smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCCCCc1nnc(-c2snnc2C)o1 | {
"ESOL (logS)": -8.423428600000001,
"LogP": 3.4094200000000026,
"Molecular Weight": 266.37,
"QED": 0.718433802015951
} | C12H18N4OS | ['[8*]CCCCCCC', '[14*]c1nnc([14*])o1', '[14*]c1snnc1C'] | [['[8*]CCCCCCC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1snnc1C', ['14', '14']]] |
CNC(=O)C1CCN(Cc2cccc(C)c2)CC1 | {
"ESOL (logS)": -4.6197973999999995,
"LogP": 1.9530199999999995,
"Molecular Weight": 246.35399999999998,
"QED": 0.8838802383880878
} | C15H22N2O | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
COc1cc(NC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2N)cc(OC)c1 | {
"ESOL (logS)": -8.428422400000002,
"LogP": 2.3853400000000002,
"Molecular Weight": 424.46100000000024,
"QED": 0.5301369657432617
} | C21H24N6O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cc(C)ccc1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C([6... |
CC(=O)NCCc1ccc(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)s1 | {
"ESOL (logS)": -7.919083800000001,
"LogP": 2.672900000000001,
"Molecular Weight": 389.86400000000003,
"QED": 0.6570179619375256
} | C18H16ClN3O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccc([14*])s1', '[6*]C(=O)C[8*]', '[9*]n1cnc2ccc(Cl)cc2c1=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)C[8*]', '[14*]c1ccc([14*])s1', ['6', '14']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2ccc(Cl)cc2c1=O', ['8', '9']], ['[4*]CC[8*]', '[14*]c1ccc([14*])s1', ['8', '14']]] |
CCOC(=O)C(CC)n1cccc1-c1nc(-c2cccnc2)no1 | {
"ESOL (logS)": -7.803416200000001,
"LogP": 3.114300000000002,
"Molecular Weight": 326.35600000000005,
"QED": 0.6472372850453959
} | C17H18N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([8*])CC', '[9*]n1cccc1[14*]', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C(=O)C([8*])CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([8*])CC', '[9*]n1cccc1[14*]', ['8', '9']], ['[9*]n1cccc1[14*]', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
Fc1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3cnccc23)c1 | {
"ESOL (logS)": -6.170436400000002,
"LogP": 3.8458000000000014,
"Molecular Weight": 357.35200000000015,
"QED": 0.4766452772095906
} | C19H12FN7 | ['[16*]c1cccc(F)c1', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2c2cnccc12', '[14*]c1nnn[nH]1'] | [['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2c2cnccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[14*]c1nnn[nH]1', '[14*]c1nc2cc([16*])ccc2c2cnccc12', ['14', '16']]] |
CC1CCCC(NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)C1 | {
"ESOL (logS)": -3.499046600000001,
"LogP": 0.9406999999999999,
"Molecular Weight": 330.38800000000015,
"QED": 0.8878056784432302
} | C17H22N4O3 | ['[15*]C1CCCC(C)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C', ['6', '16']]] |
O=C(NCc1ccc2c(c1)OCO2)N1CCCC2(C1)OCCO2 | {
"ESOL (logS)": -3.8323330000000007,
"LogP": 1.4638,
"Molecular Weight": 320.3450000000001,
"QED": 0.8933790049192273
} | C16H20N2O5 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCCC2(C1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC2(C1)OCCO2', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
C/C(=N\OC(C)C(=O)O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.643209800000001,
"LogP": 2.553700000000001,
"Molecular Weight": 241.674,
"QED": 0.6510533424654679
} | C11H12ClNO3 | ['[3*]O/N=C(\\C)c1ccc(Cl)cc1', '[4*]C(C)C(=O)O'] | [['[3*]O/N=C(\\C)c1ccc(Cl)cc1', '[4*]C(C)C(=O)O', ['3', '4']]] |
O=S(=O)(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -10.062821200000002,
"LogP": 3.1149000000000004,
"Molecular Weight": 483.94100000000014,
"QED": 0.3596222733313049
} | C21H18ClN7O3S | ['[12*]S(=O)(=O)c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[9*]n1nc([14*])c2ccccc21', '[8*]CC[8*]', '[9*]n1ccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[8*]CC[8*]', '[9*]n1nc([14*])c2ccccc21', ['8', '9']], ['[8*]CC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[9*]n1nc([14*])c2ccccc21', ['14', '14']]] |
C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1 | {
"ESOL (logS)": -6.895884800000004,
"LogP": 4.367740000000004,
"Molecular Weight": 357.45300000000015,
"QED": 0.765221463602677
} | C24H23NO2 | ['[1*]C(=O)C=C', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1ccc(C)cc1', '[7*]=Cc1ccc(C)cc1'] | [['[1*]C(=O)C=C', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', ['1', '5']], ['[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1ccc(C)cc1', ['7', '7']], ['[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1ccc(C)cc1', ['7', '7']]] |
CNC(=O)c1ccc(NC(=O)c2ccc(C)s2)cc1 | {
"ESOL (logS)": -5.1120436,
"LogP": 2.668420000000001,
"Molecular Weight": 274.34499999999997,
"QED": 0.903696232426193
} | C14H14N2O2S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C#CCn1nc(CO)cc1-c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -4.7238744,
"LogP": 2.1643,
"Molecular Weight": 252.31699999999995,
"QED": 0.8500947492301871
} | C16H16N2O | ['[8*]CC#C', '[9*]n1nc([14*])cc1[14*]', '[8*]CO', '[16*]c1ccc2c(c1)CCC2'] | [['[8*]CC#C', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc2c(c1)CCC2', ['14', '16']]] |
COc1ccccc1C(=O)NNC1=NC(=O)CC(C(=O)Nc2ccccc2)S1 | {
"ESOL (logS)": -5.9088848,
"LogP": 1.956399999999999,
"Molecular Weight": 398.4440000000001,
"QED": 0.679593112352937
} | C19H18N4O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[6*]C(=O)NNC1=NC(=O)CC([13*])S1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[6*]C(=O)NNC1=NC(=O)CC([13*])S1', ['6', '13']], ['[6*]C(=O)NNC1=NC(=O)CC([13*])S1', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cn1c(NC2CCCCC2)cc(=O)n(C)c1=O | {
"ESOL (logS)": -2.9172965999999994,
"LogP": 0.8286,
"Molecular Weight": 237.30299999999997,
"QED": 0.8285271097435422
} | C12H19N3O2 | ['[14*]c1cc(=O)n(C)c(=O)n1C', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 | {
"ESOL (logS)": -13.393370200000005,
"LogP": 7.485900000000007,
"Molecular Weight": 555.6860000000003,
"QED": 0.18152043410492427
} | C34H33N7O | ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', '[14*]c1cc2c([16*])ccnc2[nH]1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8... |
C[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O | {
"ESOL (logS)": -4.3921334000000005,
"LogP": 0.08399999999999919,
"Molecular Weight": 365.3570000000002,
"QED": 0.4655401232731556
} | C16H15N9O2 | ['[8*]C[C@H]([8*])C', '[9*]n1ncnn1', '[9*]n1cnc2cc3c(=O)n([9*])nnc3cc2c1=O', '[15*]C1CC1'] | [['[8*]C[C@H]([8*])C', '[9*]n1cnc2cc3c(=O)n([9*])nnc3cc2c1=O', ['8', '9']], ['[8*]C[C@H]([8*])C', '[9*]n1ncnn1', ['8', '9']], ['[9*]n1cnc2cc3c(=O)n([9*])nnc3cc2c1=O', '[15*]C1CC1', ['9', '15']]] |
CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccccc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.541400600000003,
"LogP": 5.453700000000005,
"Molecular Weight": 519.6080000000003,
"QED": 0.5298412443722019
} | C28H36F3N3O3 | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[5*]N1CCCCC1[13*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)CCC[C@H]2N', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CCC[C@H]2N', ['8', '16']]] |
COCc1ccc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)o1 | {
"ESOL (logS)": -7.904627600000003,
"LogP": 5.052800000000005,
"Molecular Weight": 352.4780000000001,
"QED": 0.7139907473083095
} | C22H28N2O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N1CCc2c([nH]c3ccccc23)C1C(C)(C)C'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCc2c([nH]c3ccccc23)C1C(C)(C)C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
Cc1cc(CN2CCN(C(=O)c3sccc3C3CC3)CC2)no1 | {
"ESOL (logS)": -6.339283800000002,
"LogP": 2.879920000000001,
"Molecular Weight": 331.4410000000002,
"QED": 0.8642764192143303
} | C17H21N3O2S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[15*]C1CC1', '[14*]c1sccc1[16*]', ['15', '16']]] |
Cc1ccc(CN(C)C(=O)CS(=O)(=O)c2ccc(Cl)cc2)o1 | {
"ESOL (logS)": -7.079702800000001,
"LogP": 2.673720000000001,
"Molecular Weight": 341.81600000000003,
"QED": 0.8381214011299313
} | C15H16ClNO4S | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CS(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(Cl)cc1', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
CN(Cc1ccc(O)cc1)C(=O)c1c(F)ccc(OC(F)F)c1F | {
"ESOL (logS)": -7.637031200000001,
"LogP": 3.5440000000000014,
"Molecular Weight": 343.27599999999995,
"QED": 0.8450473586264701
} | C16H13F4NO3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
O=C1NC2(CCCN(C(=O)c3cnccn3)C2)Oc2ccccc21 | {
"ESOL (logS)": -2.9706270000000004,
"LogP": 1.231299999999999,
"Molecular Weight": 324.3400000000001,
"QED": 0.8527633795037808
} | C17H16N4O3 | ['[5*]N1CCCC2(C1)NC(=O)c1ccccc1O2', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(C1)NC(=O)c1ccccc1O2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4cc[n+](Cc5ccccc5)cc4)cc-3oc2c1.[Cl-] | {
"ESOL (logS)": -9.454242800000003,
"LogP": 3.5042000000000026,
"Molecular Weight": 521.0640000000002,
"QED": 0.19175490345342533
} | C32H29ClN4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[8*]C[n+]1ccc(/N=c2\\cc3oc4cc([16*])ccc4nc-3c3ccccc23)cc1', '[16*]c1ccccc1', '[Cl-]'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[8*]C[n+]1ccc(/N=c2\\cc3oc4cc([16*])ccc4nc-3c3ccccc23)cc1', ['5', '16']], ['[8*]C[n+]1ccc(/N=c2\\cc3oc4cc([16*])ccc4nc-3c3ccccc23)cc1', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1cccc(Cl)c1Cl)c1cnn2c1OCCC2 | {
"ESOL (logS)": -4.956928200000002,
"LogP": 3.2247000000000012,
"Molecular Weight": 312.1560000000001,
"QED": 0.9260764572542766
} | C13H11Cl2N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl', '[16*]c1cnn2c1OCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2c1OCCC2', ['6', '16']]] |
COc1ccc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1Cl | {
"ESOL (logS)": -7.640432600000002,
"LogP": 2.9754200000000015,
"Molecular Weight": 422.8900000000001,
"QED": 0.799097036081897
} | C19H19ClN2O5S | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1', ['6', '13']]] |
COC(=O)c1ccccc1NC(=O)c1nc2nccc(C)n2n1 | {
"ESOL (logS)": -4.389186799999999,
"LogP": 1.4716199999999997,
"Molecular Weight": 311.30100000000004,
"QED": 0.7354748680438798
} | C15H13N5O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=C(NCc1ccoc1)c1cc(Cl)c2c(c1)OCO2 | {
"ESOL (logS)": -5.096780800000001,
"LogP": 2.5917000000000012,
"Molecular Weight": 279.67900000000003,
"QED": 0.9380062378745555
} | C13H10ClNO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[16*]c1cc(Cl)c2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCO2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
O=C(O)c1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 | {
"ESOL (logS)": -7.839034200000002,
"LogP": 3.9818000000000024,
"Molecular Weight": 331.37100000000004,
"QED": 0.7429333078165976
} | C21H17NO3 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C... | {
"ESOL (logS)": -66.36928809999976,
"LogP": -13.843490000000223,
"Molecular Weight": 4203.013999999986,
"QED": 0.007295651551487799
} | C181H278N54O48S7 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSC[C@@H]2NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]3CCCN3C(=O)[C@H]([13*])NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]4CCCN4C(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)NCC(=... | [['[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1'... |
Cc1ccc(CC(=O)NCC(C(C)C)N2CCOCC2)cc1 | {
"ESOL (logS)": -7.1701184,
"LogP": 2.0105199999999996,
"Molecular Weight": 304.4340000000001,
"QED": 0.8739584747722592
} | C18H28N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC([4*])C(C)C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCc1c(C)[nH]c(C2C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)c1C | {
"ESOL (logS)": -12.088949000000003,
"LogP": 5.770040000000004,
"Molecular Weight": 519.6490000000003,
"QED": 0.20864856942341853
} | C32H33N5O2 | ['[8*]CC', '[16*]c1ccc2c(c1)C(c1[nH]c(C)c([16*])c1C)C(=O)N2', '[16*]c1cncc([16*])c1', '[3*]O[3*]', '[4*]C[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[3*]O[3*]', '[4*]C[C@@H](N)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[8*]CC', '[16*]c1ccc2c(c1)C(c1[nH]c(C)c([16*])c1C)C(=O)N2', ['8', '16']], ['[4*]C[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[16*]c1ccc2c(c1)C(c1[nH]c(C)c([16*])c1C)C(=O)N2', '[16*]c1cncc([16*])c1', ['... |
Cn1c2cc(OCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | {
"ESOL (logS)": -10.324085800000006,
"LogP": 5.511700000000006,
"Molecular Weight": 499.95400000000024,
"QED": 0.23808234971090705
} | C28H22ClN3O4 | ['[16*]c1cc2c(cc1O)c1c3c(c([16*])cc1n2C)C(=O)NC3=O', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1cccc1', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(cc1O)c1c3c(c([16*])cc1n2C)C(=O)NC3=O', ['3', '16']], ['[4*]CCC[8*]', '[9*]n1cccc1', ['8', '9']], ['[16*]c1cc2c(cc1O)c1c3c(c([16*])cc1n2C)C(=O)NC3=O', '[16*]c1ccccc1Cl', ['16', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)[C@@H](C)O)C(C)C)... | {
"ESOL (logS)": -42.95641650000007,
"LogP": -11.671029999999906,
"Molecular Weight": 1986.317000000001,
"QED": 0.012461569901669372
} | C79H128N26O26S4 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O'... | [['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C... |
COc1ccc(-n2c(=O)c(CCC(=O)N3CCC(C)CC3)nc3ccccc32)cc1 | {
"ESOL (logS)": -7.982889600000003,
"LogP": 3.5854000000000026,
"Molecular Weight": 405.4980000000001,
"QED": 0.6508067439762761
} | C24H27N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c(=O)c([14*])nc2ccccc21', '[1*]C(=O)CC[8*]', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)c([14*])nc2ccccc21', ['8', '14']], ['[9*]n1c(=O)c([14*])nc2ccccc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cl.O=C(NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21)c1ccccn1 | {
"ESOL (logS)": -5.581860800000002,
"LogP": 4.323700000000003,
"Molecular Weight": 431.27900000000005,
"QED": 0.562446849048834
} | C20H16Cl2N4O3 | ['Cl', '[1*]C(=O)NNC([6*])=O', '[5*]N1Cc2ccccc2Oc2ccc(Cl)cc21', '[14*]c1ccccn1'] | [['[1*]C(=O)NNC([6*])=O', '[5*]N1Cc2ccccc2Oc2ccc(Cl)cc21', ['1', '5']], ['[1*]C(=O)NNC([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
O=C(CNc1nc2ccccc2c(=O)[nH]1)N1CCCC1 | {
"ESOL (logS)": -3.9554716,
"LogP": 0.9574,
"Molecular Weight": 272.30800000000005,
"QED": 0.8719759777316278
} | C14H16N4O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2ccccc2c(=O)[nH]1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['5', '14']]] |
O=C(Cn1ncc2c(N3CCCCC3)ncnc21)N1CCCCCC1 | {
"ESOL (logS)": -5.185267400000001,
"LogP": 2.2192,
"Molecular Weight": 342.4470000000002,
"QED": 0.855489416238432
} | C18H26N6O | ['[1*]C(=O)C[8*]', '[9*]n1ncc2c([14*])ncnc21', '[5*]N1CCCCC1', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N1CCCCC1', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2c([14*])ncnc21', ['8', '9']]] |
OCCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1 | {
"ESOL (logS)": -6.679944000000001,
"LogP": 1.5093999999999999,
"Molecular Weight": 350.81000000000023,
"QED": 0.7212547918302064
} | C15H19ClN6O2 | ['[4*]CCO', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCOCC1'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
Cc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)N1CCOCC1 | {
"ESOL (logS)": -5.340877000000001,
"LogP": 1.36442,
"Molecular Weight": 324.40200000000016,
"QED": 0.907316122342305
} | C15H20N2O4S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 | {
"ESOL (logS)": -8.095069400000003,
"LogP": 3.6975200000000026,
"Molecular Weight": 433.48900000000015,
"QED": 0.4841252078045518
} | C23H19N3O4S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1c(C)nc2ccccc2c1=O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[9*]n1c(C)nc2ccccc2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -8.2230354,
"LogP": 2.1343999999999994,
"Molecular Weight": 493.60700000000026,
"QED": 0.6597199267305638
} | C22H27N3O6S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(C(=O)Nn2c(C)nc3sccc3c2=O)c(OC)c1 | {
"ESOL (logS)": -5.7788936,
"LogP": 2.1675199999999997,
"Molecular Weight": 345.3800000000001,
"QED": 0.78349760403968
} | C16H15N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)Nn1c(C)nc2sccc2c1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)Nn1c(C)nc2sccc2c1=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccnn2C(C)C)cc1 | {
"ESOL (logS)": -7.741383800000004,
"LogP": 4.392600000000003,
"Molecular Weight": 446.4590000000002,
"QED": 0.36613766493537353
} | C25H22N2O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c([16*])coc3c21', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(C)C', '[9*]n1nccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c([16*])coc3c21', ['8', '9']], ['[16*]c1ccc([16*])cc1', '[9*]n1nccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c([16*])coc3c21', ['16', '16']]] |
CCCCc1nc2cc(C(=O)NCc3cnc(C)cn3)ccc2o1 | {
"ESOL (logS)": -7.9104374,
"LogP": 3.1988200000000013,
"Molecular Weight": 324.384,
"QED": 0.752824622690761
} | C18H20N4O2 | ['[8*]CCCC', '[14*]c1nc2cc([16*])ccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2o1', ['6', '16']], ['[8*]CCCC', '[14*]c1nc2cc([16*])ccc2o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc(C)cn1', ['8', '14']]] |
COc1ccc(Cl)cc1NC(=O)CN1CC(N(C)C)C1 | {
"ESOL (logS)": -6.022000200000001,
"LogP": 1.5328999999999997,
"Molecular Weight": 297.78600000000006,
"QED": 0.8952077915953737
} | C14H20ClN3O2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CC([15*])C1', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N(C)C', '[5*]N1CC([15*])C1', ['5', '15']]] |
CCOc1cc(-c2nc(Cc3ccc(F)cc3)no2)ccc1OC | {
"ESOL (logS)": -8.4262206,
"LogP": 3.873800000000003,
"Molecular Weight": 328.3430000000001,
"QED": 0.6872488696930158
} | C18H17FN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]... |
Cc1ccc(C2CN(C)Cc3cc(C)ccc32)cc1 | {
"ESOL (logS)": -4.517378800000002,
"LogP": 3.880740000000003,
"Molecular Weight": 251.37300000000002,
"QED": 0.7431687954643945
} | C18H21N | ['Cc1ccc(C2CN(C)Cc3cc(C)ccc32)cc1'] | [] |
CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO | {
"ESOL (logS)": -7.763657600000001,
"LogP": -0.2080999999999985,
"Molecular Weight": 331.413,
"QED": 0.2950157744189042
} | C15H29N3O5 | ['[5*]NC', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO'] | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']]] |
CCCCCCCCCCCCCCCCCc1nnc(-c2ccccc2)o1 | {
"ESOL (logS)": -19.741384600000004,
"LogP": 8.150500000000008,
"Molecular Weight": 384.608,
"QED": 0.25821279207676223
} | C25H40N2O | ['[8*]CCCCCCCCCCCCCCCCC', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[8*]CCCCCCCCCCCCCCCCC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Nc1cccc(Cl)c1)N1Cc2cncnc2C1 | {
"ESOL (logS)": -3.7061592,
"LogP": 2.6777000000000006,
"Molecular Weight": 274.711,
"QED": 0.869699174823476
} | C13H11ClN4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[5*]N1Cc2cncnc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2cncnc2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
O=C(Cn1c(-c2ncccn2)noc1=O)NC1CCCCC1 | {
"ESOL (logS)": -4.620182400000001,
"LogP": 0.7421999999999995,
"Molecular Weight": 303.3220000000002,
"QED": 0.8933530112047261
} | C14H17N5O3 | ['[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', '[14*]c1ncccn1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[9*]n1c([14*])noc1=O', '[14*]c1ncccn1', ['14', '14']]] |
N#Cc1cccc(NC(=O)c2ncc(-c3ccccc3)o2)c1 | {
"ESOL (logS)": -5.706938200000001,
"LogP": 3.465580000000001,
"Molecular Weight": 289.29400000000004,
"QED": 0.8003474564442473
} | C17H11N3O2 | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])o1', ['6', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc2c(cc1C)N(CC(=O)N1CCCCC1)CCN2 | {
"ESOL (logS)": -4.4430626,
"LogP": 2.54784,
"Molecular Weight": 287.407,
"QED": 0.9077658830496976
} | C17H25N3O | ['[5*]N1CCNc2cc(C)c(C)cc21', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCNc2cc(C)c(C)cc21', ['4', '5']]] |
O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)C(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -6.2544388,
"LogP": 2.4113999999999995,
"Molecular Weight": 365.3640000000001,
"QED": 0.5502340614511243
} | C20H16FN3O3 | ['[1*]C(=O)C([6*])=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(F)cc1', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(F)cc1', ['10', '16']]] |
CCc1cccc(NC(=O)CSc2nccn2C)c1 | {
"ESOL (logS)": -6.626716400000001,
"LogP": 2.713300000000001,
"Molecular Weight": 275.377,
"QED": 0.8534678679681594
} | C14H17N3OS | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nccn1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']]] |
O=C(Nc1nnc(-c2ccc(F)cc2F)o1)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -6.1352838,
"LogP": 3.748400000000001,
"Molecular Weight": 340.28900000000004,
"QED": 0.5948435388655098
} | C17H10F2N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1F', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1F', ['14', '16']]] |
Cc1nnc(-c2ccc(NC(=O)NCC(C)c3nccs3)cc2)o1 | {
"ESOL (logS)": -7.299988000000001,
"LogP": 3.426720000000002,
"Molecular Weight": 343.41200000000003,
"QED": 0.7401833306049668
} | C16H17N5O2S | ['[14*]c1nnc(C)o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])C', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC([8*])C', '[14*]c1nccs1', ['8', '14']], ['[14*]c1nnc(C)o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1noc(C)c1CNc1cccc(C(=O)N2CCOCC2)c1C | {
"ESOL (logS)": -6.137426800000002,
"LogP": 2.6843600000000007,
"Molecular Weight": 329.4000000000002,
"QED": 0.9339216253629324
} | C18H23N3O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
O=C(Cc1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O | {
"ESOL (logS)": -6.075982400000001,
"LogP": 1.8682,
"Molecular Weight": 402.42200000000014,
"QED": 0.7580209272841183
} | C21H23FN2O5 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCC1CCC(N(C(=O)c2cnc(C)cn2)C2CC2)CC1 | {
"ESOL (logS)": -6.499728000000003,
"LogP": 3.3584200000000024,
"Molecular Weight": 287.4070000000001,
"QED": 0.852747909808391
} | C17H25N3O | ['[8*]CC', '[15*]C1CCC([15*])CC1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cnc(C)cn1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[8*]CC', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
Cc1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1 | {
"ESOL (logS)": -6.122468000000002,
"LogP": 4.209640000000003,
"Molecular Weight": 291.35400000000004,
"QED": 0.7586396247281072
} | C18H17N3O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', '[16*]c1ccccc1O'] | [['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[14*]c1cc(C)nc([14*])n1', '[16*]c1ccccc1O', ['14', '16']]] |
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O | {
"ESOL (logS)": -14.246630200000006,
"LogP": 7.791400000000008,
"Molecular Weight": 672.9110000000003,
"QED": 0.225840844689172
} | C40H56N4O5 | ['[8*][C@@H](C)CO', '[10*]N1C[C@@H](C)[C@@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@@H](C)[C@@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']]... |
O=C(Cc1ccc(F)cc1)NCCCn1cnc2ccccc21 | {
"ESOL (logS)": -7.788804000000001,
"LogP": 2.924400000000001,
"Molecular Weight": 311.36,
"QED": 0.7115610031467572
} | C18H18FN3O | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cnc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)Nc1cccc(C(F)F)c1 | {
"ESOL (logS)": -7.687368600000001,
"LogP": 3.5707200000000014,
"Molecular Weight": 359.325,
"QED": 0.8548508584543649
} | C15H12F3NO4S | ['[12*]S(=O)(=O)c1cc([16*])cc(F)c1C', '[6*]C(=O)O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])cc(F)c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1cc([16*])cc(F)c1C', ['6', '16']], ['[8*]C(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CNC(=O)c1cccc(OC(=O)CSc2ccccc2C)c1 | {
"ESOL (logS)": -7.088404400000002,
"LogP": 3.0523200000000017,
"Molecular Weight": 315.394,
"QED": 0.5233041861855691
} | C17H17NO3S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1C', ['11', '16']]] |
Cc1ccc(OCC(=O)Oc2ccc3cn[nH]c3c2)c(C)c1 | {
"ESOL (logS)": -6.300629400000002,
"LogP": 3.1641400000000015,
"Molecular Weight": 296.3260000000001,
"QED": 0.5930681867309802
} | C17H16N2O3 | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1', ['3', '16']]] |
CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3nccs3)sc2c1 | {
"ESOL (logS)": -9.519678200000001,
"LogP": 4.222200000000003,
"Molecular Weight": 392.53100000000006,
"QED": 0.5881823465984082
} | C16H16N4O2S3 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2s1', ['11', '14']]] |
CCCC1COCCN1C(=O)Nc1ccc(F)c(OC)c1 | {
"ESOL (logS)": -6.179593400000002,
"LogP": 2.8671000000000015,
"Molecular Weight": 296.34200000000004,
"QED": 0.9292061130166245
} | C15H21FN2O3 | ['[8*]CCC', '[5*]N1CCOCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[8*]CCC', '[5*]N1CCOCC1[13*]', ['8', '13']]] |
CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1cnccn1 | {
"ESOL (logS)": -5.186694999999999,
"LogP": 2.1956999999999995,
"Molecular Weight": 334.42,
"QED": 0.8468294162501546
} | C17H26N4O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['... |
CCOC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1 | {
"ESOL (logS)": -4.8758088000000015,
"LogP": 3.183200000000001,
"Molecular Weight": 292.644,
"QED": 0.7985392135620495
} | C11H8ClF3N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cn2cc([16*])cc(Cl)c2n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cn2cc([16*])cc(Cl)c2n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cn2cc([16*])cc(Cl)c2n1', ['8', '16']]] |
CC(=O)c1ccc(CCCCCOc2c(Br)cc(C3=NCCO3)cc2Br)o1 | {
"ESOL (logS)": -12.777787800000004,
"LogP": 5.5758000000000045,
"Molecular Weight": 499.1990000000002,
"QED": 0.3343456829122311
} | C20H21Br2NO4 | ['[6*]C(C)=O', '[14*]c1ccc([14*])o1', '[4*]CCCCC[8*]', '[3*]O[3*]', '[16*]c1c(Br)cc(C2=NCCO2)cc1Br'] | [['[3*]O[3*]', '[4*]CCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(Br)cc(C2=NCCO2)cc1Br', ['3', '16']], ['[6*]C(C)=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]CCCCC[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
O=[N+]([O-])c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1 | {
"ESOL (logS)": -6.840220600000001,
"LogP": 4.167500000000001,
"Molecular Weight": 313.338,
"QED": 0.5572796191173512
} | C15H11N3O3S | ['[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(O)cc1'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CCOc1ccc(CC(=O)N2CCC3OC(C)CC3C2)cc1 | {
"ESOL (logS)": -6.1549233999999995,
"LogP": 2.6537000000000006,
"Molecular Weight": 303.402,
"QED": 0.8581503975020184
} | C18H25NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1CCC2OC(C)CC2C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2OC(C)CC2C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCn1c(SC(C)C(=O)Nc2cc(F)ccc2C)nnc1C1CC1 | {
"ESOL (logS)": -8.401970000000002,
"LogP": 3.7422200000000023,
"Molecular Weight": 348.4470000000001,
"QED": 0.8080150606386816
} | C17H21FN4OS | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cc(F)ccc1C', '[15*]C1CC1'] | [['[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*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)N1CCc2ccccc21 | {
"ESOL (logS)": -6.795689600000002,
"LogP": 3.0032000000000014,
"Molecular Weight": 392.52800000000025,
"QED": 0.6843584804482372
} | C22H24N4OS | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nc2ccccc2s1', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
COC(=O)Nc1cc2c(c(-c3cccc(C)c3C)n1)CCCN2 | {
"ESOL (logS)": -5.312746200000001,
"LogP": 3.9018400000000018,
"Molecular Weight": 311.3850000000001,
"QED": 0.8826133103683311
} | C18H21N3O2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc2c(c([14*])n1)CCCN2', '[16*]c1cccc(C)c1C'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc2c(c([14*])n1)CCCN2', ['5', '14']], ['[14*]c1cc2c(c([14*])n1)CCCN2', '[16*]c1cccc(C)c1C', ['14', '16']]] |
c1csc(CCN2CN=C(Nc3nc4ccccc4o3)NC2)c1 | {
"ESOL (logS)": -5.949623600000001,
"LogP": 2.7201000000000004,
"Molecular Weight": 327.4130000000001,
"QED": 0.7711927711523967
} | C16H17N5OS | ['[14*]c1cccs1', '[4*]CC[8*]', '[5*]NC1=NCN([5*])CN1', '[14*]c1nc2ccccc2o1'] | [['[4*]CC[8*]', '[5*]NC1=NCN([5*])CN1', ['4', '5']], ['[5*]NC1=NCN([5*])CN1', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CN(c1cccc(NC(=O)c2ccc(F)cc2)c1)S(C)(=O)=O | {
"ESOL (logS)": -6.093132200000001,
"LogP": 2.4738000000000007,
"Molecular Weight": 322.36100000000005,
"QED": 0.9401696397628199
} | C15H15FN2O3S | ['[5*]N([5*])C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)[C@H](C)O)C(=O)O)cc1 | {
"ESOL (logS)": -22.1177634,
"LogP": -1.6252999999999993,
"Molecular Weight": 899.9520000000002,
"QED": 0.050537659454574425
} | C42H57N7O15 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8... | [['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]'... |
COc1ccc(CCNC(=O)C(=O)Nc2ccccc2Br)cc1 | {
"ESOL (logS)": -7.284588600000001,
"LogP": 2.7551000000000005,
"Molecular Weight": 377.23800000000006,
"QED": 0.7879095364200239
} | C17H17BrN2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2cccc(Cl)c2Cl)O1 | {
"ESOL (logS)": -7.023787200000001,
"LogP": 5.307400000000002,
"Molecular Weight": 423.2460000000001,
"QED": 0.6668231963945455
} | C20H14Cl2F2N2O2 | ['[13*][C@H]1NC(=O)O[C@@H]1[13*]', '[16*]c1cncc(C#CC2CC(F)(F)C2)c1', '[16*]c1cccc(Cl)c1Cl'] | [['[13*][C@H]1NC(=O)O[C@@H]1[13*]', '[16*]c1cncc(C#CC2CC(F)(F)C2)c1', ['13', '16']], ['[13*][C@H]1NC(=O)O[C@@H]1[13*]', '[16*]c1cccc(Cl)c1Cl', ['13', '16']]] |
CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N4CC[C@@H](F)C4)cc3n2CC(F)F)c1Cl | {
"ESOL (logS)": -16.6917384,
"LogP": 8.7132,
"Molecular Weight": 745.5519999999999,
"QED": 0.140597535808251
} | C33H32Cl2F6N6O3 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1Cl', '[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])c([16*])cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[5*]N1CC[C@@H](F)C1', '[8*]CC(F)F'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[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*]', '[9*]n1c([14*])nc2cc([16*])c([16*])cc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1Cl', ['5', '16']], ['[... |
Cc1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -7.544613200000001,
"LogP": 3.4509200000000018,
"Molecular Weight": 337.828,
"QED": 0.9084477390674037
} | C16H16ClNO3S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)CCS(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(=O)CCS(=O)(=O)c1ccc(Cl)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
Cc1nc(CNC(=O)CNC(=O)c2ccccc2)no1 | {
"ESOL (logS)": -5.0457946,
"LogP": 0.4242199999999992,
"Molecular Weight": 274.28000000000003,
"QED": 0.8234129121760145
} | C13H14N4O3 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
CCOC(=O)c1nc(Cn2nnc(-c3ccc(Cl)cc3)n2)cs1 | {
"ESOL (logS)": -6.866028600000002,
"LogP": 2.6750000000000007,
"Molecular Weight": 349.80300000000005,
"QED": 0.6584343160100276
} | C14H12ClN5O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1nnc(O)c2c(NC(=O)CSc3cc(Cl)ccc3Cl)oc(C)c12 | {
"ESOL (logS)": -7.628469400000002,
"LogP": 4.582840000000002,
"Molecular Weight": 398.27100000000013,
"QED": 0.6256698972170046
} | C16H13Cl2N3O3S | ['[14*]c1oc(C)c2c(C)nnc(O)c12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1oc(C)c2c(C)nnc(O)c12', ['5', '14']], ['[11*]S[11*]', '[16*]c1cc(Cl)ccc1Cl', ['11', '16']]] |
CCc1ccc(OCC(=O)NCc2cnc(C)s2)cc1 | {
"ESOL (logS)": -7.4571512,
"LogP": 2.7091200000000013,
"Molecular Weight": 290.388,
"QED": 0.8896615476119611
} | C15H18N2O2S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[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([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC1C=CCN1C(=O)c1c[nH]nc1C1CCCCC1 | {
"ESOL (logS)": -5.603196000000002,
"LogP": 3.248000000000002,
"Molecular Weight": 273.38000000000005,
"QED": 0.8593876087903671
} | C16H23N3O | ['[8*]CC', '[5*]N1CC=CC1[13*]', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CC=CC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[8*]CC', '[5*]N1CC=CC1[13*]', ['8', '13']], ['[14*]c1n[nH]cc1[16*]', '[15*]C1CCCCC1', ['14', '15']]] |
N#CCc1ccc(NCc2nc3c(s2)CCC3)cc1 | {
"ESOL (logS)": -6.2254000000000005,
"LogP": 3.309980000000002,
"Molecular Weight": 269.37299999999993,
"QED": 0.9260108380040206
} | C15H15N3S | ['[8*]CC#N', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2c(s1)CCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2c(s1)CCC2', ['8', '14']], ['[8*]CC#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(Cc1noc(C2CCC2)n1)C(=O)Nc1cccc(C#N)c1 | {
"ESOL (logS)": -7.216857800000001,
"LogP": 3.262780000000002,
"Molecular Weight": 325.372,
"QED": 0.9100213630554509
} | C17H19N5O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CCC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CCC... |
CCCCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1 | {
"ESOL (logS)": -7.442451000000002,
"LogP": 3.687280000000002,
"Molecular Weight": 297.33299999999997,
"QED": 0.914962721498102
} | C17H16FN3O | ['[8*]CCCC', '[14*]c1cccc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(C#N)c1', ['6', '16']], ['[8*]CCCC', '[14*]c1cccc([14*])n1', ['8', '14']]] |
CC(C)c1nc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2o1 | {
"ESOL (logS)": -6.265911600000003,
"LogP": 3.974700000000003,
"Molecular Weight": 338.3630000000001,
"QED": 0.7819054972535462
} | C19H18N2O4 | ['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2o1', ['6', '16']], ['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2o1', ['8', '14']]] |
CN1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@H](c1ccccc1Cl)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 | {
"ESOL (logS)": -9.043239200000004,
"LogP": 5.805800000000006,
"Molecular Weight": 621.5460000000002,
"QED": 0.22431013475770611
} | C31H26Cl2N4O4S | ['[7*]=C1CN(C)C[C@@]2(C1=O)[C@H]([15*])[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21', '[7*]=Cc1ccccc1Cl', '[16*]c1ccccc1Cl'] | [['[7*]=C1CN(C)C[C@@]2(C1=O)[C@H]([15*])[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21', '[7*]=Cc1ccccc1Cl', ['7', '7']], ['[7*]=C1CN(C)C[C@@]2(C1=O)[C@H]([15*])[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21', '[16*]c1ccccc1Cl', ['15', '16']]] |
CCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C | {
"ESOL (logS)": -7.864373600000002,
"LogP": 2.7234000000000016,
"Molecular Weight": 484.6180000000002,
"QED": 0.6597700478514315
} | C26H32N2O5S | ['[1*]C(=O)CC', '[5*]N([5*])C', '[4*]C[8*]', '[5*]N1C[C@@H](C)[C@H]([13*])Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O', '[4*][C@H](C)CO'] | [['[1*]C(=O)CC', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*][C@H](C)CO', '[5*]N1C[C@@H](C)[C@H]([13*])Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H](C)[C@H]([13*])Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O', ['8', '13']]] |
COc1ccc2c(c1)NCC(=O)N2C(C)C(=O)OC(C)C | {
"ESOL (logS)": -5.346570999999999,
"LogP": 1.7937999999999996,
"Molecular Weight": 292.335,
"QED": 0.8569912252498508
} | C15H20N2O4 | ['[3*]OC', '[1*]C(=O)C(C)N1C(=O)CNc2cc([16*])ccc21', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C(C)N1C(=O)CNc2cc([16*])ccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[1*]C(=O)C(C)N1C(=O)CNc2cc([16*])ccc21', ['3', '16']]] |
CC(Cc1ccsc1)n1cnc2nccnc2c1=O | {
"ESOL (logS)": -4.6450356,
"LogP": 2.0516999999999994,
"Molecular Weight": 272.333,
"QED": 0.7318491720294829
} | C13H12N4OS | ['[8*]CC([8*])C', '[16*]c1ccsc1', '[9*]n1cnc2nccnc2c1=O'] | [['[8*]CC([8*])C', '[9*]n1cnc2nccnc2c1=O', ['8', '9']], ['[8*]CC([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
CC[S@@](=O)[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc2c(c1)CC(C)(C)O2 | {
"ESOL (logS)": -7.0307092,
"LogP": 2.5433000000000003,
"Molecular Weight": 336.5210000000001,
"QED": 0.8978140663414877
} | C19H30NO2S+ | ['[15*][C@H]1CCCC[C@H]1[S@](=O)CC', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)CC(C)(C)O2'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1CCCC[C@H]1[S@](=O)CC', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CC(C)(C)O2', ['8', '16']]] |
C=CCOc1ccc2c(c1)C(=O)c1c-2c(=O)n(CC=C)c2ccccc12 | {
"ESOL (logS)": -7.902099400000002,
"LogP": 3.963700000000003,
"Molecular Weight": 343.38200000000006,
"QED": 0.5153682108300652
} | C22H17NO3 | ['[4*]CC=C', '[3*]O[3*]', '[9*]n1c(=O)c2c(c3ccccc31)C(=O)c1cc([16*])ccc1-2', '[8*]CC=C'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(=O)c2c(c3ccccc31)C(=O)c1cc([16*])ccc1-2', ['3', '16']], ['[8*]CC=C', '[9*]n1c(=O)c2c(c3ccccc31)C(=O)c1cc([16*])ccc1-2', ['8', '9']]] |
CCCS(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2CC | {
"ESOL (logS)": -6.4601924,
"LogP": 2.1374000000000004,
"Molecular Weight": 296.392,
"QED": 0.9049333252778256
} | C14H20N2O3S | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2CC'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2CC', ['5', '16']]] |
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