smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)c1ccc(NC(=S)N2CCCC2)cc1 | {
"ESOL (logS)": -4.997687000000001,
"LogP": 3.6026000000000025,
"Molecular Weight": 248.39499999999992,
"QED": 0.8050376927240496
} | C14H20N2S | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N1CCCC1'] | [['[5*]NC(=S)N1CCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(C(=O)Oc2cc3occc3cc2C(C)=O)cc1 | {
"ESOL (logS)": -6.827707000000001,
"LogP": 3.8632000000000026,
"Molecular Weight": 310.305,
"QED": 0.41567553851048034
} | C18H14O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cc2ccoc2cc1[16*]', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2ccoc2cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(C)=O', '[16*]c1cc2ccoc2cc1[16*]', ['6', '16']]] |
OC1(c2ccc(-c3ccccc3F)cc2)CN2CCCCC2CO1 | {
"ESOL (logS)": -5.3050488000000025,
"LogP": 3.5225000000000017,
"Molecular Weight": 327.3990000000001,
"QED": 0.9159126240528671
} | C20H22FNO2 | ['[13*]C1(O)CN2CCCCC2CO1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1F'] | [['[13*]C1(O)CN2CCCCC2CO1', '[16*]c1ccc([16*])cc1', ['13', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1F', ['16', '16']]] |
COc1ccc(CNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1 | {
"ESOL (logS)": -6.964294600000003,
"LogP": 3.431420000000002,
"Molecular Weight": 397.5000000000003,
"QED": 0.7320099199228868
} | C21H23N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2nc3n(c(=O)c2c1C)CCCCC3'] | [['[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']], ['[1*]C([6*])=O', '[14*]c1sc2nc3n(c(=O)c2c1C)CCCCC3', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cccc(NC(=O)c2c(C)oc3ncnc(N4CCCCC4)c23)c1C | {
"ESOL (logS)": -6.6896996000000035,
"LogP": 4.390660000000003,
"Molecular Weight": 364.4490000000003,
"QED": 0.746140802251138
} | C21H24N4O2 | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncnc2oc(C)c([16*])c12', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1ncnc2oc(C)c([16*])c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncnc2oc(C)c([16*])c12', ['6', '16']]] |
C#CCn1cc(CN(C)C(=O)c2cccc(OCC(F)F)n2)cn1 | {
"ESOL (logS)": -7.914083199999999,
"LogP": 1.8274,
"Molecular Weight": 334.32599999999996,
"QED": 0.7249844118909405
} | C16H16F2N4O2 | ['[8*]CC#C', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[8*]CC#C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])cn... |
CC(C)c1cc(C(=O)Nc2nc3ccccc3[nH]2)no1 | {
"ESOL (logS)": -5.1835684,
"LogP": 2.9266000000000005,
"Molecular Weight": 270.29200000000003,
"QED": 0.7660085509284745
} | C14H14N4O2 | ['[8*]C(C)C', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']]] |
COc1ccc(S(=O)(=O)N2CC(N)C2)cc1 | {
"ESOL (logS)": -3.2491439999999994,
"LogP": 0.02679999999999999,
"Molecular Weight": 242.29999999999998,
"QED": 0.8111368238509384
} | C10H14N2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CC(N)C1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CC(N)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)C(=O)[C@H]2CC[C@@H]34)C1 | {
"ESOL (logS)": -4.777132400000003,
"LogP": 3.605500000000003,
"Molecular Weight": 342.5270000000001,
"QED": 0.738506147303861
} | C22H34N2O | ['[5*]NC', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5C(=O)N(C)C[C@@]54CC[C@@H]32)C1'] | [['[5*]NC', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5C(=O)N(C)C[C@@]54CC[C@@H]32)C1', ['5', '15']]] |
Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)on1 | {
"ESOL (logS)": -6.088604000000002,
"LogP": 2.4099200000000005,
"Molecular Weight": 349.4120000000002,
"QED": 0.9148676246625975
} | C16H19N3O4S | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']]] |
C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O | {
"ESOL (logS)": -13.322363600000003,
"LogP": 5.112200000000006,
"Molecular Weight": 729.948,
"QED": 0.11657650384707695
} | C39H51N7O5S | ['[15*][C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc([14*])c2cc[nH]c2n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3', ['3', '15']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]',... |
COc1ccc(NC(=O)c2ncoc2-c2ccc(C)s2)cc1OC | {
"ESOL (logS)": -7.721273000000003,
"LogP": 3.9810200000000027,
"Molecular Weight": 344.39200000000005,
"QED": 0.7576529753170159
} | C17H16N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[14*]c1ccc(C)s1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[14*]c1ncoc1[14*]', '[14*]c1ccc(C)s1', ['14', '14... |
CSc1ccc(C2CN3CCC[C@@H]3c3c(Cl)cccc32)cc1 | {
"ESOL (logS)": -6.600264200000003,
"LogP": 5.344300000000005,
"Molecular Weight": 329.89599999999996,
"QED": 0.6836559561931905
} | C19H20ClNS | ['[11*]SC', '[16*]c1ccc(C2CN3CCC[C@@H]3c3c(Cl)cccc32)cc1'] | [['[11*]SC', '[16*]c1ccc(C2CN3CCC[C@@H]3c3c(Cl)cccc32)cc1', ['11', '16']]] |
CN(C)CCCOc1ccc(C(NC(=O)c2ccc(-c3cccc(N)c3)o2)C(=O)N2CCNCC2)cc1 | {
"ESOL (logS)": -11.455023800000003,
"LogP": 2.762200000000001,
"Molecular Weight": 505.61900000000037,
"QED": 0.2868596434828709
} | C28H35N5O4 | ['[5*]N(C)C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1cccc(N)c1', '[5*]N1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCNCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*... |
CCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C | {
"ESOL (logS)": -6.431518400000001,
"LogP": 1.8184,
"Molecular Weight": 345.4720000000001,
"QED": 0.7739145806165348
} | C17H23N5OS | ['[8*]CC', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[8*]CC', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
CC(=O)N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12 | {
"ESOL (logS)": -5.145418200000003,
"LogP": 4.291900000000003,
"Molecular Weight": 342.8260000000001,
"QED": 0.8400742462246564
} | C19H19ClN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*][C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12', ['5', '15']]] |
Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)C)c2)c1C | {
"ESOL (logS)": -6.3648402000000015,
"LogP": 2.806040000000001,
"Molecular Weight": 332.42500000000007,
"QED": 0.9360380329457428
} | C17H20N2O3S | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -13.100970000000006,
"LogP": 6.685700000000007,
"Molecular Weight": 568.5450000000003,
"QED": 0.2834032284956653
} | C31H35Cl2N3O3 | ['[1*]C(=O)C([4*])(C)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2', ['3', '15']], ['[1*]C(=O)C([4*])(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C... |
Cc1noc(C)c1C(C)NC(=O)NCc1csc(C(C)(C)C)n1 | {
"ESOL (logS)": -6.695737400000002,
"LogP": 3.6058400000000024,
"Molecular Weight": 336.4610000000001,
"QED": 0.8936624438347928
} | C16H24N4O2S | ['[16*]c1c(C)noc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1c(C)noc1C', ['8', ... |
Cc1ccc(Cc2c(N(C)Cc3ccccc3)[nH]c(=O)n(C)c2=O)cc1 | {
"ESOL (logS)": -7.020299400000002,
"LogP": 2.6092200000000005,
"Molecular Weight": 349.43400000000014,
"QED": 0.7702550860375291
} | C21H23N3O2 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[14*]c1[nH]c(=O)n(C)c(=O)c1[16*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1[nH]c(=O)n(C)c(=O)c1[16*]', ['5', '14']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[8*]C[8*]', '[14*]c1[nH]c(=O)n(C)c(=O)c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccccc1NC(=O)CCn1c(=O)oc2ccccc21 | {
"ESOL (logS)": -6.706314000000001,
"LogP": 2.4099000000000004,
"Molecular Weight": 340.33500000000004,
"QED": 0.7203884606507913
} | C18H16N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
CCn1c(=O)c2sccc2n(Cc2ccc(C)cc2)c1=O | {
"ESOL (logS)": -5.2312062,
"LogP": 2.6013200000000003,
"Molecular Weight": 300.38300000000004,
"QED": 0.7460524949858298
} | C16H16N2O2S | ['[8*]CC', '[9*]n1c(=O)c2sccc2n([9*])c1=O', '[8*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[8*]CC', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C)C(C)NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O | {
"ESOL (logS)": -5.9166182,
"LogP": 2.1731000000000007,
"Molecular Weight": 324.446,
"QED": 0.9228655596186036
} | C16H24N2O3S | ['[4*]C(C)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCc2cc([16*])ccc21', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCc2cc([16*])ccc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCc2cc([16*])ccc21', ['6', '16']]] |
C[C@@H](CC1CCCCC1)NC(=O)CN(C)C#N | {
"ESOL (logS)": -5.9284108,
"LogP": 1.8743800000000002,
"Molecular Weight": 237.347,
"QED": 0.5864340865425685
} | C13H23N3O | ['[4*][C@@H](C)C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C#N', ['4', '5']], ['[4*][C@@H](C)C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
COc1ccc2c(c1)Oc1cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc1C21OC(=O)c2ccccc21 | {
"ESOL (logS)": -11.003653000000005,
"LogP": 6.108000000000006,
"Molecular Weight": 559.6150000000004,
"QED": 0.28472781731867813
} | C32H33NO8 | ['[3*]OC', '[16*]c1ccc2c(c1)Oc1cc([16*])ccc1C21OC(=O)c2ccccc21', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc2c(c1)Oc1cc([16*])ccc1C21OC(=O)c2ccccc21', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)Oc1cc([16*])ccc1C21O... |
Cc1ccc(/N=C2\N=C([O-])S\C2=C/c2cccnc2)cc1 | {
"ESOL (logS)": -4.723284400000001,
"LogP": 2.924220000000001,
"Molecular Weight": 294.35900000000004,
"QED": 0.8552567732766759
} | C16H12N3OS- | ['[7*]=C1SC([O-])=N/C1=N\\c1ccc(C)cc1', '[7*]=Cc1cccnc1'] | [['[7*]=C1SC([O-])=N/C1=N\\c1ccc(C)cc1', '[7*]=Cc1cccnc1', ['7', '7']]] |
CSc1nc(C)cc(C(=O)NCCc2c[nH]c3ccccc23)n1 | {
"ESOL (logS)": -7.033088600000001,
"LogP": 2.960720000000001,
"Molecular Weight": 326.425,
"QED": 0.5584780042491106
} | C17H18N4OS | ['[11*]SC', '[14*]c1cc(C)nc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[11*]SC', '[14*]c1cc(C)nc([14*])n1', ['11', '14']]] |
CCCN1CCN(c2cc(-c3n[nH]c4ccc(OC(C)C)cc34)ncn2)CC1=O | {
"ESOL (logS)": -8.069160800000002,
"LogP": 2.8657000000000012,
"Molecular Weight": 394.47900000000016,
"QED": 0.6917445199505835
} | C21H26N6O2 | ['[8*]CCC', '[5*]N1CCN([10*])C(=O)C1', '[14*]c1cc([14*])ncn1', '[14*]c1n[nH]c2ccc([16*])cc12', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['3', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[8*]CCC', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[14*]c1cc([14*])ncn1', '[14*]c1n[nH]c2ccc([16*])cc12', ['14', '14']]] |
O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -10.2596194,
"LogP": 2.4118000000000004,
"Molecular Weight": 478.4170000000002,
"QED": 0.20540086647909278
} | C23H18N4O8 | ['[4*]CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1cccc([N+](=O)[O-])c1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*... |
C[C@H]1CN(C(=O)c2ccc(C[NH+](C)C)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C | {
"ESOL (logS)": -5.2650602000000015,
"LogP": 1.8010000000000006,
"Molecular Weight": 376.5210000000002,
"QED": 0.8752764131559301
} | C21H34N3O3+ | ['[5*]N1C[C@H](C)N([5*])C[C@@H]1C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*][NH+](C)C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1C[C@H](C)N([5*])C[C@@H]1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H](C)N([5*])C[C@@H]1C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*][NH+](C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ... |
O=C(NCc1ccccc1)C1Cc2ccccc2N2CCOCC12 | {
"ESOL (logS)": -5.294644600000002,
"LogP": 2.3805000000000005,
"Molecular Weight": 322.40800000000013,
"QED": 0.9432423454112018
} | C20H22N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C1Cc2ccccc2N2CCOCC12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1Cc2ccccc2N2CCOCC12', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1cccnc1-n1cccn1)N(Cc1ccccn1)C1CC1 | {
"ESOL (logS)": -7.018218600000002,
"LogP": 2.8588000000000013,
"Molecular Weight": 334.3830000000001,
"QED": 0.7782777758662536
} | C18H18N6O | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1cccn1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[15*]C1CC1'] | [['[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']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[9*]n1cccn1', '[14*]c1ncccc1[16*]'... |
O=C(NCC(F)(F)F)c1nnc2ccc3ccccc3n12 | {
"ESOL (logS)": -4.1842612,
"LogP": 2.1746,
"Molecular Weight": 294.23600000000005,
"QED": 0.7877618455162211
} | C13H9F3N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[14*]c1nnc2ccc3ccccc3n12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnc2ccc3ccccc3n12', ['6', '14']]] |
Cc1cc2n[nH]c(=O)n2c(-c2cccc(Cl)c2)n1 | {
"ESOL (logS)": -3.1554854,
"LogP": 2.0464199999999995,
"Molecular Weight": 260.684,
"QED": 0.7283002857542937
} | C12H9ClN4O | ['[14*]c1nc(C)cc2n[nH]c(=O)n12', '[16*]c1cccc(Cl)c1'] | [['[14*]c1nc(C)cc2n[nH]c(=O)n12', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Cc1nc(CC(=O)N2CC(c3ccc(F)cc3)CC2C)cs1 | {
"ESOL (logS)": -6.064949000000002,
"LogP": 3.537720000000003,
"Molecular Weight": 318.41700000000003,
"QED": 0.8670897382125176
} | C17H19FN2OS | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N1CC([15*])CC1C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC([15*])CC1C', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[5*]N1CC([15*])CC1C', '[16*]c1ccc(F)cc1', ['15', '16']]] |
COc1cc(Cc2ccccc2)ccc1OCCN1CCCC1 | {
"ESOL (logS)": -9.122013000000003,
"LogP": 3.760600000000003,
"Molecular Weight": 311.4250000000001,
"QED": 0.7769257113587115
} | C20H25NO2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[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*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CSc1cc(CC(=O)O)n(C)c1C(=O)c1ccccc1 | {
"ESOL (logS)": -6.645220200000001,
"LogP": 2.605100000000001,
"Molecular Weight": 289.356,
"QED": 0.678735403458602
} | C15H15NO3S | ['[11*]SC', '[14*]c1cc([16*])c([14*])n1C', '[8*]CC(=O)O', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[14*]c1cc([16*])c([14*])n1C', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC(=O)O', '[14*]c1cc([16*])c([14*])n1C', ['8', '14']], ['[11*]SC', '[14*]c1cc([16*])c([14*])n1C', ['11', '16']]] |
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(C2CCCC2)CC1 | {
"ESOL (logS)": -7.128761400000003,
"LogP": 3.0790000000000015,
"Molecular Weight": 438.5470000000003,
"QED": 0.7966555275516125
} | C25H31FN4O2 | ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[8*]C[8*]', '[14*]c1n[nH]c(=O)c2c1CCCC2', '[5*]N1CCN([5*])CC1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[8*]C[8*]', '[14*]c1n[nH]c(=O)c2c1CCCC2', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)C3CCSCC3)c2=O)c1F | {
"ESOL (logS)": -10.189427400000003,
"LogP": 3.9301200000000014,
"Molecular Weight": 519.5890000000004,
"QED": 0.5119132426134929
} | C26H28F3N3O3S | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', '[8*]C[8*]', '[16*]c1c(F)cccc1F', '[8*]CC([8*])N', '[15*]C1CCSCC1'] | [['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]CC([8*])N', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]CC([8*])N', '[15*]C1CCSCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[16*]c1cccc([16*])c1F', '[9*]n1c(C)... |
CC1CC(=O)c2cc(C(=O)NCc3ccncc3)c(=O)[nH]c2C1 | {
"ESOL (logS)": -4.5172012,
"LogP": 1.4648999999999999,
"Molecular Weight": 311.34100000000007,
"QED": 0.8974840963434303
} | C17H17N3O3 | ['[16*]c1cc2c([nH]c1=O)CC(C)CC2=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CC(C)CC2=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
NC(=O)c1ccc(CN(CC(O)c2ccccc2)C2CC2)cc1 | {
"ESOL (logS)": -8.1790664,
"LogP": 2.4835000000000003,
"Molecular Weight": 310.3970000000001,
"QED": 0.8254394665576015
} | C19H22N2O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccccc1C(=O)NCC#Cc1ccc(C(C)=O)cc1 | {
"ESOL (logS)": -6.097324800000001,
"LogP": 2.457300000000001,
"Molecular Weight": 335.35900000000004,
"QED": 0.5291493534716931
} | C20H17NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#Cc1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(C)=O', '[4*]CC#Cc1ccc([16*])cc1', ['6', '16']]] |
COC(=O)CCN(C)C(=O)c1cc(OC)ccc1Br | {
"ESOL (logS)": -6.641567599999999,
"LogP": 2.0927999999999995,
"Molecular Weight": 330.178,
"QED": 0.7760483495912593
} | C13H16BrNO4 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(Br)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)c([16*])c1', ['6', '16']]] |
COc1ccc2ncc(F)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1 | {
"ESOL (logS)": -8.701468400000001,
"LogP": 2.3001000000000005,
"Molecular Weight": 466.5170000000003,
"QED": 0.5471393533951472
} | C24H27FN6O3 | ['[3*]OC', '[14*]c1ccc2ncc(F)c([16*])c2n1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc2c(n1)NC(=O)CO2'] | [['[3*]OC', '[14*]c1ccc2ncc(F)c([16*])c2n1', ['3', '14']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccc2c(n1)NC(=O)CO2', ['8', '14']], ['[4*]CC[8*]', '[14*]c1ccc2ncc(F)c([16*])c2n1', ['8', '16']]] |
O=C(Nc1ccc2c(c1)CCC2)c1cn2cccnc2n1 | {
"ESOL (logS)": -4.2718419999999995,
"LogP": 2.4703,
"Molecular Weight": 278.315,
"QED": 0.7830645644577884
} | C16H14N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']]] |
CC(=O)Nc1ccc(F)c(NC(=O)Cc2ccc3ccccc3c2)c1 | {
"ESOL (logS)": -7.216124200000002,
"LogP": 4.118500000000002,
"Molecular Weight": 336.36600000000004,
"QED": 0.7528593476909717
} | C20H17FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
CCOC(=O)CC(C)CNC(=O)c1cccc2ncccc12 | {
"ESOL (logS)": -7.4211766,
"LogP": 2.5539000000000005,
"Molecular Weight": 300.358,
"QED": 0.8324787403242331
} | C17H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ncccc12'] | [['[1*]C(=O)CC(C)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ncccc12', ['6', '16']]] |
CCc1nc2c(O)cccc2c(=O)n1-c1ccccc1 | {
"ESOL (logS)": -4.3128910000000005,
"LogP": 2.6537000000000006,
"Molecular Weight": 266.29999999999995,
"QED": 0.7754575250731859
} | C16H14N2O2 | ['[8*]CC', '[9*]n1c([14*])nc2c(O)cccc2c1=O', '[16*]c1ccccc1'] | [['[8*]CC', '[9*]n1c([14*])nc2c(O)cccc2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2c(O)cccc2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
C=Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1 | {
"ESOL (logS)": -8.169847400000002,
"LogP": 4.9901000000000035,
"Molecular Weight": 433.56200000000007,
"QED": 0.45479968599517656
} | C22H19N5OS2 | ['[14*]c1csc(C=C)n1', '[5*]N1CCn2c([14*])nnc2[C@H]1C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c([14*])nnc2[C@H]1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1csc(C=C)n1', '[5*]N1CCn2c([14*])nnc2[C@H]1C', ['14', '14']], ['[14*]c1cccs1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=c1[nH]c(-c2ccc(CN3CCCCC3)cc2)nc2sc3c(c12)CCC(CO)C3 | {
"ESOL (logS)": -7.230102000000003,
"LogP": 3.734700000000003,
"Molecular Weight": 409.5550000000002,
"QED": 0.688847254480621
} | C23H27N3O2S | ['[14*]c1nc2sc3c(c2c(=O)[nH]1)CCC([15*])C3', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCCC1', '[8*]CO'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[8*]CO', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCC([15*])C3', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2sc3c(c2c(=O)[nH]1)CCC([15*])C3', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCc1cccc(C)c1NC(=O)CCc1ccccn1 | {
"ESOL (logS)": -7.2257756,
"LogP": 3.5237200000000017,
"Molecular Weight": 268.35999999999996,
"QED": 0.9010757363092361
} | C17H20N2O | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
NC(=O)c1ccc(C#CCNC(=O)c2cc(Cl)ccc2Cl)cc1 | {
"ESOL (logS)": -5.7591402,
"LogP": 2.873800000000001,
"Molecular Weight": 347.201,
"QED": 0.8383750533388331
} | C17H12Cl2N2O2 | ['[6*]C(N)=O', '[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[4*]CC#Cc1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Cl', ['6', '16']]] |
COc1cc(Br)c(CNc2cnc(C#N)cn2)cc1OC | {
"ESOL (logS)": -6.969216000000001,
"LogP": 2.7400800000000007,
"Molecular Weight": 349.18800000000005,
"QED": 0.8941525410622851
} | C14H13BrN4O2 | ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cnc(C#N)cn1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc(C#N)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc([16*])c(Br)cc1[16*]', ['8', '16']]] |
O=C(Nc1ccc(Cl)c(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccccc1 | {
"ESOL (logS)": -11.540297000000002,
"LogP": 6.232500000000003,
"Molecular Weight": 524.8100000000002,
"QED": 0.22813922904475503
} | C23H19BrClN7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']... |
CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -12.689397600000001,
"LogP": 0.5978000000000022,
"Molecular Weight": 436.5780000000002,
"QED": 0.31731629722818294
} | C21H32N4O4S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]NC=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]NC=O', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[... |
COc1cc(-c2ccc(N3C(N)=NC(N)=NC3(C)C)c(OC)c2)ccc1N1C(N)=NC(N)=NC1(C)C | {
"ESOL (logS)": -6.635379600000003,
"LogP": 1.741800000000002,
"Molecular Weight": 492.58800000000025,
"QED": 0.4871307599262701
} | C24H32N10O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1C(N)=NC(N)=NC1(C)C', '[3*]OC', '[5*]N1C(N)=NC(N)=NC1(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1C(N)=NC(N)=NC1(C)C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1C(N)=NC(N)=NC1(C)C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])c([16*])c... |
O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCCCNc2nsc3nccn23)cc1 | {
"ESOL (logS)": -11.555323600000001,
"LogP": 2.649800000000001,
"Molecular Weight": 424.50800000000004,
"QED": 0.2746651123723567
} | C16H20N6O4S2 | ['[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[14*]c1nsc2nccn12'] | [['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nsc2nccn12', ['5', '14']]] |
CCOC(=O)c1csc(NC(=O)C(OC)c2ccccc2)n1 | {
"ESOL (logS)": -7.471274,
"LogP": 2.646000000000001,
"Molecular Weight": 320.37,
"QED": 0.8279735120351722
} | C15H16N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1... |
C[n+]1cccc(C(=O)OCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.[I-] | {
"ESOL (logS)": -13.8793566,
"LogP": 2.856300000000001,
"Molecular Weight": 584.498,
"QED": 0.11146502341725771
} | C29H33IN2O3 | ['[16*]c1ccc[n+](C)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCCCCCC[8*]', '[9*]n1ccc2cc([16*])ccc21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[I-]'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc2cc([16*])ccc21', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc[n+](C)c1', ['6', '16']], ['[4*]CCCCCCC[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']], ['[4*]C[8*]', '[1... |
CCOC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 | {
"ESOL (logS)": -6.5018484,
"LogP": 2.1182000000000003,
"Molecular Weight": 326.35200000000003,
"QED": 0.6509519079870341
} | C18H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16'... |
Cc1cc(Cl)ccc1OCC(=O)N[C@@H]1CCOC[C@H]1O | {
"ESOL (logS)": -5.077203399999999,
"LogP": 1.2932199999999996,
"Molecular Weight": 299.754,
"QED": 0.8790759949418819
} | C14H18ClNO4 | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*][C@@H]1CCOC[C@H]1O'] | [['[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(Cl)cc1C', ['3', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCOC[C@H]1O', ['5', '15']]] |
NC(=O)N1CCCc2cc(-c3cncc(CC(=O)N4CC[C@H](O)C4)c3)cnc21 | {
"ESOL (logS)": -4.6625812,
"LogP": 1.1105999999999994,
"Molecular Weight": 381.43600000000015,
"QED": 0.8269824883897238
} | C20H23N5O3 | ['[1*]C(N)=O', '[5*]N1CCCc2cc([16*])cnc21', '[16*]c1cncc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N1CC[C@H](O)C1'] | [['[1*]C(N)=O', '[5*]N1CCCc2cc([16*])cnc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CC[C@H](O)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cncc([16*])c1', ['8', '16']], ['[5*]N1CCCc2cc([16*])cnc21', '[16*]c1cncc([16*])c1', ['16', '16']]] |
O=C(c1cccc(Cl)c1Cl)N1CCN(CN2CCOC2=S)CC1 | {
"ESOL (logS)": -5.581870600000001,
"LogP": 2.3258,
"Molecular Weight": 374.2930000000002,
"QED": 0.7594222914774208
} | C15H17Cl2N3O2S | ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', '[5*]N1CCN(CN2CCOC2=S)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(CN2CCOC2=S)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', ['6', '16']]] |
COc1ccc(NC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 | {
"ESOL (logS)": -9.7920904,
"LogP": 4.520500000000003,
"Molecular Weight": 384.867,
"QED": 0.5233334560418198
} | C20H21ClN4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5',... |
CN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)N1CCCCC1 | {
"ESOL (logS)": -5.5805806,
"LogP": 1.6203,
"Molecular Weight": 326.4180000000001,
"QED": 0.8435334188633905
} | C15H22N2O4S | ['[5*]N(C)S(=O)(=O)N1CCCCC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[5*]N(C)S(=O)(=O)N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)Cc1ccccc1)CCC2(C)C | {
"ESOL (logS)": -7.8720254000000045,
"LogP": 5.532420000000005,
"Molecular Weight": 428.48400000000026,
"QED": 0.40491420646958004
} | C27H24O5 | ['[3*]OC1CCC(C)(C)c2ccc3c(c21)C(=O)C(=O)c1c(C)coc1-3', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]OC1CCC(C)(C)c2ccc3c(c21)C(=O)C(=O)c1c(C)coc1-3', ['1', '3']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC1c2ccsc2CCN1C(=O)c1ccc(NC(C)=O)s1 | {
"ESOL (logS)": -6.271777200000001,
"LogP": 3.917600000000002,
"Molecular Weight": 334.466,
"QED": 0.9247515466292673
} | C16H18N2O2S2 | ['[5*]N1CCc2sccc2C1CC', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N1CCc2sccc2C1CC', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']]] |
CC(C)[C@H](N)C(=O)OC[C@H]1CN(c2ccc(-c3ccc(-c4nnn(C)n4)nc3)c(F)c2)C(=O)O1.Cl | {
"ESOL (logS)": -8.912386600000001,
"LogP": 2.3517000000000006,
"Molecular Weight": 505.93800000000016,
"QED": 0.4790997412706976
} | C22H25ClFN7O4 | ['[1*]C(=O)[C@@H](N)C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F)c1', '[14*]c1ccc([16*])cn1', '[14*]c1nnn(C)n1', 'Cl'] | [['[1*]C(=O)[C@@H](N)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F)c1', ['10', '16']], ['[14*]c1ccc([16*])cn1', '[14*]c1nnn(C)n1', ['14', '14']], ['[16*]c1ccc([16*])c(F)c1', '[14*]c1c... |
CC1CCC(C)N1C(=O)CNC(=O)Nc1ccc2cnccc2c1 | {
"ESOL (logS)": -5.489771,
"LogP": 2.755700000000001,
"Molecular Weight": 326.40000000000003,
"QED": 0.9105802524659383
} | C18H22N4O2 | ['[5*]N1C(C)CCC1C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2cnccc2c1'] | [['[1*]C(=O)C[4*]', '[5*]N1C(C)CCC1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2cnccc2c1', ['5', '16']]] |
NCCCNCCCCNCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCNCCCCNCCCN)C4=O)cc2C1=O | {
"ESOL (logS)": -22.617442000000004,
"LogP": 1.9422000000000046,
"Molecular Weight": 662.8800000000001,
"QED": 0.06812101016275446
} | C36H54N8O4 | ['[4*]CCCN', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[4*]CCC[8*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]CCCN'] | [['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCN', '[5*]N[5*]'... |
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(CO)c2CCO3)C1=O | {
"ESOL (logS)": -2.703851600000002,
"LogP": -0.6568999999999994,
"Molecular Weight": 396.40300000000025,
"QED": 0.5780463473818266
} | C20H20N4O5 | ['[14*]c1nn2c(c1[16*])CCOc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2', '[6*]C(N)=O', '[8*]CO'] | [['[6*]C(N)=O', '[14*]c1nn2c(c1[16*])CCOc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2', ['6', '14']], ['[8*]CO', '[14*]c1nn2c(c1[16*])CCOc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2', ['8', '16']]] |
Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4nc5ccccc5[nH]4)c3)c2)cc1 | {
"ESOL (logS)": -12.023271200000003,
"LogP": 6.079920000000005,
"Molecular Weight": 477.56800000000015,
"QED": 0.25189561130326144
} | C29H27N5O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C([8*])C', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*... |
S=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -7.498345200000002,
"LogP": 3.566600000000002,
"Molecular Weight": 329.2560000000001,
"QED": 0.6500435813679609
} | C13H14Cl2N4S | ['[5*]NC(=S)N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]CCC[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 | {
"ESOL (logS)": -7.4777492,
"LogP": 2.019,
"Molecular Weight": 406.4160000000001,
"QED": 0.7024754561667109
} | C18H18N2O7S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]OC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O... |
CCS(=O)(=O)NCCCNC(=O)c1ccc2cc[nH]c2c1 | {
"ESOL (logS)": -7.3152972,
"LogP": 1.2270999999999994,
"Molecular Weight": 309.391,
"QED": 0.6717703681346863
} | C14H19N3O3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']]] |
O=C(Cc1ccc(O)cc1)NC1CCc2ccccc21 | {
"ESOL (logS)": -5.1786256,
"LogP": 2.7384000000000013,
"Molecular Weight": 267.328,
"QED": 0.8980179571095239
} | C17H17NO2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1', '[5*]NC1CCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COc1ccc2ncoc2c1C1CCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1 | {
"ESOL (logS)": -9.310840200000005,
"LogP": 5.522120000000005,
"Molecular Weight": 433.53300000000013,
"QED": 0.4143546158909702
} | C24H23N3O3S | ['[3*]OC', '[16*]c1ccc2ncoc2c1[16*]', '[10*]N1C(=O)CCCC1[13*]', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1csc(C)n1'] | [['[3*]OC', '[16*]c1ccc2ncoc2c1[16*]', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)CCCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1C(=O)CCCC1[13*]', '[16*]c1ccc2ncoc2c1[16*]', ['13', '16']], ['[14*]c1csc(C)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1C | {
"ESOL (logS)": -5.853723200000001,
"LogP": 2.7571200000000013,
"Molecular Weight": 276.24800000000005,
"QED": 0.68394601047055
} | C13H12N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1', ['6', '14']]] |
CCCN1C(=O)c2ccc(Cl)cc2NC1c1ccco1 | {
"ESOL (logS)": -6.061635000000001,
"LogP": 3.909500000000002,
"Molecular Weight": 290.75,
"QED": 0.9319966348230154
} | C15H15ClN2O2 | ['[8*]CCC', '[10*]N1C(=O)c2ccc(Cl)cc2NC1[13*]', '[14*]c1ccco1'] | [['[8*]CCC', '[10*]N1C(=O)c2ccc(Cl)cc2NC1[13*]', ['8', '10']], ['[10*]N1C(=O)c2ccc(Cl)cc2NC1[13*]', '[14*]c1ccco1', ['13', '14']]] |
CC(=O)Nc1cccc(OCC(=O)Nc2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -7.275329000000001,
"LogP": 3.315900000000001,
"Molecular Weight": 318.76,
"QED": 0.8883613102650177
} | C16H15ClN2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CCN1Nc2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23 | {
"ESOL (logS)": -4.3825362000000005,
"LogP": 2.4350000000000005,
"Molecular Weight": 310.40099999999995,
"QED": 0.924779671544902
} | C18H22N4O | ['[9*]n1cc2c3c(cccc3c1=O)N(CC)N2', '[15*][C@H]1CN2CCC1CC2'] | [['[9*]n1cc2c3c(cccc3c1=O)N(CC)N2', '[15*][C@H]1CN2CCC1CC2', ['9', '15']]] |
O=C(NCc1cccc(C(F)(F)F)c1)[C@H](CC(=O)N1CCN(CCN2CCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1 | {
"ESOL (logS)": -16.751945800000005,
"LogP": 4.806600000000005,
"Molecular Weight": 772.8690000000005,
"QED": 0.24910804295116512
} | C42H47F3N6O5 | ['[1*]C(=O)C[C@H]([8*])C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[5*]N1CCCC1', '[7*]=C[C@@H]1[C@H]([15*])C(=O)N1[10*]', '[10*]N1C(=O)OC[C@@H]1[13*]', '[16*]c1ccccc1', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C[C@H]([8*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([8*])C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[7*]=C[C@@H]1[C@H]([15*])C(=O)N1[10*]', '[7*]=Cc1cccc... |
CC(=O)NC1CCCN(C(=O)NCc2ccc(-c3ccn[nH]3)cc2)C1 | {
"ESOL (logS)": -5.7094570000000004,
"LogP": 1.8867999999999998,
"Molecular Weight": 341.415,
"QED": 0.7930631096609697
} | C18H23N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccn[nH]1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ccn[nH]1', '[16*]c1ccc([16*]... |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4cc(Cl)c[nH]c-4n3)cc2)nc(C)n1 | {
"ESOL (logS)": -9.6246256,
"LogP": 3.501340000000001,
"Molecular Weight": 503.9970000000002,
"QED": 0.3250354246274926
} | C20H18ClN7O3S2 | ['[14*]c1cc(C)nc(C)n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2cc(Cl)c[nH]c-2n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2cc(Cl)c[nH]c-2n1', ['11', ... |
Cc1c(C(=O)c2ccccc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] | {
"ESOL (logS)": -4.521948200000001,
"LogP": 2.2994200000000005,
"Molecular Weight": 314.72800000000007,
"QED": 0.4137831385697382
} | C16H11ClN2O3 | ['[14*]c1c(C)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[14*]c1c(C)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
C=CCN(CC=C)C(=O)c1cnc(N2CCCC2)nc1N | {
"ESOL (logS)": -6.593791399999999,
"LogP": 1.4731999999999998,
"Molecular Weight": 287.36699999999996,
"QED": 0.8019460422884788
} | C15H21N5O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ncc([16*])c(N)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']]] |
Cc1ccc(Cl)cc1NC(=O)c1ccc(-c2nc(CSc3ccccc3)c(C)o2)cc1 | {
"ESOL (logS)": -11.242202200000003,
"LogP": 7.156440000000005,
"Molecular Weight": 448.9750000000002,
"QED": 0.3178321537345026
} | C25H21ClN2O2S | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c(C)o1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']], ['[14*]c1nc([14*])c(C)o1... |
O=C(NCCC(O)c1ccc2c(c1)OCO2)c1ccsc1 | {
"ESOL (logS)": -6.43929,
"LogP": 2.3303000000000003,
"Molecular Weight": 305.35499999999996,
"QED": 0.8894389431286372
} | C15H15NO4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC([8*])O', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]CCC([8*])O', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1cc(C)c(Cl)cc1S(=O)(=O)n1ccnc1C(C)C | {
"ESOL (logS)": -6.533459800000002,
"LogP": 3.2139200000000017,
"Molecular Weight": 328.8210000000001,
"QED": 0.8642315495111925
} | C14H17ClN2O3S | ['[3*]OC', '[14*]c1nccn1S(=O)(=O)c1cc(Cl)c(C)cc1[16*]', '[8*]C(C)C'] | [['[3*]OC', '[14*]c1nccn1S(=O)(=O)c1cc(Cl)c(C)cc1[16*]', ['3', '16']], ['[8*]C(C)C', '[14*]c1nccn1S(=O)(=O)c1cc(Cl)c(C)cc1[16*]', ['8', '14']]] |
CCOC(=O)NCCCCCCC(=O)Nc1ccccc1 | {
"ESOL (logS)": -10.0754208,
"LogP": 3.3217000000000017,
"Molecular Weight": 292.37899999999996,
"QED": 0.686030363815005
} | C16H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CCCCCC[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CCCCCNC(=O)N(C)Cc1ccc(C(=O)NC)cc1 | {
"ESOL (logS)": -8.060663,
"LogP": 2.3778000000000006,
"Molecular Weight": 291.395,
"QED": 0.7576901062105512
} | C16H25N3O2 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16'... |
CC(C)Cc1cc(CNC(=O)c2c(O)cccc2O)on1 | {
"ESOL (logS)": -6.206986800000001,
"LogP": 2.2143,
"Molecular Weight": 290.319,
"QED": 0.7843470526009081
} | C15H18N2O4 | ['[8*]CC(C)C', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(O)cccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(O)cccc1O', ['6', '16']], ['[8*]CC(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
Cc1c(C(=O)Nc2ccccc2Cl)nnn1-c1cccc(F)c1 | {
"ESOL (logS)": -6.061577600000001,
"LogP": 3.6205200000000017,
"Molecular Weight": 330.75,
"QED": 0.7975479536677382
} | C16H12ClFN4O | ['[9*]n1nnc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1cccc(F)c1', ['9', '16']]] |
COc1cccc(C2NCCc3cc(C)cc(C)c32)n1 | {
"ESOL (logS)": -4.573380200000001,
"LogP": 2.942140000000001,
"Molecular Weight": 268.35999999999996,
"QED": 0.9090022555766494
} | C17H20N2O | ['[3*]OC', '[14*]c1cccc(C2NCCc3cc(C)cc(C)c32)n1'] | [['[3*]OC', '[14*]c1cccc(C2NCCc3cc(C)cc(C)c32)n1', ['3', '14']]] |
O=C1C(CCl)=C(CCl)C(=O)c2ccccc21 | {
"ESOL (logS)": -4.558694000000001,
"LogP": 2.839800000000001,
"Molecular Weight": 255.10000000000002,
"QED": 0.7612424366880483
} | C12H8Cl2O2 | ['O=C1C(CCl)=C(CCl)C(=O)c2ccccc21'] | [] |
COc1c(Br)cc(N2CCCCS2(=O)=O)nc1C(=O)NCc1cc(F)cc(F)c1 | {
"ESOL (logS)": -8.068288200000001,
"LogP": 2.990900000000001,
"Molecular Weight": 490.32600000000014,
"QED": 0.6966647113387123
} | C18H18BrF2N3O4S | ['[3*]OC', '[14*]c1cc(Br)c([16*])c([14*])n1', '[5*]N1CCCCS1(=O)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc(Br)c([16*])c([14*])n1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCS1(=O)=O', '[14*]c1cc(Br)c([16*])c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c([16*])c([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc(F)cc(F)c1',... |
CC1(C)COCCN1C(=O)CNC(=O)NCc1ccco1 | {
"ESOL (logS)": -4.6863078,
"LogP": 0.7162000000000001,
"Molecular Weight": 295.339,
"QED": 0.8568972984263432
} | C14H21N3O4 | ['[5*]N1CCOCC1(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccccc1OC(=O)c1cnn(C(C)(C)C)c1 | {
"ESOL (logS)": -4.651993800000001,
"LogP": 3.165720000000002,
"Molecular Weight": 258.32099999999997,
"QED": 0.6135965811862009
} | C15H18N2O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CC(C)NC(=O)Cn1nc(-c2ccc(F)cc2)ccc1=O | {
"ESOL (logS)": -5.255342,
"LogP": 1.5739999999999994,
"Molecular Weight": 289.31000000000006,
"QED": 0.9290052336369153
} | C15H16FN3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cn1cc(CNc2ccccc2)c(-c2ccncc2)n1 | {
"ESOL (logS)": -6.0582044,
"LogP": 3.0942000000000007,
"Molecular Weight": 264.332,
"QED": 0.7870775644917978
} | C16H16N4 | ['[14*]c1nn(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', ['8', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1', ['14', '16']]] |
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