCCCOC1CCCc2nc(Nc3ccc(Cl)cc3)sc21 | {
"ESOL (logS)": -9.651251600000002,
"LogP": 5.734200000000004,
"Molecular Weight": 336.88800000000003,
"QED": 0.6833782153244755
} | C17H21ClN2OS | ['[4*]CCCC', '[3*]OC1CCCc2nc([14*])sc21', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC1CCCc2nc([14*])sc21', '[4*]CCCC', ['3', '4']], ['[5*]N[5*]', '[3*]OC1CCCc2nc([14*])sc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CCN1CCC2(CN(C(C)=O)CC23CCN(CC2CC2)CC3)C1=O | {
"ESOL (logS)": -4.9245102,
"LogP": 1.5792999999999995,
"Molecular Weight": 333.47600000000017,
"QED": 0.7875499963255405
} | C19H31N3O2 | ['[8*]CC', '[5*]N1CCC2(CC1)CN([5*])CC21CCN([10*])C1=O', '[1*]C(C)=O', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N1CCC2(CC1)CN([5*])CC21CCN([10*])C1=O', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)CN([5*])CC21CCN([10*])C1=O', ['4', '5']], ['[8*]CC', '[5*]N1CCC2(CC1)CN([5*])CC21CCN([10*])C1=O', ['8', '10']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C(=O)NC(C)(C)C)S(=O)(=O)c1ncnn1C | {
"ESOL (logS)": -3.2309051999999996,
"LogP": -0.1080000000000001,
"Molecular Weight": 274.346,
"QED": 0.8297947833048339
} | C10H18N4O3S | ['[1*]C(=O)C(C)S(=O)(=O)c1ncnn1C', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ncnn1C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
COCCC(=O)N1CCC(Nc2ncc(Cl)cc2F)CC1 | {
"ESOL (logS)": -6.625316200000001,
"LogP": 2.3135000000000003,
"Molecular Weight": 315.7760000000001,
"QED": 0.9057244377424413
} | C14H19ClFN3O2 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1ncc(Cl)cc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncc(Cl)cc1F', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
COc1ccc2c(c1)c(C(=O)CNc1nc(C)cs1)c(C)n2C.I | {
"ESOL (logS)": -8.542504600000004,
"LogP": 4.173040000000004,
"Molecular Weight": 457.33700000000005,
"QED": 0.4617633333479833
} | C17H20IN3O2S | ['[3*]OC', '[16*]c1ccc2c(c1)c([16*])c(C)n2C', '[4*]CC([6*])=O', '[5*]N[5*]', '[14*]c1nc(C)cs1', 'I'] | [['[3*]OC', '[16*]c1ccc2c(c1)c([16*])c(C)n2C', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)c([16*])c(C)n2C', ['6', '16']]] |
CCOc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1 | {
"ESOL (logS)": -7.213636600000002,
"LogP": 3.3263000000000016,
"Molecular Weight": 318.398,
"QED": 0.918418177498022
} | C16H18N2O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC3(CCNCC3)C2)cc1 | {
"ESOL (logS)": -7.040710200000001,
"LogP": 2.1674999999999995,
"Molecular Weight": 429.54600000000033,
"QED": 0.675900457061524
} | C21H27N5O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC2(CCNCC2)C1'] | [['[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*]N1CCC2(CCNCC2)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCOC(=O)CSC(=S)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 | {
"ESOL (logS)": -15.302356000000005,
"LogP": 9.074100000000003,
"Molecular Weight": 550.9150000000003,
"QED": 0.21126866804923625
} | C32H54O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]OC(=S)S[11*]', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@@H]32)C1', '[8*][C@H](C)CCCC(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC(=S)S[11*]', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@@H]32)C1', ['3', '15']], ['[1*]C(=O)C[4*]', '[3*]OC(=S)S[11*]', ['4', '11']], ['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3... |
Cc1ccc(C(CNC(=O)c2ccccc2F)OCCO)cc1 | {
"ESOL (logS)": -8.3045276,
"LogP": 2.6141200000000007,
"Molecular Weight": 317.36000000000007,
"QED": 0.8251352715263512
} | C18H20FNO3 | ['[16*]c1ccc(C)cc1', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CNS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccnc2)c1 | {
"ESOL (logS)": -6.241837800000001,
"LogP": 1.5731000000000002,
"Molecular Weight": 339.80400000000003,
"QED": 0.8651611296283027
} | C14H14ClN3O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O | {
"ESOL (logS)": -19.737502800000005,
"LogP": 7.464100000000008,
"Molecular Weight": 583.729,
"QED": 0.09978429939087172
} | C37H44O4P+ | ['COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O'] | [] |
Cc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)cnc12 | {
"ESOL (logS)": -6.5027626000000005,
"LogP": 2.0638199999999998,
"Molecular Weight": 321.38,
"QED": 0.7822191877041023
} | C19H19N3O2 | ['[9*]n1cnc2c(C)cccc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(C)cccc2c1=O', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Br)c(C)c3)CC2)n1 | {
"ESOL (logS)": -9.701140200000001,
"LogP": 3.756840000000003,
"Molecular Weight": 556.5050000000001,
"QED": 0.5861030135594005
} | C27H34BrN5O3 | ['[14*]c1cc([16*])cc(C)n1', '[1*]C([6*])=O', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)CC[C@@H]1[13*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(Br)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1C(=O)CC[C@@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cc(C)n1', ['6', '16']], ['[4*... |
C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(F)cc1 | {
"ESOL (logS)": -7.238445000000002,
"LogP": 3.6944000000000026,
"Molecular Weight": 372.4150000000001,
"QED": 0.8898266548760736
} | C21H22F2N2O2 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCNC(=O)c1cc(Cl)ccc1Br | {
"ESOL (logS)": -4.612596800000001,
"LogP": 2.8522000000000016,
"Molecular Weight": 262.534,
"QED": 0.8723187597333154
} | C9H9BrClNO | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Br', ['6', '16']]] |
O=C1CCNC(=O)CC1 | {
"ESOL (logS)": -0.33931459999999974,
"LogP": -0.14440000000000008,
"Molecular Weight": 127.14299999999999,
"QED": 0.4917864686862864
} | C6H9NO2 | ['O=C1CCNC(=O)CC1'] | [] |
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCC[C@H](c2[nH]ncc2-c2ccccc2)C1 | {
"ESOL (logS)": -5.854936,
"LogP": 1.7104199999999998,
"Molecular Weight": 393.44700000000006,
"QED": 0.6258386648672335
} | C21H23N5O3 | ['[16*]c1c(C)[nH]c(=O)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]([15*])C1', '[14*]c1[nH]ncc1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)[nH]c(=O)[nH]c1=O', ['8', '16']], ['[14*]c1[nH]ncc1[16*]', '[5*]N1CCC[C@H]([15*])C1', ['14', '15']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CC1CCCC(N(C)C(=O)Nc2ccc(OCC(N)=O)cc2)C1 | {
"ESOL (logS)": -6.823964000000001,
"LogP": 2.5931000000000006,
"Molecular Weight": 319.4050000000001,
"QED": 0.8745500385469185
} | C17H25N3O3 | ['[15*]C1CCCC(C)C1', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCC(C)C1', ['5', '15']]] |
C#CCNCC(=O)Nc1nnc(C2CC2)o1 | {
"ESOL (logS)": -4.511667399999999,
"LogP": 0.10829999999999962,
"Molecular Weight": 220.23199999999997,
"QED": 0.5434487472149926
} | C10H12N4O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
CC1COCC(C)N1CC(=O)NC1(C#N)CCCCC1 | {
"ESOL (logS)": -4.3682972,
"LogP": 1.4382799999999998,
"Molecular Weight": 279.384,
"QED": 0.8486913997849472
} | C15H25N3O2 | ['[5*]N1C(C)COCC1C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1(C#N)CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C', ['4', '5']], ['[15*]C1(C#N)CCCCC1', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(S(=O)(=O)N2CCc3ccc(N)cc32)c(C)c1 | {
"ESOL (logS)": -4.592209000000001,
"LogP": 2.6370400000000007,
"Molecular Weight": 302.39900000000006,
"QED": 0.8674262051619449
} | C16H18N2O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1C', '[5*]N1CCc2ccc(N)cc21'] | [['[5*]N1CCc2ccc(N)cc21', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']]] |
COc1cccc(OCC(=O)Nc2cccc(NC(C)=O)c2)c1 | {
"ESOL (logS)": -7.5157072000000005,
"LogP": 2.671100000000001,
"Molecular Weight": 314.34100000000007,
"QED": 0.8592009217160939
} | C17H18N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1... |
Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3ccc(Cl)cc3)[nH]c12 | {
"ESOL (logS)": -9.758209,
"LogP": 4.993820000000003,
"Molecular Weight": 471.95200000000017,
"QED": 0.32353369248980013
} | C25H22ClN7O | ['[14*]c1cc2cc([16*])cc(C)c2[nH]1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1cn(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2cc([16*])cc(C)c2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])cc(C)c2[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[1... |
N[C@H]1C[C@@H](N2Cc3cnn(-c4ncccn4)c3C2)CCO[C@@H]1c1cc(F)ccc1F | {
"ESOL (logS)": -5.666483800000001,
"LogP": 2.5037000000000003,
"Molecular Weight": 412.44400000000013,
"QED": 0.7119560634848073
} | C21H22F2N6O | ['[13*][C@H]1OCC[C@H]([15*])C[C@@H]1N', '[5*]N1Cc2cnn([9*])c2C1', '[14*]c1ncccn1', '[16*]c1cc(F)ccc1F'] | [['[5*]N1Cc2cnn([9*])c2C1', '[13*][C@H]1OCC[C@H]([15*])C[C@@H]1N', ['5', '15']], ['[5*]N1Cc2cnn([9*])c2C1', '[14*]c1ncccn1', ['9', '14']], ['[13*][C@H]1OCC[C@H]([15*])C[C@@H]1N', '[16*]c1cc(F)ccc1F', ['13', '16']]] |
C[C@](N)(Cc1cccc(C(=O)O)c1)C(=O)O | {
"ESOL (logS)": -4.2474726,
"LogP": 0.7293,
"Molecular Weight": 223.22799999999998,
"QED": 0.698122649586791
} | C11H13NO4 | ['[8*]C[C@](C)(N)C(=O)O', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[C@](C)(N)C(=O)O', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccccc1/C=C1\CNC/C(=C\c2ccccc2OC)C1=O | {
"ESOL (logS)": -6.6556516000000014,
"LogP": 3.3431000000000015,
"Molecular Weight": 335.4030000000001,
"QED": 0.8707463219460251
} | C21H21NO3 | ['[3*]OC', '[7*]=Cc1ccccc1[16*]', '[7*]=C1CNCC(=[7*])C1=O', '[7*]=Cc1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[7*]=Cc1ccccc1[16*]', '[7*]=C1CNCC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CNCC(=[7*])C1=O', '[7*]=Cc1ccccc1[16*]', ['7', '7']]] |
O=c1[nH]nc(CSc2nnnn2C2CCCCC2)[nH]1 | {
"ESOL (logS)": -4.505998999999999,
"LogP": 0.8819999999999992,
"Molecular Weight": 281.34499999999997,
"QED": 0.8059851940202362
} | C10H15N7OS | ['[14*]c1n[nH]c(=O)[nH]1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O=C(COc1ccccc1OCCO)N1CCC[C@H]2CCCC[C@H]21 | {
"ESOL (logS)": -7.666404600000001,
"LogP": 2.617700000000001,
"Molecular Weight": 333.42800000000005,
"QED": 0.8692862572750453
} | C19H27NO4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCO', '[5*]N1CCC[C@H]2CCCC[C@H]21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC[C@H]2CCCC[C@H]21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']]] |
O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])o2)CC1(O)c1ccccc1 | {
"ESOL (logS)": -8.823524400000004,
"LogP": 3.701900000000003,
"Molecular Weight": 441.8270000000002,
"QED": 0.45987399706053805
} | C21H16ClN3O6 | ['[4*]CC(=O)N1N=C(c2ccc([N+](=O)[O-])o2)CC1([13*])O', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)N1N=C(c2ccc([N+](=O)[O-])o2)CC1([13*])O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC(=O)N1N=C(c2ccc([N+](=O)[O-])o2)CC1([13*])O', '[16*]c1ccccc1', ['13', '16']]] |
Cc1ccc(NC(=O)Cn2ccnc2)cc1 | {
"ESOL (logS)": -4.283625799999999,
"LogP": 1.8302199999999997,
"Molecular Weight": 215.25600000000003,
"QED": 0.8486360475382848
} | C12H13N3O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', ['8', '9']]] |
Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(I)c(C)n2)c1 | {
"ESOL (logS)": -8.706230600000003,
"LogP": 4.443940000000004,
"Molecular Weight": 424.28200000000004,
"QED": 0.7224350748521456
} | C18H21IN2O2 | ['[16*]c1ccc(C)cc1[16*]', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccc(I)c(C)n1'] | [['[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(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc(I)c(C)n1', ['5', '14']], ['[8*]C(C)C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
CC(C)Oc1ccccc1NC(=O)NCCC(=O)NC1CCCC1 | {
"ESOL (logS)": -8.609124400000002,
"LogP": 3.044200000000002,
"Molecular Weight": 333.43200000000013,
"QED": 0.7173589733146826
} | C18H27N3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[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*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']],... |
Cc1nn(Cc2ccccc2)cc1Br | {
"ESOL (logS)": -4.636449000000001,
"LogP": 3.002320000000002,
"Molecular Weight": 251.12699999999998,
"QED": 0.8017525738205784
} | C11H11BrN2 | ['[9*]n1cc(Br)c(C)n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cc(Br)c(C)n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(C)cc1 | {
"ESOL (logS)": -5.880707,
"LogP": 2.5761200000000004,
"Molecular Weight": 288.34700000000004,
"QED": 0.8367544384906916
} | C16H20N2O3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[16*]c1ccc(C)cc1', ['13', '16']]] |
CCc1noc(C2CCN(S(=O)(=O)c3ccccc3)CC2)n1 | {
"ESOL (logS)": -5.848881400000001,
"LogP": 2.2003000000000004,
"Molecular Weight": 321.4020000000001,
"QED": 0.8626060617805466
} | C15H19N3O3S | ['[8*]CC', '[14*]c1noc([14*])n1', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COC(=O)C(c1cccc(Cl)c1)N1CCC(O)(C(=O)OC)CC1 | {
"ESOL (logS)": -5.436124200000001,
"LogP": 1.5539999999999998,
"Molecular Weight": 341.7910000000001,
"QED": 0.8374452686553245
} | C16H20ClNO5 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[16*]c1cccc(Cl)c1', '[5*]N1CCC([15*])(O)CC1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C(=O)C([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', ['6', '15']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=C(NCc1ccco1)C1(c2ccccc2)CCOCC1 | {
"ESOL (logS)": -5.970972600000001,
"LogP": 2.6442000000000005,
"Molecular Weight": 285.3430000000001,
"QED": 0.9392423196678655
} | C17H19NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[15*]C1([15*])CCOCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1', ['15', '16']]] |
COC(=O)c1cc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc(C(=O)OC)c1 | {
"ESOL (logS)": -9.683331200000001,
"LogP": 2.855600000000001,
"Molecular Weight": 438.4360000000001,
"QED": 0.40933151779818266
} | C23H22N2O7 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*... |
CCOC(=O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2nccn2)n1 | {
"ESOL (logS)": -8.163751600000001,
"LogP": 2.0275999999999996,
"Molecular Weight": 407.4780000000002,
"QED": 0.5943044224356173
} | C21H25N7O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[5*]N1CCc2ccccc2CC1', '[9*]n1nccn1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCc2ccccc2CC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[9*]n1nccn1', '[14*]c1cc([14*])nc([14*])n1', ['9', '14']]] |
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