smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cnn(-c2ccccc2)c1NC(=O)c1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -7.672488800000003,
"LogP": 3.7593200000000024,
"Molecular Weight": 348.4060000000002,
"QED": 0.7621305780031249
} | C20H20N4O2 | ['[9*]n1ncc(C)c1[14*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[5*]N[5*]', '[9*]n1ncc(C)c1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[9*]n1ncc(C)c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O | {
"ESOL (logS)": -9.785300800000005,
"LogP": 5.6661000000000055,
"Molecular Weight": 516.7190000000004,
"QED": 0.24722169401317395
} | C31H48O6 | ['[1*]C(C)=O', '[3*]O[3*]', '[7*]=C1[C@@H]([15*])C[C@@]2(C)[C@H]1C[C@@H](O)C1[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]12C', '[7*]=CCCC(=[7*])C(=O)O', '[7*]=C(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[7*]=C1[C@@H]([15*])C[C@@]2(C)[C@H]1C[C@@H](O)C1[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]12C', ['3', '15']], ['[7*]=C1[C@@H]([15*])C[C@@]2(C)[C@H]1C[C@@H](O)C1[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]12C', '[7*]=CCCC(=[7*])C(=O)O', ['7', '7']], ['[7*]=CCCC(=[7*])C(=O)O... |
CCN(CC)CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@@H](O)c3ccco3)oc21 | {
"ESOL (logS)": -14.936668000000003,
"LogP": 4.278100000000003,
"Molecular Weight": 555.0750000000003,
"QED": 0.25411018778531586
} | C29H35ClN4O5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[8*]', '[9*]n1cc([16*])c(=O)c2cc([14*])oc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[C@H]([8*])O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[C@H]([8*])O', '[5*]N([5*])C', ['4', '5']], ['[1*]C(... |
Cn1ncnc1CCNC(=O)c1ccc(C#N)cc1 | {
"ESOL (logS)": -4.4020886,
"LogP": 0.6592799999999996,
"Molecular Weight": 255.281,
"QED": 0.8694253915043978
} | C13H13N5O | ['[14*]c1ncnn1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ncnn1C', ['8', '14']]] |
N#CCCCn1c(=O)c(-c2ccccc2)nc2ccccc21 | {
"ESOL (logS)": -6.451282000000002,
"LogP": 3.367280000000002,
"Molecular Weight": 289.3380000000001,
"QED": 0.6918345303925153
} | C18H15N3O | ['[8*]CCCC#N', '[9*]n1c(=O)c([14*])nc2ccccc21', '[16*]c1ccccc1'] | [['[8*]CCCC#N', '[9*]n1c(=O)c([14*])nc2ccccc21', ['8', '9']], ['[9*]n1c(=O)c([14*])nc2ccccc21', '[16*]c1ccccc1', ['14', '16']]] |
CCCc1nc(CC)c(C(=O)CCN(C(=O)c2cccnc2)c2ccccn2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F | {
"ESOL (logS)": -21.137870400000004,
"LogP": 7.4232000000000085,
"Molecular Weight": 768.912,
"QED": 0.09525010317288558
} | C41H45FN6O6S | ['[8*]CCC', '[9*]n1c([14*])nc([14*])c1[14*]', '[8*]CC', '[4*]CCC([6*])=O', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[14*]c1ccccn1', '[8*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CCC(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[4*]CCC([6*])=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1... |
Cc1ccc(-c2cc3ncccc3c(=O)[nH]2)cc1 | {
"ESOL (logS)": -3.6729664,
"LogP": 2.8985200000000004,
"Molecular Weight": 236.27400000000003,
"QED": 0.705734990613107
} | C15H12N2O | ['[16*]c1ccc(C)cc1', '[14*]c1cc2ncccc2c(=O)[nH]1'] | [['[14*]c1cc2ncccc2c(=O)[nH]1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
O=C(Cn1ncn2c(cc3cc(F)ccc32)c1=O)NC1CC1 | {
"ESOL (logS)": -4.1979636,
"LogP": 1.0669,
"Molecular Weight": 300.29300000000006,
"QED": 0.7863864582337344
} | C15H13FN4O2 | ['[1*]C(=O)C[8*]', '[9*]n1ncn2c(cc3cc(F)ccc32)c1=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1ncn2c(cc3cc(F)ccc32)c1=O', ['8', '9']]] |
CC(=O)N1CCCC1c1ccnc(-c2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -5.185669400000001,
"LogP": 3.480400000000002,
"Molecular Weight": 301.77700000000004,
"QED": 0.8528729108864433
} | C16H16ClN3O | ['[1*]C(C)=O', '[5*]N1CCCC1[13*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N1CCCC1[13*]', '[14*]c1ccnc([14*])n1', ['13', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(CN1CCCCC1)Nc1cc(Br)ccn1 | {
"ESOL (logS)": -5.073895800000001,
"LogP": 2.2685000000000004,
"Molecular Weight": 298.184,
"QED": 0.9308149806490416
} | C12H16BrN3O | ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[14*]c1cc(Br)ccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(Br)ccn1', ['5', '14']]] |
NC(=O)c1c(F)ccc2[nH]c(C3CCCN3Cc3ccccc3)nc12 | {
"ESOL (logS)": -6.544933200000001,
"LogP": 3.1380000000000017,
"Molecular Weight": 338.38599999999997,
"QED": 0.7672738111243879
} | C19H19FN4O | ['[6*]C(N)=O', '[14*]c1nc2c([16*])c(F)ccc2[nH]1', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[6*]C(N)=O', '[14*]c1nc2c([16*])c(F)ccc2[nH]1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1nc2c([16*])c(F)ccc2[nH]1', ['13', '14']]] |
O=C(NCc1ccc(F)cc1)c1c(O)c2ncsc2n(-c2cccc(C(F)(F)F)c2)c1=O | {
"ESOL (logS)": -7.816795400000002,
"LogP": 4.240700000000001,
"Molecular Weight": 463.41200000000015,
"QED": 0.4437176486035691
} | C21H13F4N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[9*]n1c(=O)c([16*])c(O)c2ncsc21', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)c([16*])c(O)c2ncsc21', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c(=O)c([16*])c(O)c2ncsc21', '[16*]c1cccc([16*])c1', ['9',... |
CCCCn1nc(-c2ccccc2OC)cc(CO)c1=O | {
"ESOL (logS)": -7.0648704,
"LogP": 2.2113,
"Molecular Weight": 288.34700000000004,
"QED": 0.8848440757373892
} | C16H20N2O3 | ['[8*]CCCC', '[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccccc1[16*]', '[3*]OC', '[8*]CO'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CCCC', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[8*]CO', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']], ['[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccccc1[16*]', ['14', '16']]] |
NC(=O)c1ccc(CN(C(=O)c2cc3ccccc3o2)C2CC2)cc1 | {
"ESOL (logS)": -7.451120000000001,
"LogP": 3.336500000000002,
"Molecular Weight": 334.3750000000001,
"QED": 0.7772582982110495
} | C20H18N2O3 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cn1cc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)ccc1=O | {
"ESOL (logS)": -3.3955482,
"LogP": 1.0824999999999998,
"Molecular Weight": 299.286,
"QED": 0.766953924035828
} | C15H13N3O4 | ['[16*]c1ccc(=O)n(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)n2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)n2C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']]] |
O=C(NCC1CCOC1)c1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -4.743477599999999,
"LogP": 1.0335999999999994,
"Molecular Weight": 272.308,
"QED": 0.9023713475102855
} | C14H16N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CNCC(=O)N1CCC(Oc2ccc(C)cc2)CC1 | {
"ESOL (logS)": -5.1606472,
"LogP": 1.584219999999999,
"Molecular Weight": 262.353,
"QED": 0.8955670710225438
} | C15H22N2O2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]NC', ['4', '5']]] |
CCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O | {
"ESOL (logS)": -5.590916400000001,
"LogP": 2.8999200000000016,
"Molecular Weight": 317.41400000000004,
"QED": 0.8732608843730604
} | C16H19N3O2S | ['[4*]CCC', '[5*]N1CN([5*])S(=O)(=O)c2cccnc21', '[16*]c1ccc(C)cc1'] | [['[4*]CCC', '[5*]N1CN([5*])S(=O)(=O)c2cccnc21', ['4', '5']], ['[5*]N1CN([5*])S(=O)(=O)c2cccnc21', '[16*]c1ccc(C)cc1', ['5', '16']]] |
COc1ccsc1S(=O)(=O)NC(C)(C)c1cnn(C)c1 | {
"ESOL (logS)": -6.106998000000001,
"LogP": 1.7038000000000002,
"Molecular Weight": 315.42,
"QED": 0.9112978655310102
} | C12H17N3O3S2 | ['[3*]OC', '[12*]S(=O)(=O)c1sccc1[16*]', '[5*]N[5*]', '[4*]C([8*])(C)C', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[12*]S(=O)(=O)c1sccc1[16*]', ['3', '16']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1sccc1[16*]', ['5', '12']], ['[4*]C([8*])(C)C', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCCCCCCCCCCC(=O)Oc1ccc(COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1 | {
"ESOL (logS)": -22.662698400000004,
"LogP": 6.088520000000008,
"Molecular Weight": 715.6339999999999,
"QED": 0.025297521542309725
} | C29H43N5O12P2 | ['[1*]C(=O)CCCCCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', '[13*][C@H]1C[C@H](N=[N+]=[N-])[C@@H]([13*])O1', '[9*]n1cc(C)c(=O)[nH]c1=O'] | [['[1*]C(=O)CCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](N=[N+]=[N-])[C@@H]([13*])O1', ['8', '13']], ['[4*]C[8*]', '[16*]c1c... |
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc(C(F)(F)F)c2)cn1 | {
"ESOL (logS)": -11.532622000000003,
"LogP": 6.780440000000004,
"Molecular Weight": 576.6040000000003,
"QED": 0.23207040718215224
} | C29H23F3N6O2S | ['[9*]n1cnc(C)c1', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[14*]c1ccc2nc([14*])sc2n1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc2nc([14*])sc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[8*]C(F)... |
N#Cc1ccc(CNc2ccc(CO)cc2)c(F)c1 | {
"ESOL (logS)": -5.8240574,
"LogP": 2.801780000000001,
"Molecular Weight": 256.28,
"QED": 0.8839794335248041
} | C15H13FN2O | ['[16*]c1ccc(C#N)cc1F', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CO'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']], ['[8*]CO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cccc(-c2nc(N)c3nc(-c4ccccc4)sc3n2)c1 | {
"ESOL (logS)": -6.1982978000000015,
"LogP": 4.0111000000000026,
"Molecular Weight": 334.40400000000005,
"QED": 0.6125486472655857
} | C18H14N4OS | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nc(N)c2nc([14*])sc2n1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1nc(N)c2nc([14*])sc2n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1nc(N)c2nc([14*])sc2n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(C[NH2+][C@@H](c2ccc(OC)cc2)C(C)C)cc1 | {
"ESOL (logS)": -8.6782514,
"LogP": 3.164500000000001,
"Molecular Weight": 300.4220000000001,
"QED": 0.8521991806304182
} | C19H26NO2+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*][C@@H]([8*])C(C)C', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C(C)C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*][C@@H]([8*])C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -14.176004000000002,
"LogP": 2.7139000000000015,
"Molecular Weight": 580.6850000000004,
"QED": 0.18232016680003663
} | C34H36N4O5 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C(=O)[C@@H]([4*])C[8*]', '[15*][C@@H]1CCCNC1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)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']], ['[1*]C(=O)C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5... |
Cc1nc2ccccc2n1CCNC(=O)c1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -6.239551800000001,
"LogP": 2.659420000000001,
"Molecular Weight": 348.40600000000006,
"QED": 0.7609872342629139
} | C20H20N4O2 | ['[9*]n1c(C)nc2ccccc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC(=O)N2', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']]] |
CC(Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.6865928000000014,
"LogP": 2.3302000000000005,
"Molecular Weight": 440.41400000000016,
"QED": 0.34244575034119834
} | C20H18F2N8O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[7*]=C1NC(=O)NC1=O', '[16*]c1ccc(F)c(F)c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[7*]=C1NC(=O)NC1=O', ['7', '7']], ['[4*]C([8*])C', '[16*]c1ccc(F)... |
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)ccc1Cl | {
"ESOL (logS)": -11.029250800000003,
"LogP": 4.108300000000003,
"Molecular Weight": 506.9390000000001,
"QED": 0.4612789176168834
} | C23H20ClFN2O6S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N([5*])[... |
Nc1c(Cl)cc(C(=O)NCCCOCC2CCCO2)cc1Cl | {
"ESOL (logS)": -8.598293400000001,
"LogP": 2.8911000000000016,
"Molecular Weight": 347.2420000000001,
"QED": 0.5875932927924977
} | C15H20Cl2N2O3 | ['[16*]c1cc(Cl)c(N)c(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c(N)c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
O=C(O)C/N=C/C=C/c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.569103800000001,
"LogP": 2.5086000000000013,
"Molecular Weight": 223.659,
"QED": 0.7977696803629227
} | C11H10ClNO2 | ['[7*]=C/C=N/CC(=O)O', '[7*]=Cc1ccc(Cl)cc1'] | [['[7*]=C/C=N/CC(=O)O', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
C[NH2+][C@@H](Cc1nc([C@@H](C)OC)no1)C(C)C | {
"ESOL (logS)": -5.7040581999999995,
"LogP": 0.5373000000000006,
"Molecular Weight": 228.316,
"QED": 0.7714132901777699
} | C11H22N3O2+ | ['[5*][NH2+]C', '[4*][C@@H](C[8*])C(C)C', '[14*]c1noc([14*])n1', '[4*][C@@H]([8*])C', '[3*]OC'] | [['[3*]OC', '[4*][C@@H]([8*])C', ['3', '4']], ['[4*][C@@H](C[8*])C(C)C', '[5*][NH2+]C', ['4', '5']], ['[4*][C@@H](C[8*])C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*][C@@H]([8*])C', '[14*]c1noc([14*])n1', ['8', '14']]] |
CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OC)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](O)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](OC)N1C2=O | {
"ESOL (logS)": -13.6902375,
"LogP": -1.115329999999994,
"Molecular Weight": 910.4669999999996,
"QED": 0.0463044347195772
} | C41H64ClN9O12 | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N2C(=O)[C@H](CC[C@H]2[13*])NC1=O', '[8*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC', '[8*]C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](O)CO', '[4*]CCC[8*]', '[5*]NC(=N)N', '[3*]OC'] | [['[1*]C(=O)[C@H](O)CO', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@@H]1NC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N2C(=O)[C@H](CC[C@H]2[13*])NC1=O', ['3', '13']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[5*]N[5*]', ... |
Cc1ccccc1C(C)NC(=O)C(C)N1CC(C)OC(C)C1 | {
"ESOL (logS)": -6.105540400000001,
"LogP": 2.669920000000001,
"Molecular Weight": 304.4340000000001,
"QED": 0.9296380635016541
} | C18H28N2O2 | ['[16*]c1ccccc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(OCC(=O)N1CCc2ccccc21)c1ccc(Cl)nc1 | {
"ESOL (logS)": -5.3229058,
"LogP": 2.4811000000000005,
"Molecular Weight": 316.744,
"QED": 0.6445459785558271
} | C16H13ClN2O3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', '[16*]c1ccc(Cl)nc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)nc1', ['6', '16']]] |
CC(C)(C)NC1=CC(=O)OC1 | {
"ESOL (logS)": -1.7917973999999997,
"LogP": 0.8151999999999999,
"Molecular Weight": 155.19699999999997,
"QED": 0.5694824263478185
} | C8H13NO2 | ['[4*]C(C)(C)C', '[5*]NC1=CC(=O)OC1'] | [['[4*]C(C)(C)C', '[5*]NC1=CC(=O)OC1', ['4', '5']]] |
Cc1ccc(N)cc1NC(=O)CCCN1CCOCC1 | {
"ESOL (logS)": -5.889397199999999,
"LogP": 1.6281199999999998,
"Molecular Weight": 277.368,
"QED": 0.8027313888461083
} | C15H23N3O2 | ['[16*]c1cc(N)ccc1C', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(N)ccc1C', ['5', '16']]] |
C=CCSc1nnc(NC(=O)C2CC3CCC2C3)s1 | {
"ESOL (logS)": -6.985951600000002,
"LogP": 3.190900000000002,
"Molecular Weight": 295.433,
"QED": 0.5147524096687152
} | C13H17N3OS2 | ['[4*]CC=C', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2CCC1C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1C2', ['6', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)on1 | {
"ESOL (logS)": -6.420611400000001,
"LogP": 3.3073200000000016,
"Molecular Weight": 301.1290000000001,
"QED": 0.9406506321280851
} | C12H10Cl2N2O3 | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[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)cc1Cl', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']]] |
CCN(CC)c1nc(NCC(O)c2cccc(O)c2)nc2cc(OC)c(OC)cc12 | {
"ESOL (logS)": -10.438347000000002,
"LogP": 3.3443000000000023,
"Molecular Weight": 412.49000000000024,
"QED": 0.49205728054240516
} | C22H28N4O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc(O)c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc([14*])c2cc([16*])c([... |
CN(CCC1=CCCCC1)C(=O)c1ccccc1N | {
"ESOL (logS)": -6.239582,
"LogP": 3.231300000000001,
"Molecular Weight": 258.365,
"QED": 0.6654456293282601
} | C16H22N2O | ['[5*]N([5*])C', '[4*]CCC1=CCCCC1', '[1*]C([6*])=O', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1N', ['6', '16']]] |
CN(C)c1cc(CNC(=O)c2cccnc2O)ccn1 | {
"ESOL (logS)": -4.7685756,
"LogP": 1.1781999999999997,
"Molecular Weight": 272.308,
"QED": 0.8734440140091427
} | C14H16N4O2 | ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccnc1O', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S | {
"ESOL (logS)": -8.3571684,
"LogP": 3.0920000000000014,
"Molecular Weight": 428.5820000000001,
"QED": 0.320551948213174
} | C16H16N2O4S4 | ['[8*]CC=C', '[5*]N1/C(=C2/SC(=S)N([10*])C2=O)Sc2ccccc21', '[4*]CCCS(=O)(=O)O'] | [['[4*]CCCS(=O)(=O)O', '[5*]N1/C(=C2/SC(=S)N([10*])C2=O)Sc2ccccc21', ['4', '5']], ['[8*]CC=C', '[5*]N1/C(=C2/SC(=S)N([10*])C2=O)Sc2ccccc21', ['8', '10']]] |
Cc1cnc(NC(=O)CCCOc2ccc(C#N)cc2)s1 | {
"ESOL (logS)": -7.7186672000000005,
"LogP": 3.1209000000000016,
"Molecular Weight": 301.371,
"QED": 0.8317651019469334
} | C15H15N3O2S | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']]] |
CCN1c2ncc(CCc3ccnc(CO)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 | {
"ESOL (logS)": -7.943019800000003,
"LogP": 3.550500000000002,
"Molecular Weight": 423.9040000000001,
"QED": 0.631745786357571
} | C22H22ClN5O2 | ['[4*]CC', '[5*]N1c2ncc([16*])cc2C(=O)N(C)c2ccc(Cl)nc21', '[8*]CC[8*]', '[14*]c1cc([16*])ccn1', '[8*]CO'] | [['[4*]CC', '[5*]N1c2ncc([16*])cc2C(=O)N(C)c2ccc(Cl)nc21', ['4', '5']], ['[8*]CO', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[8*]CC[8*]', '[5*]N1c2ncc([16*])cc2C(=O)N(C)c2ccc(Cl)nc21', ['8', '16']], ['[8*]CC[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
C/C(=C\CN(C)Cc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.692309600000002,
"LogP": 4.221900000000003,
"Molecular Weight": 251.37300000000005,
"QED": 0.7686707377578561
} | C18H21N | ['[7*]=C(C)c1ccccc1', '[4*]CC=[7*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[7*]=C(C)c1ccccc1', '[4*]CC=[7*]', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(CN2CCCN(CC(=O)Nc3ccncc3)CC2)no1 | {
"ESOL (logS)": -5.639665,
"LogP": 0.9194199999999992,
"Molecular Weight": 330.3920000000001,
"QED": 0.8719272644935988
} | C16H22N6O2 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N1CCCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
[N-]=[N+]=Nc1ccc(Nc2nc3cc(Cl)ccc3[nH]2)cc1 | {
"ESOL (logS)": -6.583273,
"LogP": 4.901700000000002,
"Molecular Weight": 284.71,
"QED": 0.40663947153451213
} | C13H9ClN6 | ['[16*]c1ccc(N=[N+]=[N-])cc1', '[5*]N[5*]', '[14*]c1nc2cc(Cl)ccc2[nH]1'] | [['[5*]N[5*]', '[14*]c1nc2cc(Cl)ccc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(N=[N+]=[N-])cc1', ['5', '16']]] |
COc1cc(Nc2ncc3ccn(-c4cccc(CCc5nn[nH]n5)c4)c3n2)cc(OC)c1OC | {
"ESOL (logS)": -10.835121800000003,
"LogP": 3.488200000000001,
"Molecular Weight": 472.50900000000024,
"QED": 0.3315386359119574
} | C24H24N8O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[5*]N[5*]', '[9*]n1ccc2cnc([14*])nc21', '[16*]c1cccc([16*])c1', '[8*]CC[8*]', '[14*]c1nn[nH]n1', '[3*]OC', '[3*]OC'] | [['[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']], ['[5*]N[5*]', '[9*]n1ccc2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['5', '16']], ['[8*]CC... |
CCc1c(O)c(O)cc[n+]1[C@H](CO)C(C)C.[Cl-] | {
"ESOL (logS)": -2.8557368000000007,
"LogP": -1.858899999999998,
"Molecular Weight": 261.7489999999999,
"QED": 0.5573909502487131
} | C12H20ClNO3 | ['[8*]CC', '[14*]c1c(O)c(O)cc[n+]1[C@H](CO)C(C)C', '[Cl-]'] | [['[8*]CC', '[14*]c1c(O)c(O)cc[n+]1[C@H](CO)C(C)C', ['8', '14']]] |
CCC1C(=O)Nc2c1cc(F)cc2C(O)C(C)(C)C | {
"ESOL (logS)": -4.812100600000001,
"LogP": 3.350900000000002,
"Molecular Weight": 265.328,
"QED": 0.8611500816046088
} | C15H20FNO2 | ['[16*]c1cc(F)cc2c1NC(=O)C2CC', '[8*]C(O)C(C)(C)C'] | [['[8*]C(O)C(C)(C)C', '[16*]c1cc(F)cc2c1NC(=O)C2CC', ['8', '16']]] |
Cc1c(C(=O)OCC(=O)N2CCCCCC2)cnn1-c1ccccn1 | {
"ESOL (logS)": -5.871999399999999,
"LogP": 2.1351199999999997,
"Molecular Weight": 342.39899999999994,
"QED": 0.7956702489695621
} | C18H22N4O3 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[14*]c1ccccn1', ['9', '14']]] |
C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -33.10669500000003,
"LogP": -8.822699999999964,
"Molecular Weight": 1457.5800000000004,
"QED": 0.019551398540330306
} | C63H92N24O17 | ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@... | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ... |
CCOC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.8249104,
"LogP": 2.3582,
"Molecular Weight": 375.36200000000014,
"QED": 0.3810206160134556
} | C16H13N3O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1', ['6', '14']]] |
CCC[NH2+][C@]1(C(=O)[O-])CCC[C@H](Sc2nnc(C)o2)C1 | {
"ESOL (logS)": -5.5953918,
"LogP": -0.1251799999999994,
"Molecular Weight": 299.396,
"QED": 0.786211650193992
} | C13H21N3O3S | ['[4*]CCC', '[5*][NH2+][5*]', '[15*][C@H]1CCCC([15*])([15*])C1', '[6*]C(=O)[O-]', '[11*]S[11*]', '[14*]c1nnc(C)o1'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[15*][C@H]1CCCC([15*])([15*])C1', '[5*][NH2+][5*]', ['4', '5']], ['[6*]C(=O)[O-]', '[15*][C@H]1CCCC([15*])([15*])C1', ['6', '15']], ['[11*]S[11*]', '[14*]c1nnc(C)o1', ['11', '14']], ['[11*]S[11*]', '[15*][C@H]1CCCC([15*])([15*])C1', ['11', '15']]] |
O=C(CCc1nc(-c2ccsc2)no1)NCCc1ccccc1 | {
"ESOL (logS)": -8.600383800000001,
"LogP": 3.0896000000000017,
"Molecular Weight": 327.40900000000005,
"QED": 0.7238983523354935
} | C17H17N3O2S | ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccsc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
COc1ccc2c(c1)CC(C1=NCCN1)O2.Cl | {
"ESOL (logS)": -3.4652313999999995,
"LogP": 1.4221999999999997,
"Molecular Weight": 254.71699999999998,
"QED": 0.868199168550207
} | C12H15ClN2O2 | ['[3*]OC', '[16*]c1ccc2c(c1)CC(C1=NCCN1)O2', 'Cl'] | [['[3*]OC', '[16*]c1ccc2c(c1)CC(C1=NCCN1)O2', ['3', '16']]] |
Cc1c(Br)c(C(=O)N2c3ccccc3C[C@@H]2C)nn1C | {
"ESOL (logS)": -4.396070000000001,
"LogP": 3.082420000000001,
"Molecular Weight": 334.2170000000001,
"QED": 0.8038295114700604
} | C15H16BrN3O | ['[14*]c1nn(C)c(C)c1Br', '[1*]C([6*])=O', '[5*]N1c2ccccc2C[C@@H]1C'] | [['[1*]C([6*])=O', '[5*]N1c2ccccc2C[C@@H]1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1Br', ['6', '14']]] |
CCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)[O-].[Na+] | {
"ESOL (logS)": -13.281278400000005,
"LogP": -3.257299999999994,
"Molecular Weight": 499.57700000000017,
"QED": 0.09601212641144923
} | C23H42NNaO9 | ['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', '[4*]CC([4*])C(=O)[O-]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[Na+]'] | [['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C(=O)[O-]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[4*]CC([4*])C(=O)[O-]', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['8', '13']]] |
CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3cccc(OC)c3OC)nn2)O1 | {
"ESOL (logS)": -12.892738800000004,
"LogP": 3.7290000000000028,
"Molecular Weight": 498.6240000000003,
"QED": 0.4363704669306233
} | C27H38N4O5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)[C@@H]([8*])C', '[13*][C@@H]1CC[C@H]([13*])O1', '[8*]C[C@H]([8*])C', '[4*]CC#Cc1cn([9*])nn1', '[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)[C@@H]([8*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#Cc1cn([9*])nn1', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ... |
O=C1CCCC2=C1C(c1c[nH]c3ccccc13)c1cc(Br)ccc1O2 | {
"ESOL (logS)": -6.267395600000003,
"LogP": 5.461800000000004,
"Molecular Weight": 394.2680000000001,
"QED": 0.595519978135063
} | C21H16BrNO2 | ['O=C1CCCC2=C1C(c1c[nH]c3ccccc13)c1cc(Br)ccc1O2'] | [] |
C=CCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21 | {
"ESOL (logS)": -5.7145882000000015,
"LogP": 3.5632600000000023,
"Molecular Weight": 259.312,
"QED": 0.6156551748003853
} | C17H13N3 | ['[4*]CC=C', '[5*]N1C=CC(=[7*])c2ccccc21', '[7*]=CC=[7*]', '[7*]=C(C#N)C#N'] | [['[4*]CC=C', '[5*]N1C=CC(=[7*])c2ccccc21', ['4', '5']], ['[5*]N1C=CC(=[7*])c2ccccc21', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C(C#N)C#N', ['7', '7']]] |
CC(C)C1=C[C@@H](C(=O)N/N=C/c2c(Cl)cccc2Cl)N=N1 | {
"ESOL (logS)": -6.891447800000001,
"LogP": 3.8178000000000027,
"Molecular Weight": 325.19899999999996,
"QED": 0.6635937107914346
} | C14H14Cl2N4O | ['[13*][C@@H]1C=C(C(C)C)N=N1', '[6*]C(=O)N/N=C/c1c(Cl)cccc1Cl'] | [['[6*]C(=O)N/N=C/c1c(Cl)cccc1Cl', '[13*][C@@H]1C=C(C(C)C)N=N1', ['6', '13']]] |
Nc1nc(/C=N/OCC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1 | {
"ESOL (logS)": -11.458496,
"LogP": 3.0036000000000005,
"Molecular Weight": 502.94000000000017,
"QED": 0.2178001810743435
} | C21H19ClN6O5S | ['[3*]O/N=C/c1csc(N)n1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O/N=C/c1csc(N)n1', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1Cl', ['5', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccc... |
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)c(Cl)cc5F)C4)C[C@@H]3C(=O)O)c2c1 | {
"ESOL (logS)": -12.430386200000004,
"LogP": 5.957500000000006,
"Molecular Weight": 545.0260000000002,
"QED": 0.34060954604799903
} | C29H31ClF2N2O4 | ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', '[8*]CC[C@@H]([8*])O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[15*]C1CC([15*])C1', '[16*]c1cc(F)c(Cl)cc1F', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[15*]C1CC([15*])C1', ['5', '15']], ['[6*]C(=O)O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['6', '15']], ['[8*]CC[C@@H]([8*])O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['8', '15']], ['[8*]CC[C@@H]([8*])O', '[16*]c1ccc2nccc... |
C[C@@H]1CN(c2scnc2-c2nc3cc(Cl)c(F)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21 | {
"ESOL (logS)": -7.869480200000003,
"LogP": 3.9609000000000023,
"Molecular Weight": 510.9860000000003,
"QED": 0.3929756713168323
} | C23H20ClFN8OS | ['[5*]N1CCN([5*])[C@H](C)C1', '[14*]c1ncsc1[14*]', '[14*]c1nc2cc(Cl)c(F)cc2[nH]1', '[1*]C(=O)C[8*]', '[9*]n1cnc2cccnc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[5*]N1CCN([5*])[C@H](C)C1', '[14*]c1ncsc1[14*]', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2cccnc21', ['8', '9']], ['[14*]c1ncsc1[14*]', '[14*]c1nc2cc(Cl)c(F)cc2[nH]1', ['14', '14']]] |
CC(C)(C)c1csc(CNC(=O)NCc2ccc3c(c2)OCO3)n1 | {
"ESOL (logS)": -6.488409000000001,
"LogP": 3.168700000000001,
"Molecular Weight": 347.4400000000001,
"QED": 0.8909655443064698
} | C17H21N3O3S | ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '1... |
COc1ccc2c(CC(=O)N3CCC(C(N)=O)C3)coc2c1 | {
"ESOL (logS)": -5.1745969999999994,
"LogP": 1.3176999999999996,
"Molecular Weight": 302.33,
"QED": 0.9225570823867856
} | C16H18N2O4 | ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])coc2c1', ['8', '16']]] |
CC(C)c1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)cc1 | {
"ESOL (logS)": -8.4372194,
"LogP": 2.2810999999999995,
"Molecular Weight": 436.47200000000026,
"QED": 0.5173057706568696
} | C22H24N6O4 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])c1N', ['8', '9']], ['[8*]C(C)C', '[16*]c1ccc([1... |
O=c1c2cc([N+](=O)[O-])ccc2n2n1CCCCC2 | {
"ESOL (logS)": -2.9768878,
"LogP": 1.8951,
"Molecular Weight": 247.25399999999993,
"QED": 0.5704125930849694
} | C12H13N3O3 | ['O=c1c2cc([N+](=O)[O-])ccc2n2n1CCCCC2'] | [] |
CCCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC | {
"ESOL (logS)": -5.89968,
"LogP": 1.68062,
"Molecular Weight": 284.337,
"QED": 0.8034969001589953
} | C12H16N2O4S | ['[1*]C(=O)CCC', '[5*]N[5*]', '[14*]c1sc([14*])c(C)c1[16*]', '[6*]C(N)=O', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C)c1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sc([14*])c(C)c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', ['6', '16']]] |
Cc1nc(Nc2ccnc3ccccc23)c(C)c(C)c1O | {
"ESOL (logS)": -5.178610400000002,
"LogP": 4.004260000000003,
"Molecular Weight": 279.343,
"QED": 0.743975951924598
} | C17H17N3O | ['[14*]c1nc(C)c(O)c(C)c1C', '[5*]N[5*]', '[16*]c1ccnc2ccccc12'] | [['[5*]N[5*]', '[14*]c1nc(C)c(O)c(C)c1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccnc2ccccc12', ['5', '16']]] |
c1ccc(Cn2c(N=Nc3c(Nc4ccccc4)ccc4ccccc34)nc3ccccc32)cc1 | {
"ESOL (logS)": -11.985987800000002,
"LogP": 8.396800000000002,
"Molecular Weight": 453.5490000000002,
"QED": 0.2574266417672982
} | C30H23N5 | ['[16*]c1ccccc1', '[8*]C[8*]', '[9*]n1c(N=Nc2c([16*])ccc3ccccc23)nc2ccccc21', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[9*]n1c(N=Nc2c([16*])ccc3ccccc23)nc2ccccc21', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(N=Nc2c([16*])ccc3ccccc23)nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1CCN(c2ncncc2-c2ccc(N(C)C)cc2)CC1 | {
"ESOL (logS)": -4.8095992,
"LogP": 1.9613999999999996,
"Molecular Weight": 297.40600000000006,
"QED": 0.865259233079458
} | C17H23N5 | ['[5*]N1CCN(C)CC1', '[14*]c1ncncc1[16*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[5*]N1CCN(C)CC1', '[14*]c1ncncc1[16*]', ['5', '14']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ncncc1[16*]', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
NC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1 | {
"ESOL (logS)": -5.2602530000000005,
"LogP": 1.0203999999999995,
"Molecular Weight": 346.35500000000013,
"QED": 0.8799786505210425
} | C14H16F2N2O4S | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1', ['6', '16']]] |
Cn1cccc1C1CCCN1C(=O)Nc1cccc2cnccc12 | {
"ESOL (logS)": -5.526104200000001,
"LogP": 3.942300000000003,
"Molecular Weight": 320.396,
"QED": 0.7772432894752592
} | C19H20N4O | ['[14*]c1cccn1C', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2cnccc12'] | [['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1cccn1C', ['13', '14']]] |
Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CCNCC1 | {
"ESOL (logS)": -7.290172200000002,
"LogP": 4.009920000000001,
"Molecular Weight": 401.9230000000002,
"QED": 0.6924037819972692
} | C19H20ClN5OS | ['[16*]c1cccc(Cl)c1C', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[15*]C1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1cccc(Cl)c1C', ['9', '16']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CCNCC1', ['14', '15']]] |
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccncc1)CS2 | {
"ESOL (logS)": -4.4946874,
"LogP": 1.62232,
"Molecular Weight": 302.35900000000004,
"QED": 0.8719091662388168
} | C14H14N4O2S | ['[1*]C(=O)CC1CSc2ncc(C)c(=O)n21', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC1CSc2ncc(C)c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']]] |
CN1CCN(C(=O)[C@H]2C[C@@H]3CCN(c4ncc(F)cn4)C[C@@H]3O2)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -4.299562400000001,
"LogP": 1.0067999999999995,
"Molecular Weight": 463.4320000000002,
"QED": 0.6492976044420896
} | C19H25F4N5O4 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[5*]N1CC[C@H]2C[C@H]([13*])O[C@H]2C1', '[14*]c1ncc(F)cn1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[5*]N1CC[C@H]2C[C@H]([13*])O[C@H]2C1', '[14*]c1ncc(F)cn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]2C[C@H]([13*])O[C@H]2C1', ['6', '13']]] |
COc1cc(C(=O)Nc2ccccc2C)ccc1OCC(N)=O | {
"ESOL (logS)": -7.1685268,
"LogP": 2.1200200000000002,
"Molecular Weight": 314.3410000000001,
"QED": 0.854199903186974
} | C17H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CC(=O)O)c(C)n(CCCC(=O)O)c23)cc1 | {
"ESOL (logS)": -16.410138400000008,
"LogP": 7.204940000000008,
"Molecular Weight": 572.1010000000003,
"QED": 0.13853734542447707
} | C34H34ClNO5 | ['[16*]c1cccc(Cl)c1C', '[4*]CCCC[8*]', '[3*]O[3*]', '[9*]n1c(C)c([16*])c2cccc(C#Cc3ccc([16*])cc3)c21', '[8*]CC(=O)O', '[8*]CCCC(=O)O'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(C)c([16*])c2cccc(C#Cc3ccc([16*])cc3)c21', ['3', '16']], ['[8*]CCCC(=O)O', '[9*]n1c(C)c([16*])c2cccc(C#Cc3ccc([16*])cc3)c21', ['8', '9']], ['[4*]CCCC[8*]', '[16*]c1cccc(Cl)c1C', ['8', '16']], ['[8*]CC(=O)O', '[9*]n1c(C)c([16*])c2cccc(C#Cc3ccc([16*])cc3)c... |
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC(C)C)cc2)c1 | {
"ESOL (logS)": -7.400739600000001,
"LogP": 3.242440000000002,
"Molecular Weight": 346.45200000000006,
"QED": 0.8725313549042852
} | C18H22N2O3S | ['[12*]S(=O)(=O)c1cc(C)ccc1C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccco4)CC3)sc2n1 | {
"ESOL (logS)": -5.520004200000001,
"LogP": 1.5852199999999992,
"Molecular Weight": 373.43800000000016,
"QED": 0.7464781540597294
} | C17H19N5O3S | ['[14*]c1nn2c(=O)cc(C)nc2s1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nn2c(=O)cc(C)nc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CO[C@H]1O[C@@]2(C)OOC13CCCC[C@@H]3C[C@@H]2Cc1ccc(CO)cc1 | {
"ESOL (logS)": -6.666883800000002,
"LogP": 3.3374000000000024,
"Molecular Weight": 348.439,
"QED": 0.845967437159071
} | C20H28O5 | ['[3*]OC', '[13*][C@H]1O[C@@]2(C)OOC13CCCC[C@@H]3C[C@@H]2[15*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CO'] | [['[3*]OC', '[13*][C@H]1O[C@@]2(C)OOC13CCCC[C@@H]3C[C@@H]2[15*]', ['3', '13']], ['[8*]C[8*]', '[13*][C@H]1O[C@@]2(C)OOC13CCCC[C@@H]3C[C@@H]2[15*]', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCC[n+]1cc([NH-])on1 | {
"ESOL (logS)": -3.7141957999999993,
"LogP": 1.4459,
"Molecular Weight": 141.17399999999998,
"QED": 0.5979207026196399
} | C6H11N3O | ['CCCC[n+]1cc([NH-])on1'] | [] |
O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cc(Cl)ccc1OCCBr | {
"ESOL (logS)": -8.552971600000003,
"LogP": 4.124000000000002,
"Molecular Weight": 442.71800000000013,
"QED": 0.7069661160935785
} | C17H13BrClNO4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)S(=O)(=O)C=C2', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[4*]CCBr'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCBr', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)S(=O)(=O)C=C2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
CC[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1ccc(C[NH3+])o1 | {
"ESOL (logS)": -3.5779024,
"LogP": -0.934899999999999,
"Molecular Weight": 284.337,
"QED": 0.7690649840383829
} | C12H16N2O4S | ['[8*]CC', '[5*]N1[C@H]([13*])CS[C@H]1[13*]', '[6*]C(=O)[O-]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]C[NH3+]'] | [['[1*]C([6*])=O', '[5*]N1[C@H]([13*])CS[C@H]1[13*]', ['1', '5']], ['[6*]C(=O)[O-]', '[5*]N1[C@H]([13*])CS[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC', '[5*]N1[C@H]([13*])CS[C@H]1[13*]', ['8', '13']], ['[8*]C[NH3+]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
N#Cc1ccc2c(c1)CN(C(=O)c1ccnnc1)C2c1cnco1 | {
"ESOL (logS)": -4.202768000000001,
"LogP": 2.08168,
"Molecular Weight": 317.30800000000005,
"QED": 0.7177352533043607
} | C17H11N5O2 | ['[5*]N1Cc2cc(C#N)ccc2C1c1cnco1', '[1*]C([6*])=O', '[16*]c1ccnnc1'] | [['[1*]C([6*])=O', '[5*]N1Cc2cc(C#N)ccc2C1c1cnco1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']]] |
C(=N/C12CN3CN(CN(C3)C1)C2)\c1cccs1 | {
"ESOL (logS)": -2.9866140000000003,
"LogP": 0.7251000000000007,
"Molecular Weight": 248.355,
"QED": 0.720289436308578
} | C12H16N4S | ['C(=N/C12CN3CN(CN(C3)C1)C2)\\c1cccs1'] | [] |
CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -4.8626794,
"LogP": 2.965600000000001,
"Molecular Weight": 291.347,
"QED": 0.8527888238471734
} | C15H14FNO2S | ['[5*]N1c2ccccc2CC1C', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[5*]N1c2ccccc2CC1C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']]] |
C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1C1C(C)(C)C1(C)C | {
"ESOL (logS)": -3.1219887999999996,
"LogP": 1.6426999999999996,
"Molecular Weight": 264.36899999999997,
"QED": 0.7222023407821322
} | C15H24N2O2 | ['[10*]N1C(=O)[C@@H]2CCCN2C(=O)[C@H]1C', '[15*]C1C(C)(C)C1(C)C'] | [['[10*]N1C(=O)[C@@H]2CCCN2C(=O)[C@H]1C', '[15*]C1C(C)(C)C1(C)C', ['10', '15']]] |
CCN(CCCN1CCCC1)C(=O)c1cc[nH]n1 | {
"ESOL (logS)": -6.4234962,
"LogP": 1.3577,
"Molecular Weight": 250.346,
"QED": 0.8290649642791593
} | C13H22N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
CCSc1ccccc1C(=O)Nc1nnc(-c2cc(C)nn2C)o1 | {
"ESOL (logS)": -7.121131000000001,
"LogP": 3.1428200000000004,
"Molecular Weight": 343.4120000000001,
"QED": 0.7163509525301482
} | C16H17N5O2S | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1cc(C)nn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1cc(C)nn1C', ['14', '14']]] |
O=P(O)(O)OC[C@H]1OC(n2cnc3c(O)nc(/C=C/F)nc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -4.4782412,
"LogP": -0.7994000000000003,
"Molecular Weight": 392.23600000000005,
"QED": 0.40196751115981194
} | C12H14FN4O8P | ['[3*]OP(=O)(O)O', '[4*]C[8*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(O)nc(/C=C/F)nc21'] | [['[3*]OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(O)nc(/C=C/F)nc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
COc1ccc(C(=O)NCCNC(=O)c2c(C)nn(C)c2C)cc1 | {
"ESOL (logS)": -6.625769799999999,
"LogP": 1.2053399999999996,
"Molecular Weight": 330.38800000000003,
"QED": 0.7796677984184165
} | C17H22N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C', ['6... |
O=C(c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1)N1CCCC1 | {
"ESOL (logS)": -6.727376300000002,
"LogP": 3.9967900000000034,
"Molecular Weight": 399.9030000000002,
"QED": 0.67710936549687
} | C20H18ClN3O2S | ['[1*]C([6*])=O', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', '[8*]C[8*]', '[16*]c1ccccc1Cl', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1cc(-c2n[nH]c3cc(NC(=O)NCC4CNC(=O)O4)ncc23)ccn1 | {
"ESOL (logS)": -5.399366400000001,
"LogP": 1.55822,
"Molecular Weight": 367.36900000000014,
"QED": 0.552796722648303
} | C17H17N7O3 | ['[16*]c1ccnc(C)c1', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CNC(=O)O1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CNC(=O)O1', ['8', '13']], ['[14*]c1cc2[nH]nc([14*])c2cn1', '[16*]c1ccnc(C)c1', ['14', '16']]] |
CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(N)=O | {
"ESOL (logS)": -23.888883199999988,
"LogP": -2.596560000000016,
"Molecular Weight": 958.1799999999997,
"QED": 0.022268817350294436
} | C44H75N15O9 | ['[1*]C(=O)[C@@H]([4*])CCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])CN... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N([5*])C', ['1... |
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(N)=O)[C@@H]2c1ccc([N+](=O)[O-])s1 | {
"ESOL (logS)": -5.022456,
"LogP": 2.0689,
"Molecular Weight": 363.39500000000004,
"QED": 0.6223800063566284
} | C16H17N3O5S | ['[15*][C@H]1C(C(N)=O)=C(N)OC2=C1C(=O)CC(C)(C)C2', '[14*]c1ccc([N+](=O)[O-])s1'] | [['[14*]c1ccc([N+](=O)[O-])s1', '[15*][C@H]1C(C(N)=O)=C(N)OC2=C1C(=O)CC(C)(C)C2', ['14', '15']]] |
COC(=O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CC1 | {
"ESOL (logS)": -4.4425370000000015,
"LogP": 2.1364,
"Molecular Weight": 339.7750000000002,
"QED": 0.7723034562992813
} | C16H18ClNO5 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCO2', ['6', '16']]] |
O=C(NC1CCN(Cc2nnnn2CCc2ccccc2)CC1)c1ccccc1F | {
"ESOL (logS)": -8.633641200000001,
"LogP": 2.4493,
"Molecular Weight": 408.48100000000017,
"QED": 0.6499757631882817
} | C22H25FN6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[8*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[8*]CC[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc... |
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