smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc(C)c(C(=O)N2CCN(c3cccc(Cl)c3)C(=O)C2)cn1 | {
"ESOL (logS)": -5.043376000000001,
"LogP": 2.840840000000001,
"Molecular Weight": 343.8140000000001,
"QED": 0.842170015775968
} | C18H18ClN3O2 | ['[16*]c1cnc(C)cc1C', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnc(C)cc1C', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[16*]c1cccc(Cl)c1', ['10', '16']]] |
CCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2CCN2CCOCC2)cc1 | {
"ESOL (logS)": -9.717415400000002,
"LogP": 1.5636999999999999,
"Molecular Weight": 434.56200000000024,
"QED": 0.5914967555930324
} | C21H30N4O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1C(=S)N([10*])C(=O)C1[13*]', '[8*]CC', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1C(=S)N([10*])C(=O)C1[13*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[5*]N1C(=S)N([... |
COc1cccc(C(C#N)N(C)C(=O)c2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -6.875438800000001,
"LogP": 3.6854800000000028,
"Molecular Weight": 314.772,
"QED": 0.8645777053323437
} | C17H15ClN2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C([8*])C#N', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]C([8*])C#N', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCCCCOc1cccc(CC2CN=C(N)N=C2N)c1 | {
"ESOL (logS)": -8.7416534,
"LogP": 2.4898999999999996,
"Molecular Weight": 302.422,
"QED": 0.7233212111111333
} | C17H26N4O | ['[4*]CCCCCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[15*]C1CN=C(N)N=C1N'] | [['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[15*]C1CN=C(N)N=C1N', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)c1ccsc1NC(=O)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -6.169307800000001,
"LogP": 3.8058000000000014,
"Molecular Weight": 329.29900000000004,
"QED": 0.8714476131503893
} | C14H10F3NO3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C=CCN(Cc1ccccc1F)S(=O)(=O)N(C)C(C)C | {
"ESOL (logS)": -8.2616548,
"LogP": 2.3987000000000007,
"Molecular Weight": 300.399,
"QED": 0.7255504280534453
} | C14H21FN2O2S | ['[4*]CC=C', '[5*]N([5*])S(=O)(=O)N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1F', '[4*]C(C)C'] | [['[4*]CC=C', '[5*]N([5*])S(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])S(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])S(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1cccc2cc(C(=O)Nc3cccc4cccnc34)oc12 | {
"ESOL (logS)": -6.376055400000001,
"LogP": 4.241900000000002,
"Molecular Weight": 318.33200000000005,
"QED": 0.6133642460191687
} | C19H14N2O3 | ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cccc([16*])c2o1', ['6', '14']]] |
CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(C)cc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1 | {
"ESOL (logS)": -9.616788000000003,
"LogP": 5.6787200000000055,
"Molecular Weight": 477.6120000000002,
"QED": 0.3235330890501444
} | C30H31N5O | ['[4*]CC', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=C(c1ccc(C)cc1)c1nc2ccccc2[nH]1'] | [['[4*]CC', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[7*]=C1C(=O)Nc2ccc([16*])cc21', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=C(c1ccc(C)cc1)c1nc2ccccc2[nH]1', ['7', '7']]] |
CN(C1=C(c2ccc(Cl)cc2)C(=O)NC1=O)c1ccccc1 | {
"ESOL (logS)": -5.5267441999999996,
"LogP": 2.8439000000000005,
"Molecular Weight": 312.756,
"QED": 0.8866691616619375
} | C17H13ClN2O2 | ['[5*]N(C)C1=C(c2ccc(Cl)cc2)C(=O)NC1=O', '[16*]c1ccccc1'] | [['[5*]N(C)C1=C(c2ccc(Cl)cc2)C(=O)NC1=O', '[16*]c1ccccc1', ['5', '16']]] |
Cc1nc2c3ccccc3nc(NCCNC(=O)c3ccccc3)n2n1 | {
"ESOL (logS)": -6.689169399999999,
"LogP": 2.4278199999999996,
"Molecular Weight": 346.39399999999995,
"QED": 0.5423101618003149
} | C19H18N6O | ['[14*]c1nc2ccccc2c2nc(C)nn12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[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*]', '[14*]c1nc2ccccc2c2nc(C)nn12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC1CC1C(=O)N(C)Cc1csc(C#CCCO)c1 | {
"ESOL (logS)": -5.5765438,
"LogP": 2.0964,
"Molecular Weight": 277.38899999999995,
"QED": 0.8562389881207285
} | C15H19NO2S | ['[15*]C1CC1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1csc(C#CCCO)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1C', ['6', '15']], ['[4*]C[8*]', '[16*]c1csc(C#CCCO)c1', ['8', '16']]] |
O=C1/C(=C/c2ccco2)NC(=S)N1CN1CCCCC1 | {
"ESOL (logS)": -4.658309200000001,
"LogP": 1.7806,
"Molecular Weight": 291.3760000000001,
"QED": 0.6793552194925809
} | C14H17N3O2S | ['[7*]=C1NC(=S)N([10*])C1=O', '[7*]=Cc1ccco1', '[8*]CN1CCCCC1'] | [['[7*]=C1NC(=S)N([10*])C1=O', '[7*]=Cc1ccco1', ['7', '7']], ['[8*]CN1CCCCC1', '[7*]=C1NC(=S)N([10*])C1=O', ['8', '10']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC1=O | {
"ESOL (logS)": -8.659058499999992,
"LogP": -4.627930000000013,
"Molecular Weight": 845.9119999999999,
"QED": 0.056648319525006714
} | C37H55N11O12 | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)CNC(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]CC(=O)O', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]CO'] | [['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)CNC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)CNC(=O... |
O=C(/C=C/c1cc(C(=O)c2ccccc2)cn1-c1ccccc1)NO | {
"ESOL (logS)": -7.237572800000001,
"LogP": 3.2269000000000005,
"Molecular Weight": 332.35900000000004,
"QED": 0.326066210613298
} | C20H16N2O3 | ['[7*]=CC(=O)NO', '[7*]=Cc1cc([16*])cn1[9*]', '[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[7*]=Cc1cc([16*])cn1[9*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=CC(=O)NO', '[7*]=Cc1cc([16*])cn1[9*]', ['7', '7']], ['[7*]=Cc1cc([16*])cn1[9*]', '[16*]c1ccccc1', ['9', '16']]] |
Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C | {
"ESOL (logS)": -8.928318000000004,
"LogP": 5.530000000000005,
"Molecular Weight": 490.39000000000027,
"QED": 0.3605548069712698
} | C27H21Cl2N3O2 | ['[14*]c1cncn1C', '[8*]C([8*])([8*])O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc2c(c1)c([16*])cc(=O)n2C', '[16*]c1cccc(Cl)c1'] | [['[8*]C([8*])([8*])O', '[14*]c1cncn1C', ['8', '14']], ['[8*]C([8*])([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1ccc2c(c1)c([16*])cc(=O)n2C', ['8', '16']], ['[16*]c1ccc2c(c1)c([16*])cc(=O)n2C', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O | {
"ESOL (logS)": -10.855885000000004,
"LogP": 6.452500000000008,
"Molecular Weight": 447.5500000000002,
"QED": 0.47221946264449477
} | C28H30FNO3 | ['[8*]C([8*])C', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(F)cc1', '[10*]N1CCC([13*])([13*])OC1=O', '[8*]CC(C)(C)O', '[16*]c1ccccc1'] | [['[8*]C([8*])C', '[10*]N1CCC([13*])([13*])OC1=O', ['8', '10']], ['[8*]CC(C)(C)O', '[10*]N1CCC([13*])([13*])OC1=O', ['8', '13']], ['[8*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCC([13*])([13*])OC1=O', '[16*]c1ccccc1', ['13', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CCOc1ccccc1NC(=O)NCc1cccnc1 | {
"ESOL (logS)": -6.657444000000001,
"LogP": 2.8020000000000014,
"Molecular Weight": 271.32,
"QED": 0.8785718714393006
} | C15H17N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[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*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Fc1cccc(N2CCN3CC(Oc4cncnc4)CC3C2)c1 | {
"ESOL (logS)": -4.9123448000000005,
"LogP": 1.9576,
"Molecular Weight": 314.3640000000001,
"QED": 0.8661340017517326
} | C17H19FN4O | ['[16*]c1cccc(F)c1', '[5*]N1CCN2CC([15*])CC2C1', '[3*]O[3*]', '[16*]c1cncnc1'] | [['[3*]O[3*]', '[5*]N1CCN2CC([15*])CC2C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cncnc1', ['3', '16']], ['[5*]N1CCN2CC([15*])CC2C1', '[16*]c1cccc(F)c1', ['5', '16']]] |
COCc1cn(C2=NCC(=O)N3CCc4c(C5=CCCC5)cccc4C3=C2)cn1 | {
"ESOL (logS)": -6.206684200000002,
"LogP": 3.2828000000000026,
"Molecular Weight": 388.4710000000001,
"QED": 0.8107555564923025
} | C23H24N4O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cn(C2=NCC(=O)N3CCc4c(C5=CCCC5)cccc4C3=C2)cn1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1cn(C2=NCC(=O)N3CCc4c(C5=CCCC5)cccc4C3=C2)cn1', ['8', '14']]] |
COCCNC(=O)c1c(-c2ccccc2)nn2ccccc12 | {
"ESOL (logS)": -6.5389454,
"LogP": 2.3775000000000004,
"Molecular Weight": 295.34200000000004,
"QED": 0.7352708872755511
} | C17H17N3O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn2ccccc2c1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn2ccccc2c1[16*]', ['6', '16']], ['[14*]c1nn2ccccc2c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)c1cc(NCc2noc(-c3ccco3)n2)n2nccc2n1 | {
"ESOL (logS)": -6.914846800000001,
"LogP": 3.107800000000001,
"Molecular Weight": 324.344,
"QED": 0.6024211130138957
} | C16H16N6O2 | ['[8*]C(C)C', '[14*]c1cc([14*])n2nccc2n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])n2nccc2n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
c1cnc2[nH]cnc2c1 | {
"ESOL (logS)": -0.9840643999999997,
"LogP": 0.9578999999999999,
"Molecular Weight": 119.12699999999998,
"QED": 0.5607362152362961
} | C6H5N3 | ['c1cnc2[nH]cnc2c1'] | [] |
CC(=O)Nc1ncc(C(=O)Nc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)s1 | {
"ESOL (logS)": -9.528421400000003,
"LogP": 5.703200000000003,
"Molecular Weight": 471.51700000000017,
"QED": 0.30597479131193045
} | C25H18FN5O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', '[14*]c1nc2cc(F)ccc2[nH]1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c... |
Cc1cc(-c2ccnc(C)c2C#Cc2ccc(N)nc2)ccn1 | {
"ESOL (logS)": -4.0888502,
"LogP": 3.1374400000000007,
"Molecular Weight": 300.365,
"QED": 0.7012045720504382
} | C19H16N4 | ['[16*]c1ccnc(C)c1', '[16*]c1ccnc(C)c1C#Cc1ccc(N)nc1'] | [['[16*]c1ccnc(C)c1', '[16*]c1ccnc(C)c1C#Cc1ccc(N)nc1', ['16', '16']]] |
CC1(C)CC2=NC3=C(C(=O)c4ccccc43)C(c3ccc(Cl)cc3)C2=C(O)C1 | {
"ESOL (logS)": -6.587545400000003,
"LogP": 6.117900000000004,
"Molecular Weight": 389.8820000000001,
"QED": 0.6384091789623487
} | C24H20ClNO2 | ['[15*]C1C2=C(O)CC(C)(C)CC2=NC2=C1C(=O)c1ccccc12', '[16*]c1ccc(Cl)cc1'] | [['[15*]C1C2=C(O)CC(C)(C)CC2=NC2=C1C(=O)c1ccccc12', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
CC(C)(C)c1ccc(C(=O)NNc2ncccc2-n2cccc2)cc1 | {
"ESOL (logS)": -6.9512436000000015,
"LogP": 3.926700000000002,
"Molecular Weight": 334.42300000000006,
"QED": 0.7109050390640409
} | C20H22N4O | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[6*]C(=O)NNc1ncccc1[16*]', '[9*]n1cccc1'] | [['[6*]C(=O)NNc1ncccc1[16*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccc1', '[6*]C(=O)NNc1ncccc1[16*]', ['9', '16']]] |
CC(=O)NC(C)c1nc2ccccc2n1Cc1ccccc1Cl | {
"ESOL (logS)": -7.0475660000000016,
"LogP": 3.935100000000003,
"Molecular Weight": 327.81500000000005,
"QED": 0.7887376105929075
} | C18H18ClN3O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C([8*])C', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C([8*])C', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
C#CCCCCCCCCC(=O)N[C@H]1CCCCNC1=O | {
"ESOL (logS)": -9.6399616,
"LogP": 2.5253000000000005,
"Molecular Weight": 292.423,
"QED": 0.5066135515617636
} | C17H28N2O2 | ['[1*]C(=O)CCCCCCCCC#C', '[5*]N[5*]', '[15*][C@H]1CCCCNC1=O'] | [['[1*]C(=O)CCCCCCCCC#C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CCCCNC1=O', ['5', '15']]] |
O=C(Nc1ccccc1Cl)c1cccn(Cc2ccccc2)c1=O | {
"ESOL (logS)": -7.031971800000001,
"LogP": 3.8023000000000025,
"Molecular Weight": 338.79400000000004,
"QED": 0.7862348246070499
} | C19H15ClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(Cl)cc1-c1csc2nc(N)cn12 | {
"ESOL (logS)": -4.741872400000002,
"LogP": 3.307000000000002,
"Molecular Weight": 279.752,
"QED": 0.7829113171064762
} | C12H10ClN3OS | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[14*]c1csc2nc(N)cn12'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[14*]c1csc2nc(N)cn12', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]] |
Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(C#N)n4)c4ccccc43)c(Cl)c2)n1 | {
"ESOL (logS)": -10.087050600000005,
"LogP": 5.486400000000004,
"Molecular Weight": 573.0030000000002,
"QED": 0.3186808326646061
} | C30H23ClF2N6O2 | ['[9*]n1ccc(C)n1', '[16*]c1ccc([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccc(C#N)n1'] | [['[1*]C([6*])=O', '[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]C[8*]', '[14*]c1cccc(C#N)n1', [... |
CC(=O)Nc1cccc(NC(=O)COc2ccccc2C#N)c1 | {
"ESOL (logS)": -6.6583484,
"LogP": 2.53418,
"Molecular Weight": 309.325,
"QED": 0.8875484276686547
} | C17H15N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C#N'] | [['[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*]c1ccccc1C#N', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O)C(=O)c1ccccc1 | {
"ESOL (logS)": -11.064277000000006,
"LogP": -1.7997999999999919,
"Molecular Weight": 622.6050000000002,
"QED": 0.1768624306311126
} | C18H26N2O16S3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])C([15*])[C@@H]1[15*]', '[3*]OC', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])C([15*])[C@@H]1[15*]', ['3', '13']], ['[3*]OS(=O)(=O)O', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])C([15*])[C@@H]1[15*]', ['3', '15']], ['[3*]OS(=O)(=O)O', '[13*][C@H]1O[C@H]([13*... |
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N2CCC[C@H]2C(=O)OCC(C)(C)C)N2CCC[C@H]2C(=O)OCC(C)(C)C)[C@@H](O)[C@@]1(C)O | {
"ESOL (logS)": -12.966697200000002,
"LogP": 2.6585000000000014,
"Molecular Weight": 725.7810000000003,
"QED": 0.22430088675089546
} | C32H52N7O10P | ['[3*]OC', '[9*]n1cnc2c([14*])nc(N)nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', '[4*]C[8*]', '[3*]OP(=O)(N1CCC[C@H]1[13*])N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(C)(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OP(=O)(N1CCC[C@H]1[13*])N1CCC[C@H]1[13*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)(C)C', ['3', '4']], ['[3*]OC', '[9*]n1cnc2c([14*])nc(N)nc21', ['3', '14']], ['[1*]C([6*]... |
O=C(O)/C=C/c1cccc2c(=O)[nH]ccc12 | {
"ESOL (logS)": -3.4146065999999995,
"LogP": 1.6259,
"Molecular Weight": 215.208,
"QED": 0.7477133851880984
} | C12H9NO3 | ['[7*]=CC(=O)O', '[7*]=Cc1cccc2c(=O)[nH]ccc12'] | [['[7*]=CC(=O)O', '[7*]=Cc1cccc2c(=O)[nH]ccc12', ['7', '7']]] |
Oc1ccccc1-[n+]1ccc2c(c1)[nH]c1ccccc12.[Cl-] | {
"ESOL (logS)": -2.4155554,
"LogP": 0.30739999999999973,
"Molecular Weight": 296.75700000000006,
"QED": 0.4876796159232302
} | C17H13ClN2O | ['Oc1ccccc1-[n+]1ccc2c(c1)[nH]c1ccccc12', '[Cl-]'] | [] |
COc1ccccc1[C@H]1CC(=O)c2cnc(Nc3ccc(C)cc3)nc2C1 | {
"ESOL (logS)": -7.435909400000003,
"LogP": 4.449920000000003,
"Molecular Weight": 359.4290000000001,
"QED": 0.7454813231160797
} | C22H21N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1ncc2c(n1)C[C@@H]([15*])CC2=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)C[C@@H]([15*])CC2=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[14*]c1ncc2c(n1)C[C@@H]([15*])CC2=O', '[16*]c1ccccc1[16*]', ['15', '16']]] |
C/C(=C\Cc1cc2ccc(=O)oc2cc1O)CO | {
"ESOL (logS)": -4.4380353999999995,
"LogP": 1.9796999999999998,
"Molecular Weight": 246.26199999999997,
"QED": 0.6413844356235442
} | C14H14O4 | ['[7*]=C(C)CO', '[7*]=CC[8*]', '[16*]c1cc2ccc(=O)oc2cc1O'] | [['[7*]=C(C)CO', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1cc2ccc(=O)oc2cc1O', ['8', '16']]] |
COC(=O)Cc1csc(NC(=O)NC2CCC(C)CC2)n1 | {
"ESOL (logS)": -5.880767400000001,
"LogP": 2.5588000000000006,
"Molecular Weight": 311.4070000000001,
"QED": 0.8374844778538549
} | C14H21N3O3S | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC(C)CC1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC(C)N=C(NC#N)SCc1ccccc1F | {
"ESOL (logS)": -5.177453400000001,
"LogP": 2.893980000000001,
"Molecular Weight": 251.32999999999998,
"QED": 0.38873482634177303
} | C12H14FN3S | ['[11*]SC(=NC(C)C)NC#N', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]C[8*]', '[11*]SC(=NC(C)C)NC#N', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCOC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1 | {
"ESOL (logS)": -6.6862752,
"LogP": 1.5349399999999997,
"Molecular Weight": 285.365,
"QED": 0.8046125717556575
} | C13H19NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1'] | [['[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*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']]] |
O=C(CSc1nc2ccccc2[nH]c1=O)N1CCCC1 | {
"ESOL (logS)": -4.555720000000001,
"LogP": 1.6376,
"Molecular Weight": 289.3600000000001,
"QED": 0.8723449715541486
} | C14H15N3O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2[nH]c1=O', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2[nH]c1=O', ['11', '14']]] |
Cn1c2ccccc2n2c(C3(O)CCCC3)nnc12 | {
"ESOL (logS)": -3.0221538,
"LogP": 1.9825999999999997,
"Molecular Weight": 256.30899999999997,
"QED": 0.7240278839557409
} | C14H16N4O | ['[14*]c1nnc2n(C)c3ccccc3n12', '[15*]C1(O)CCCC1'] | [['[14*]c1nnc2n(C)c3ccccc3n12', '[15*]C1(O)CCCC1', ['14', '15']]] |
CCCN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2ccccc21 | {
"ESOL (logS)": -9.141687200000002,
"LogP": 3.8554000000000013,
"Molecular Weight": 477.5460000000002,
"QED": 0.4969400670116102
} | C24H23N5O4S | ['[16*]c1ccc(/N=C2\\C(=O)N(CCC)c3ccccc32)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(/N=C2\\C(=O)N(CCC)c3ccccc32)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
CN(C)CC(C)(C)COc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1 | {
"ESOL (logS)": -13.352677600000007,
"LogP": 6.782000000000007,
"Molecular Weight": 490.64800000000025,
"QED": 0.34565398665555225
} | C29H38N4O3 | ['[5*]N(C)C', '[4*]CC(C)(C)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)(C)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(C)(C)C[4*]', '[5*]N(C)... |
O=C(Nc1cnc2ccccc2c1)C1CC=CCC1 | {
"ESOL (logS)": -4.9100134,
"LogP": 3.529600000000002,
"Molecular Weight": 252.31699999999998,
"QED": 0.8306735867995085
} | C16H16N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']]] |
CC(Sc1ncccn1)C(=O)NCC1CC=CCC1 | {
"ESOL (logS)": -6.460547600000001,
"LogP": 2.4297000000000004,
"Molecular Weight": 277.39300000000003,
"QED": 0.5100410742431664
} | C14H19N3OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ncccn1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC=CCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*]C1CC=CCC1', ['8', '15']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
COC(=O)Nc1ccc(NC(=O)CCC(C)(C)C)cc1 | {
"ESOL (logS)": -6.482493400000001,
"LogP": 3.6297000000000024,
"Molecular Weight": 278.3519999999999,
"QED": 0.8833430512288936
} | C15H22N2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCC(C)(C)C'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
C[C@@H]1CN(c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C | {
"ESOL (logS)": -5.2742924,
"LogP": 2.0915,
"Molecular Weight": 380.4270000000001,
"QED": 0.6932436773054226
} | C20H21FN6O | ['[5*]N1CCN([5*])[C@H](C)C1', '[16*]c1ccc(F)cc1', '[14*]c1cc(=O)n(C)c([14*])n1', '[14*]c1ccncn1'] | [['[5*]N1CCN([5*])[C@H](C)C1', '[14*]c1cc(=O)n(C)c([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])[C@H](C)C1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[14*]c1cc(=O)n(C)c([14*])n1', '[14*]c1ccncn1', ['14', '14']]] |
O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -10.618032800000002,
"LogP": 5.419300000000003,
"Molecular Weight": 437.3990000000001,
"QED": 0.38033745809798936
} | C19H14F3N3O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc... |
O=C(CCn1nc(-c2ccccc2)ccc1=O)NCC1CCCO1 | {
"ESOL (logS)": -6.9190088,
"LogP": 1.5956,
"Molecular Weight": 327.3840000000002,
"QED": 0.8744247144526748
} | C18H21N3O3 | ['[1*]C(=O)CC[8*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nn(C)cc1CN(Cc1ccc(F)cc1)CC1CCCO1 | {
"ESOL (logS)": -7.904686200000001,
"LogP": 3.048820000000002,
"Molecular Weight": 317.40800000000013,
"QED": 0.8201777594570383
} | C18H24FN3O | ['[16*]c1cn(C)nc1C', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cn(C)nc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(=O)Nc1ccc(CCNC(=O)c2cn(C)nc2C(C)(C)C)cc1 | {
"ESOL (logS)": -6.935701600000001,
"LogP": 2.6485000000000003,
"Molecular Weight": 342.4430000000001,
"QED": 0.8769234925413215
} | C19H26N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16... |
O=C(NCc1cccnc1-n1cccn1)C1CC(=O)N(CC2CC2)C1 | {
"ESOL (logS)": -6.707733800000001,
"LogP": 1.142,
"Molecular Weight": 339.39900000000017,
"QED": 0.8558267991214711
} | C18H21N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[9*]n1cccn1', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[9*]n1cccn1', '[14*]c1ncccc1[16... |
COCCNC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1 | {
"ESOL (logS)": -7.050247800000001,
"LogP": 3.194840000000002,
"Molecular Weight": 305.40299999999996,
"QED": 0.8338782789473391
} | C15H19N3O2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
CCc1noc(CC)c1CNC(=O)N1CCN(Cc2ccon2)CC1 | {
"ESOL (logS)": -7.1153218,
"LogP": 1.8148,
"Molecular Weight": 347.4190000000001,
"QED": 0.8574326136669315
} | C17H25N5O3 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccon1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccon1... |
CCC(=O)Nc1cccc(NC(=O)c2c(C)nn(C)c2C)c1 | {
"ESOL (logS)": -5.928020600000001,
"LogP": 2.637740000000001,
"Molecular Weight": 300.362,
"QED": 0.9110384779924078
} | C16H20N4O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C', ['6', '16']]] |
Cc1cccc(NC(=O)c2ccc(OCC(C)C)cc2)n1 | {
"ESOL (logS)": -7.355611400000002,
"LogP": 3.677120000000002,
"Molecular Weight": 284.359,
"QED": 0.9108961786027918
} | C17H20N2O2 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
N#Cc1ccc(NC(=O)CNC(=O)Nc2ccccc2)cc1 | {
"ESOL (logS)": -5.6893892,
"LogP": 2.31848,
"Molecular Weight": 294.314,
"QED": 0.8073222956697061
} | C16H14N4O2 | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['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*]c1ccc(C#N)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1ccc(-n2nnnc2SCC(=O)NC2CCCCC2C)cc1 | {
"ESOL (logS)": -6.957290000000002,
"LogP": 2.757720000000001,
"Molecular Weight": 345.4720000000002,
"QED": 0.8437235894655154
} | C17H23N5OS | ['[16*]c1ccc(C)cc1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cc1cnc(C(=O)N2CCCCC2c2n[nH]cc2C)cn1 | {
"ESOL (logS)": -4.1350584,
"LogP": 2.1839399999999998,
"Molecular Weight": 285.351,
"QED": 0.9173832841276094
} | C15H19N5O | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[14*]c1n[nH]cc1C'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[5*]N1CCCCC1[13*]', '[14*]c1n[nH]cc1C', ['13', '14']]] |
CC(C)N1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1 | {
"ESOL (logS)": -8.225252800000003,
"LogP": 3.929700000000002,
"Molecular Weight": 441.5390000000002,
"QED": 0.4877740580874857
} | C25H27N7O | ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[14*]c1ccnc([14*])n1', '[14*]c1ccccn1',... |
Cc1cc(C#N)ccc1S(=O)(=O)N1CC(CO)C1 | {
"ESOL (logS)": -3.6832813999999994,
"LogP": 0.4795000000000001,
"Molecular Weight": 266.322,
"QED": 0.8624007842261383
} | C12H14N2O3S | ['[12*]S(=O)(=O)c1ccc(C#N)cc1C', '[5*]N1CC([15*])C1', '[8*]CO'] | [['[5*]N1CC([15*])C1', '[12*]S(=O)(=O)c1ccc(C#N)cc1C', ['5', '12']], ['[8*]CO', '[5*]N1CC([15*])C1', ['8', '15']]] |
O=C(O)c1cnc2nc(N3CCC3)c(F)c(O)c2c1O | {
"ESOL (logS)": -3.1428993999999997,
"LogP": 1.0883999999999996,
"Molecular Weight": 279.227,
"QED": 0.7548401283564096
} | C12H10FN3O4 | ['[6*]C(=O)O', '[14*]c1nc2ncc([16*])c(O)c2c(O)c1F', '[5*]N1CCC1'] | [['[5*]N1CCC1', '[14*]c1nc2ncc([16*])c(O)c2c(O)c1F', ['5', '14']], ['[6*]C(=O)O', '[14*]c1nc2ncc([16*])c(O)c2c(O)c1F', ['6', '16']]] |
Cc1ccsc1-c1cccc(NC(=O)N(C)C(C)CC#N)c1 | {
"ESOL (logS)": -7.307563200000002,
"LogP": 4.489400000000003,
"Molecular Weight": 313.4260000000001,
"QED": 0.9038375895395953
} | C17H19N3OS | ['[14*]c1sccc1C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C(C)CC#N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)CC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1sccc1C', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccccc1CNC(=O)CCCc1ccccc1 | {
"ESOL (logS)": -8.6795092,
"LogP": 3.3343000000000016,
"Molecular Weight": 283.3709999999999,
"QED": 0.8461049121577505
} | C18H21NO2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccc(/C=C2\NC(=O)c3ccccc3C2=O)cc1)c1ccccc1 | {
"ESOL (logS)": -6.474873400000001,
"LogP": 3.906100000000002,
"Molecular Weight": 368.39200000000005,
"QED": 0.6885484878102115
} | C23H16N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1NC(=O)c2ccccc2C1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1NC(=O)c2ccccc2C1=O', ['7', '7']]] |
Clc1ccc(Nc2nc3nonc3n3cnnc23)cc1 | {
"ESOL (logS)": -3.805779,
"LogP": 2.057499999999999,
"Molecular Weight": 287.67,
"QED": 0.6027161734788752
} | C11H6ClN7O | ['[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[14*]c1nc2nonc2n2cnnc12'] | [['[5*]N[5*]', '[14*]c1nc2nonc2n2cnnc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
COC(=O)c1cnc(N2CCN(c3ccccc3F)CC2)c2ccccc12 | {
"ESOL (logS)": -6.192402600000002,
"LogP": 3.4871000000000025,
"Molecular Weight": 365.4080000000002,
"QED": 0.665142816281804
} | C21H20FN3O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ncc([16*])c2ccccc12', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])c2ccccc12', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c2ccccc12', ['6', '16']]] |
O=C1CCCN1c1ccccc1NCc1cccc2cccnc12 | {
"ESOL (logS)": -7.007261400000002,
"LogP": 3.9737000000000027,
"Molecular Weight": 317.39200000000005,
"QED": 0.7916013880123473
} | C20H19N3O | ['[10*]N1CCCC1=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1NC(=O)C1CCCCC1 | {
"ESOL (logS)": -8.172428000000004,
"LogP": 4.365900000000003,
"Molecular Weight": 367.40500000000026,
"QED": 0.6051310619704204
} | C20H21N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1ccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c2c1 | {
"ESOL (logS)": -4.7627884,
"LogP": 1.8214,
"Molecular Weight": 325.37199999999996,
"QED": 0.7653888735839628
} | C17H19N5O2 | ['[3*]OC', '[14*]c1ncnc2c1[nH]c1ccc([16*])cc12', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[3*]OC', '[14*]c1ncnc2c1[nH]c1ccc([16*])cc12', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc2c1[nH]c1ccc([16*])cc12', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)c(Cl)cc12 | {
"ESOL (logS)": -10.307119400000001,
"LogP": 4.036200000000004,
"Molecular Weight": 365.857,
"QED": 0.6623299931063191
} | C19H24ClNO4 | ['[8*]CCCC', '[16*]c1cc2oc(=O)cc([16*])c2cc1Cl', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2oc(=O)cc([16*])c2cc1Cl', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]CCCC', '[16*]c1cc2oc(=O)cc([16*])c2cc1Cl', ['8', '16']]] |
CC(C)n1c(-c2ccc(=O)[nH]c2)nc2ccccc21 | {
"ESOL (logS)": -4.499166000000001,
"LogP": 2.972500000000001,
"Molecular Weight": 253.305,
"QED": 0.7629507227648636
} | C15H15N3O | ['[8*]C(C)C', '[9*]n1c([14*])nc2ccccc21', '[16*]c1ccc(=O)[nH]c1'] | [['[8*]C(C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1ccc(=O)[nH]c1', ['14', '16']]] |
COc1cccc(CNC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)c1 | {
"ESOL (logS)": -11.206492800000003,
"LogP": 4.8662000000000045,
"Molecular Weight": 458.5140000000002,
"QED": 0.4060447690063579
} | C27H26N2O5 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']... |
Cc1ccc(CC(=O)NNC(=O)c2ccncc2)cc1C | {
"ESOL (logS)": -4.5590004,
"LogP": 1.70214,
"Molecular Weight": 283.3310000000001,
"QED": 0.8422705277774487
} | C16H17N3O2 | ['[16*]c1ccc(C)c(C)c1', '[6*]C(=O)NNC(=O)C[8*]', '[16*]c1ccncc1'] | [['[6*]C(=O)NNC(=O)C[8*]', '[16*]c1ccncc1', ['6', '16']], ['[6*]C(=O)NNC(=O)C[8*]', '[16*]c1ccc(C)c(C)c1', ['8', '16']]] |
Cc1c(NC(=O)c2cccc(F)c2)cccc1-n1cnnn1 | {
"ESOL (logS)": -4.995352199999999,
"LogP": 2.362119999999999,
"Molecular Weight": 297.293,
"QED": 0.8051889055286525
} | C15H12FN5O | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1C', ['9', '16']]] |
CCC(COc1cc(Cl)cc(Cl)c1)OC(=O)NCc1ccccc1 | {
"ESOL (logS)": -10.237848000000003,
"LogP": 5.077200000000004,
"Molecular Weight": 368.2600000000001,
"QED": 0.7417017662535397
} | C18H19Cl2NO3 | ['[4*]CC([4*])CC', '[3*]O[3*]', '[16*]c1cc(Cl)cc(Cl)c1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)cc(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)n(CCCN(C)c2nc3c(s2)c(C)nn3C)n1 | {
"ESOL (logS)": -6.7395678000000006,
"LogP": 2.6780600000000003,
"Molecular Weight": 318.45000000000005,
"QED": 0.725597104889087
} | C15H22N6S | ['[9*]n1nc(C)cc1C', '[4*]CCC[8*]', '[5*]N([5*])C', '[14*]c1nc2c(s1)c(C)nn2C'] | [['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2c(s1)c(C)nn2C', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
Cc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)cc1 | {
"ESOL (logS)": -11.947908400000003,
"LogP": 5.204820000000004,
"Molecular Weight": 543.6890000000003,
"QED": 0.2839683966218784
} | C31H33N3O4S | ['[16*]c1ccc(C)cc1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12'... |
N#CC(CC(=O)NCc1ccco1)c1ccccc1F | {
"ESOL (logS)": -6.685529200000001,
"LogP": 2.732380000000001,
"Molecular Weight": 272.27900000000005,
"QED": 0.9096441001375531
} | C15H13FN2O2 | ['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)CC([8*])C#N', '[16*]c1ccccc1F', ['8', '16']]] |
O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cnc2ccccn12 | {
"ESOL (logS)": -9.468653200000002,
"LogP": 2.3562000000000003,
"Molecular Weight": 454.55600000000015,
"QED": 0.40840397633878234
} | C22H26N6O3S | ['[12*]S(=O)(=O)c1cnc2ccccn12', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1noc2ccccc12'] | [['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnc2ccccn12', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1noc2ccccc12', ['5', '14']]] |
Cc1cc(NC(=O)C2CCCN2C(=O)c2ccccc2Cl)no1 | {
"ESOL (logS)": -5.613628600000001,
"LogP": 2.8797200000000016,
"Molecular Weight": 333.77500000000003,
"QED": 0.9367110481046934
} | C16H16ClN3O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CCCC[N+](CCCC)(CCCC)CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC.[Br-].[Br-] | {
"ESOL (logS)": -30.47046840000001,
"LogP": 5.32960000000001,
"Molecular Weight": 698.8420000000004,
"QED": 0.06793616651577429
} | C36H78Br2N2 | ['[4*]CCCC', '[5*][N+]([5*])([5*])[5*]', '[4*]CCCC', '[4*]CCCC', '[4*]CCCCCCCCCCCC[4*]', '[5*][N+]([5*])([5*])[5*]', '[4*]CCCC', '[4*]CCCC', '[4*]CCCC', '[Br-]', '[Br-]'] | [['[4*]CCCC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CCCCCCCCCCCC[4*]', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CCCCCCCCCCCC[4*]', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*][N+]([5... |
Cc1cccc2c(=O)n(CCC(=O)N(C)CCc3cccs3)cnc12 | {
"ESOL (logS)": -7.9541712,
"LogP": 2.8576200000000016,
"Molecular Weight": 355.46299999999997,
"QED": 0.6831383988628503
} | C19H21N3O2S | ['[9*]n1cnc2c(C)cccc2c1=O', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2c(C)cccc2c1=O', ['8', '9']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C1c2ccccc2N[C@H](c2ccccc2C(F)(F)F)N1O | {
"ESOL (logS)": -4.467698800000002,
"LogP": 3.661100000000002,
"Molecular Weight": 308.259,
"QED": 0.7905276417527304
} | C15H11F3N2O2 | ['[13*][C@H]1Nc2ccccc2C(=O)N1O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[13*][C@H]1Nc2ccccc2C(=O)N1O', '[16*]c1ccccc1[16*]', ['13', '16']]] |
COc1ccc(-n2nc(C)c3c(NCCCN(C)C)c4ccccc4nc32)cc1.Cl | {
"ESOL (logS)": -10.144932400000004,
"LogP": 4.6761200000000045,
"Molecular Weight": 425.9640000000001,
"QED": 0.43565580643758256
} | C23H28ClN5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc(C)c2c([16*])c3ccccc3nc21', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N(C)C', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c2c([16*])c3ccccc3nc21', ['5', '16']], ['[9*]n1nc(C)c2c([16*])c3ccccc3nc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cc(NC(=O)CC(C)c2cccc(F)c2)ccc1C(=O)N(C)C | {
"ESOL (logS)": -7.964945400000003,
"LogP": 3.968220000000003,
"Molecular Weight": 342.4140000000001,
"QED": 0.8937457713976249
} | C20H23FN2O2 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)CC([8*])C', '[16*]c1cccc(F)c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C(=O)CC([8*])C', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(Cn1cnnn1)NCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -5.0772142,
"LogP": 0.5133000000000001,
"Molecular Weight": 270.29600000000005,
"QED": 0.7068452575033216
} | C13H14N6O | ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CC(=O)N(C)c1ccccc1NC(=O)C(C)Sc1ccccn1 | {
"ESOL (logS)": -7.258103000000001,
"LogP": 3.183600000000001,
"Molecular Weight": 329.425,
"QED": 0.8559041640135735
} | C17H19N3O2S | ['[1*]C(C)=O', '[5*]N([5*])C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
Cc1ccn2c(CC(=O)[O-])nnc2c1 | {
"ESOL (logS)": -1.7471039999999998,
"LogP": -0.6698800000000003,
"Molecular Weight": 190.18200000000002,
"QED": 0.6293190725982086
} | C9H8N3O2- | ['[14*]c1nnc2cc(C)ccn12', '[8*]CC(=O)[O-]'] | [['[8*]CC(=O)[O-]', '[14*]c1nnc2cc(C)ccn12', ['8', '14']]] |
CC(C)(C)c1ccc(C(=O)NCCc2ccccc2)cc1 | {
"ESOL (logS)": -6.905331800000002,
"LogP": 3.9566000000000026,
"Molecular Weight": 281.399,
"QED": 0.9027892495622083
} | C19H23NO | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C(=O)N2CC(C)c3ccccc32)c(C)s1 | {
"ESOL (logS)": -4.731756200000002,
"LogP": 4.128840000000004,
"Molecular Weight": 271.385,
"QED": 0.7634187914765609
} | C16H17NOS | ['[16*]c1cc(C)sc1C', '[1*]C([6*])=O', '[5*]N1CC(C)c2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CC(C)c2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)sc1C', ['6', '16']]] |
CCOC(=O)C1(O)CCN(C(=O)c2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -4.2241884,
"LogP": 1.0884800000000001,
"Molecular Weight": 302.33000000000004,
"QED": 0.8439696291255089
} | C16H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
O=C(O)CCCNC(=O)c1ncc2ccc(Oc3ccccc3)cc2c1O | {
"ESOL (logS)": -8.8597116,
"LogP": 3.3273000000000015,
"Molecular Weight": 366.3730000000001,
"QED": 0.5535748982923009
} | C20H18N2O5 | ['[4*]CCCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc2ccc([16*])cc2c1O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncc2ccc([16*])cc2c1O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc2ccc([16*])cc2c1O', ['6', '14']]] |
Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cc3)cn2C)cc1C(=O)NCCC(=N)N | {
"ESOL (logS)": -13.490210300000001,
"LogP": 5.1132700000000035,
"Molecular Weight": 605.6209999999999,
"QED": 0.09707859938928626
} | C31H30F3N7O3 | ['[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=N)N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=N)N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C'... |
COc1ccc([C@]2(O)CC(c3ccc(Br)cc3)=[N+]3CCCCCN32)cc1 | {
"ESOL (logS)": -6.840097800000002,
"LogP": 3.909200000000003,
"Molecular Weight": 416.3390000000002,
"QED": 0.7712990223567253
} | C21H24BrN2O2+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*][C@]1(O)CC(c2ccc(Br)cc2)=[N+]2CCCCCN21'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*][C@]1(O)CC(c2ccc(Br)cc2)=[N+]2CCCCCN21', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
O=C(NC1CCCN(CCCc2ccccc2)C1)c1ccncc1 | {
"ESOL (logS)": -7.853746000000001,
"LogP": 2.9086000000000016,
"Molecular Weight": 323.44000000000005,
"QED": 0.8888917595642215
} | C20H25N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[4*]CCC[8*]', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(CCC(=O)N2CCN(c3nc(C)cs3)CC2)c1 | {
"ESOL (logS)": -7.079059200000001,
"LogP": 2.7415200000000013,
"Molecular Weight": 345.4680000000001,
"QED": 0.8358607741174701
} | C18H23N3O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc(C)cs1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)cc3F)ccc21 | {
"ESOL (logS)": -11.617128700000002,
"LogP": 4.008270000000002,
"Molecular Weight": 524.5030000000003,
"QED": 0.192921314572988
} | C26H23F3N6O3 | ['[14*]c1nc2cc([16*])ccc2n1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(C(=N)N)cc1F', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC(=O)O', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C(=N)N)cc1F', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2n1C', ['6', '16']], ['[4*]C[8... |
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