smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(CCN1CCCC1=O)C(=O)C1COc2ccc(F)cc2C1 | {
"ESOL (logS)": -5.506544799999999,
"LogP": 1.4575999999999987,
"Molecular Weight": 320.36400000000003,
"QED": 0.8437753036527081
} | C17H21FN2O3 | ['[5*]N([5*])C', '[4*]CC[8*]', '[10*]N1CCCC1=O', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']], ['[4*]CC[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
CCCNC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 | {
"ESOL (logS)": -4.6750907999999995,
"LogP": 1.3736999999999995,
"Molecular Weight": 335.4290000000001,
"QED": 0.9048311747566957
} | C16H21N3O3S | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1', ['6', '15']]] |
NCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1 | {
"ESOL (logS)": -6.426857000000002,
"LogP": 3.256400000000003,
"Molecular Weight": 275.375,
"QED": 0.7277518271169605
} | C19H19N2+ | ['[7*]=Cc1cc[n+](CCN)cc1', '[7*]=Cc1cccc2ccccc12'] | [['[7*]=Cc1cc[n+](CCN)cc1', '[7*]=Cc1cccc2ccccc12', ['7', '7']]] |
Cc1cccc(C(=O)Nc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c1 | {
"ESOL (logS)": -8.826535400000004,
"LogP": 5.081920000000004,
"Molecular Weight": 378.85900000000004,
"QED": 0.6498464368032177
} | C22H19ClN2O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1nnc(-c2cccc(NC(=O)CNC(=O)c3ccoc3C)c2)o1 | {
"ESOL (logS)": -6.580514000000001,
"LogP": 2.31494,
"Molecular Weight": 340.33900000000006,
"QED": 0.7372950158526796
} | C17H16N4O4 | ['[14*]c1nnc(C)o1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[14*]c1nnc(C)o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 | {
"ESOL (logS)": -11.086614000000003,
"LogP": 3.678200000000002,
"Molecular Weight": 440.5400000000002,
"QED": 0.5812403794274843
} | C25H32N2O5 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CCC([15*])([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCC([15*])([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['... |
CC(=O)C(C)Sc1nnc(-c2ccoc2C)n1-c1ccccc1 | {
"ESOL (logS)": -7.634287400000002,
"LogP": 3.9053200000000023,
"Molecular Weight": 327.40900000000005,
"QED": 0.6650297311938723
} | C17H17N3O2S | ['[4*]C(C)C(C)=O', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccoc1C', '[16*]c1ccccc1'] | [['[4*]C(C)C(C)=O', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccoc1C', ['14', '16']]] |
CN(C)C(=O)N1CCC(c2nc(-c3cccc4[nH]ccc34)no2)CC1 | {
"ESOL (logS)": -5.033980800000002,
"LogP": 3.078900000000001,
"Molecular Weight": 339.39900000000017,
"QED": 0.7780930392350256
} | C18H21N5O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1noc([14*])n1', '[16*]c1cccc2[nH]ccc12'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[14*]c1noc([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1cccc2[nH]ccc12', ['14', '16']]] |
CCOC(=O)C[C@H](O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C | {
"ESOL (logS)": -15.514682200000003,
"LogP": 1.2420000000000044,
"Molecular Weight": 500.6810000000002,
"QED": 0.14831357754944116
} | C25H48N4O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[C@H](O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)C[C@H](O)[C@@H]([4*])CCCCN', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[C@H](O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5... |
CCOC(=O)C(NCc1ccccc1OC)(NC(C)=O)C(F)(F)F | {
"ESOL (logS)": -7.8154281999999995,
"LogP": 1.7425999999999995,
"Molecular Weight": 348.321,
"QED": 0.5798592343435125
} | C15H19F3N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])([4*])C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])([4*])C(F)(F)F', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])([4*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])([4*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]... |
CCCCN(CC)CCCC1CCCc2ccccc21 | {
"ESOL (logS)": -10.544957800000002,
"LogP": 5.0087000000000055,
"Molecular Weight": 273.46399999999994,
"QED": 0.6433793652364148
} | C19H31N | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCC1CCCc2ccccc21'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC1CCCc2ccccc21', '[5*]N([5*])[5*]', ['4', '5']]] |
C[S+]([O-])CCCCNC(=S)Sc1ccc(F)cc1 | {
"ESOL (logS)": -7.769013000000001,
"LogP": 2.9510000000000014,
"Molecular Weight": 305.46500000000003,
"QED": 0.37922705303882775
} | C12H16FNOS3 | ['[4*]CCCC[S+](C)[O-]', '[5*]NC(=S)S[11*]', '[16*]c1ccc(F)cc1'] | [['[4*]CCCC[S+](C)[O-]', '[5*]NC(=S)S[11*]', ['4', '5']], ['[5*]NC(=S)S[11*]', '[16*]c1ccc(F)cc1', ['11', '16']]] |
CCNc1ccc(C(=O)N(CCC#N)C2CC2)cc1 | {
"ESOL (logS)": -7.2725978,
"LogP": 2.636680000000001,
"Molecular Weight": 257.33699999999993,
"QED": 0.8519594609576723
} | C15H19N3O | ['[4*]CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(NC(=O)c1cc(Br)ccc1F)C(N)=O | {
"ESOL (logS)": -4.3392788,
"LogP": 1.1918000000000002,
"Molecular Weight": 289.10400000000004,
"QED": 0.8770190431315639
} | C10H10BrFN2O2 | ['[4*]C(C)C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F', ['6', '16']]] |
O=C(NCCCNCc1cc(Br)cc(Br)c1)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -11.331850800000002,
"LogP": 5.531800000000003,
"Molecular Weight": 509.1640000000001,
"QED": 0.43044028628439907
} | C18H18Br2F3N3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Br)cc(Br)c1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(Br)cc(Br)c1', ['8', '16']], ['... |
CC(C)N(C)C(=O)c1coc(COc2ccc3c(c2)OCO3)n1 | {
"ESOL (logS)": -6.669140800000001,
"LogP": 2.4627,
"Molecular Weight": 318.32900000000006,
"QED": 0.8428880797990781
} | C16H18N2O5 | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']]] |
C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cc[nH]n2)cc1N | {
"ESOL (logS)": -6.3215688,
"LogP": 2.2147,
"Molecular Weight": 417.4690000000001,
"QED": 0.38398018017656566
} | C23H23N5O3 | ['[5*]N1CCN([5*])[C@H](C)C1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[1*]C(=O)C([6*])=O', '[16*]c1ccc([16*])c(N)c1', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']], ['[14*]c1cc[nH]n1', '[16*]c1ccc([16*])c(N)c1', ['14', '16']]] |
COCCn1c(C)cn2c3c(=O)n(CC[NH+]4CCCCC4)c(=O)n(C)c3nc12 | {
"ESOL (logS)": -5.579778600000002,
"LogP": -0.8269799999999976,
"Molecular Weight": 389.4800000000002,
"QED": 0.5970880903508261
} | C19H29N6O3+ | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c(=O)c2c(nc3n([9*])c(C)cn23)n(C)c1=O', '[4*]CC[8*]', '[5*][NH+]1CCCCC1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*][NH+]1CCCCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c(=O)c2c(nc3n([9*])c(C)cn23)n(C)c1=O', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c(=O)c2c(nc3n([9*])c(C)cn23)n(C)c1=O', ['8', '9']]] |
FC(F)(F)c1c(Br)cncc1OC1CC1 | {
"ESOL (logS)": -5.081348800000001,
"LogP": 3.4041000000000015,
"Molecular Weight": 282.0590000000001,
"QED": 0.8289437431020258
} | C9H7BrF3NO | ['[8*]C(F)(F)F', '[16*]c1cncc(Br)c1[16*]', '[3*]O[3*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cncc(Br)c1[16*]', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1cncc(Br)c1[16*]', ['8', '16']]] |
COCc1ccc(C(=O)NC2CC(=O)N(CC(C)(C)C)C2)o1 | {
"ESOL (logS)": -6.257707600000001,
"LogP": 1.8028,
"Molecular Weight": 308.37800000000004,
"QED": 0.9001341212640944
} | C16H24N2O4 | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[8*]CC(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC(C)(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
C[C@H]1CSC(NC[C@]2(C)CCCO2)=[NH+]1 | {
"ESOL (logS)": -2.1468304,
"LogP": -0.2829999999999992,
"Molecular Weight": 215.34199999999996,
"QED": 0.6647224806843703
} | C10H19N2OS+ | ['[5*]NC1=[NH+][C@@H](C)CS1', '[4*]C[8*]', '[13*][C@]1(C)CCCO1'] | [['[4*]C[8*]', '[5*]NC1=[NH+][C@@H](C)CS1', ['4', '5']], ['[4*]C[8*]', '[13*][C@]1(C)CCCO1', ['8', '13']]] |
CCn1ccc(C(=O)NCCCn2ncc3ccc(C)cc32)n1 | {
"ESOL (logS)": -7.3147804,
"LogP": 2.38122,
"Molecular Weight": 311.38900000000007,
"QED": 0.7108849367925909
} | C17H21N5O | ['[8*]CC', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ncc2ccc(C)cc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1ccc([14*])n1', ['8', '9']], ['[4*]CCC[8*]', '[9*]n1ncc2ccc(C)cc21', ['8', '9']]] |
CC1CCCC(n2ccc3c(nnc4ncnn43)c2=O)C1C | {
"ESOL (logS)": -3.1215519999999994,
"LogP": 1.8313999999999997,
"Molecular Weight": 298.35,
"QED": 0.6846364561382934
} | C15H18N6O | ['[15*]C1CCCC(C)C1C', '[9*]n1ccc2c(nnc3ncnn32)c1=O'] | [['[9*]n1ccc2c(nnc3ncnn32)c1=O', '[15*]C1CCCC(C)C1C', ['9', '15']]] |
Cc1cc(NC(=O)NCCCc2c(C)noc2C)ccc1C(N)=O | {
"ESOL (logS)": -7.4118334,
"LogP": 2.45306,
"Molecular Weight": 330.38800000000003,
"QED": 0.7064667018369524
} | C17H22N4O3 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1c(C)noc1C', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -5.6721664,
"LogP": 0.6365000000000001,
"Molecular Weight": 332.44700000000006,
"QED": 0.8573886861810055
} | C13H20N2O4S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CN(Cc1cc(C#N)cs1)C1CCCN(c2ccccc2)C1 | {
"ESOL (logS)": -6.810980200000001,
"LogP": 3.7205800000000027,
"Molecular Weight": 311.454,
"QED": 0.8618460090393119
} | C18H21N3S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C#N)cs1', '[5*]N1CCCC([15*])C1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])C', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc(C#N)cs1', ['8', '14']]] |
CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNC3CC3)c(F)c2)C(=O)O1 | {
"ESOL (logS)": -8.761285800000001,
"LogP": 0.7786999999999998,
"Molecular Weight": 381.40400000000017,
"QED": 0.5845715686356595
} | C18H24FN3O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '1... |
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCCCn2cc(COC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)CC[C@H]1C | {
"ESOL (logS)": -20.452010999999978,
"LogP": 14.291599999999972,
"Molecular Weight": 1034.5649999999991,
"QED": 0.14989963981045676
} | C66H103N3O6 | ['[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']], ['[1*]C([6... |
COc1cc(OCP(=O)(O)O)cc(OC)c1Cc1ccc(O)c(C(C)C)c1 | {
"ESOL (logS)": -9.981219200000002,
"LogP": 3.6376000000000035,
"Molecular Weight": 396.37600000000015,
"QED": 0.5851833577300514
} | C19H25O7P | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OCP(=O)(O)O', '[3*]OC', '[8*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OCP(=O)(O)O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ... |
CC(OC(=O)c1cccc(NC(=O)c2cccs2)c1)C(=O)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -9.955534200000004,
"LogP": 5.331200000000004,
"Molecular Weight": 437.5610000000003,
"QED": 0.6200463572322363
} | C25H27NO4S | ['[4*]C(C)C([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C([6*])=O', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C(C)C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']], ['[1*]C([6*])=O', ... |
CCC(=O)N1CCc2nc(-c3cccc(F)c3)nc(C)c2C1 | {
"ESOL (logS)": -4.796030400000001,
"LogP": 2.8858200000000016,
"Molecular Weight": 299.3490000000001,
"QED": 0.8563293882658282
} | C17H18FN3O | ['[1*]C(=O)CC', '[5*]N1CCc2nc([14*])nc(C)c2C1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC', '[5*]N1CCc2nc([14*])nc(C)c2C1', ['1', '5']], ['[5*]N1CCc2nc([14*])nc(C)c2C1', '[16*]c1cccc(F)c1', ['14', '16']]] |
COc1ccc(CCCC(=O)N2CCc3[nH]ncc3C2)cc1F | {
"ESOL (logS)": -6.796606800000001,
"LogP": 2.4650000000000007,
"Molecular Weight": 317.3640000000001,
"QED": 0.9214206074614353
} | C17H20FN3O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C(=O)CCC[8*]', '[5*]N1CCc2[nH]ncc2C1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCc2[nH]ncc2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CN(C)C(=O)CN(C)C(=O)Cn1cnc2c(cnn2C)c1=O | {
"ESOL (logS)": -3.4034792000000014,
"LogP": -1.3233999999999981,
"Molecular Weight": 306.3260000000001,
"QED": 0.6980155217268345
} | C13H18N6O3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']]] |
Cc1cccc(CC(=O)Nc2ccccc2CN2CCNC2=O)c1 | {
"ESOL (logS)": -6.982949800000001,
"LogP": 2.7014200000000006,
"Molecular Weight": 323.3960000000001,
"QED": 0.888552717355143
} | C19H21N3O2 | ['[16*]c1cccc(C)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[10*]N1CCNC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C[8*]', '[10*]N1CCNC1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccccc1CN(Cc1ccccn1)C(=O)c1ccncc1 | {
"ESOL (logS)": -7.595231000000002,
"LogP": 3.627620000000002,
"Molecular Weight": 317.392,
"QED": 0.7217121572110371
} | C20H19N3O | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CC(C)(CO)NC(=O)C1(c2cc(-c3ccccc3)on2)CC1 | {
"ESOL (logS)": -6.430208600000001,
"LogP": 2.2603,
"Molecular Weight": 300.3580000000001,
"QED": 0.8878680130470908
} | C17H20N2O3 | ['[4*]C(C)(C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[14*]c1cc([14*])on1', '[15*]C1([15*])CC1', ['14', '15']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nc(N)nc(N)c1Oc1ccc(Cl)cc1 | {
"ESOL (logS)": -3.9211974,
"LogP": 2.3951200000000004,
"Molecular Weight": 250.68900000000002,
"QED": 0.8545682458567807
} | C11H11ClN4O | ['[16*]c1c(C)nc(N)nc1N', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[16*]c1c(C)nc(N)nc1N', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']]] |
CN(C)C(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 | {
"ESOL (logS)": -9.7703328,
"LogP": 2.70258,
"Molecular Weight": 576.7270000000001,
"QED": 0.42436121531094484
} | C29H36N8O3S | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', '[4*]C[8*]', '[14*]c1cncn1C', '[12*]S(=O)(=O)c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccn1', ['5', '12']], ['[5*]N([5*])[5*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ... |
CCCCC1=NC(=O)C2=C3CCCC[C@@H]3SC2=N1 | {
"ESOL (logS)": -5.693617600000001,
"LogP": 3.4998000000000022,
"Molecular Weight": 262.37799999999993,
"QED": 0.7808167466526938
} | C14H18N2OS | ['CCCCC1=NC(=O)C2=C3CCCC[C@@H]3SC2=N1'] | [] |
C[C@H](NC(=O)C(=O)NCc1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F | {
"ESOL (logS)": -12.452494400000003,
"LogP": 2.2782999999999998,
"Molecular Weight": 596.3170000000003,
"QED": 0.17665205798311942
} | C23H19Cl2F4N3O7 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Cl)ccc1Cl', '[5*]N[5*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[3*]O[3*]', '[16*]c1c(F)c(F)cc(F)c1F'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(F)c(F)cc(F)c1F', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ... |
CNC(=O)c1cccc(NC(=O)c2cc3c(s2)CCCC3)c1 | {
"ESOL (logS)": -5.719786000000002,
"LogP": 3.238800000000002,
"Molecular Weight": 314.41000000000014,
"QED": 0.9135154019589566
} | C17H18N2O2S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(C)COc1cccc(C(=O)Nn2cnc3ccccc3c2=O)c1 | {
"ESOL (logS)": -7.009325800000001,
"LogP": 2.815200000000001,
"Molecular Weight": 337.3790000000001,
"QED": 0.776851461334304
} | C19H19N3O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)Nn1cnc2ccccc2c1=O'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(=O)Nn1cnc2ccccc2c1=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CO[C@@H](CCc1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 | {
"ESOL (logS)": -9.729970400000003,
"LogP": 3.7180000000000026,
"Molecular Weight": 326.39200000000005,
"QED": 0.7256638211127185
} | C20H22O4 | ['[3*]OC', '[4*][C@@H](CC[8*])CC(=O)C=[7*]', '[16*]c1ccc(O)cc1', '[7*]=Cc1ccc(O)cc1'] | [['[3*]OC', '[4*][C@@H](CC[8*])CC(=O)C=[7*]', ['3', '4']], ['[4*][C@@H](CC[8*])CC(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[4*][C@@H](CC[8*])CC(=O)C=[7*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COc1ccccc1N1CCN(CCCC2=CCCc3cccc(OC)c32)CC1 | {
"ESOL (logS)": -10.110320600000003,
"LogP": 4.635800000000004,
"Molecular Weight": 392.5430000000002,
"QED": 0.6855427667809026
} | C25H32N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC1=CCCc2cccc([16*])c21', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[4*]CCCC1=CCCc2cccc([16*])c21', ['3', '16']], ['[4*]CCCC1=CCCc2cccc([16*])c21', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COC(=O)Cc1cccc(NCc2ccsc2)c1 | {
"ESOL (logS)": -6.768036200000001,
"LogP": 3.075700000000001,
"Molecular Weight": 261.346,
"QED": 0.8405696653076966
} | C14H15NO2S | ['[3*]OC', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O | {
"ESOL (logS)": -21.436883199999997,
"LogP": -0.02239999999999276,
"Molecular Weight": 932.0959999999992,
"QED": 0.0272117729530193
} | C49H61N11O8 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccc2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCN=C(N)N', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCN=C(N)N', '[5*]N1CCC[C@@H]1[13*]', ['1'... |
COc1cc(CNc2cc(C)n(C)n2)cc(OC)c1O | {
"ESOL (logS)": -6.0313634,
"LogP": 2.0634200000000003,
"Molecular Weight": 277.324,
"QED": 0.8752645954372218
} | C14H19N3O3 | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc(C)n(C)n1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)n(C)n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']]] |
Cc1ccccc1C(=O)O/N=C1\CCS(=O)(=O)c2sccc21 | {
"ESOL (logS)": -4.764379800000002,
"LogP": 2.795020000000002,
"Molecular Weight": 335.406,
"QED": 0.624735923905106
} | C15H13NO4S2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[3*]O/N=C1\\CCS(=O)(=O)c2sccc21'] | [['[1*]C([6*])=O', '[3*]O/N=C1\\CCS(=O)(=O)c2sccc21', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
COCc1cccc(C(=O)N[C@@H](C)C(C)C)c1 | {
"ESOL (logS)": -6.443626400000001,
"LogP": 2.6073000000000004,
"Molecular Weight": 235.327,
"QED": 0.8515983285867149
} | C14H21NO2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*][C@@H](C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(O)c1ccccc1 | {
"ESOL (logS)": -7.931393999999999,
"LogP": 3.038500000000001,
"Molecular Weight": 365.345,
"QED": 0.3953579753449877
} | C19H15N3O5 | ['[8*]C(O)C(=O)N/N=C/c1ccc([14*])o1', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1ccccc1'] | [['[8*]C(O)C(=O)N/N=C/c1ccc([14*])o1', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(O)C(=O)N/N=C/c1ccc([14*])o1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
CC(NC(=O)C1CNC(=O)N1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -3.6034354000000004,
"LogP": 0.3163999999999998,
"Molecular Weight": 291.3070000000001,
"QED": 0.7479007647964333
} | C14H17N3O4 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CNC(=O)N1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CNC(=O)N1', ['6', '13']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
CN(C)CCNc1ccc2nnn3c4ccc(F)cc4c(=O)c1c23 | {
"ESOL (logS)": -5.581320400000001,
"LogP": 1.9462999999999997,
"Molecular Weight": 325.3470000000001,
"QED": 0.5811566559704096
} | C17H16FN5O | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc2nnn3c4ccc(F)cc4c(=O)c1c23'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nnn3c4ccc(F)cc4c(=O)c1c23', ['5', '16']]] |
O=C(NCCCN1CCCCCC1=O)c1coc(-c2ccccc2)n1 | {
"ESOL (logS)": -7.8711312,
"LogP": 2.8641000000000005,
"Molecular Weight": 341.411,
"QED": 0.8199078325925457
} | C19H23N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCCCC1=O', '[14*]c1coc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[4*]CCC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[14*]c1coc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
C[C@@](CCN1Cc2cc(C#Cc3ccc([C@H](O)CO)cc3)sc2C1=O)(C(=O)NO)S(C)(=O)=O | {
"ESOL (logS)": -7.803731000000001,
"LogP": 0.8282000000000005,
"Molecular Weight": 492.57500000000016,
"QED": 0.2545279290174961
} | C22H24N2O7S2 | ['[8*]CC[C@](C)(C(=O)NO)S(C)(=O)=O', '[10*]N1Cc2cc(C#Cc3ccc([16*])cc3)sc2C1=O', '[8*][C@H](O)CO'] | [['[8*]CC[C@](C)(C(=O)NO)S(C)(=O)=O', '[10*]N1Cc2cc(C#Cc3ccc([16*])cc3)sc2C1=O', ['8', '10']], ['[8*][C@H](O)CO', '[10*]N1Cc2cc(C#Cc3ccc([16*])cc3)sc2C1=O', ['8', '16']]] |
Sc1ccc(-c2c[nH]cn2)cc1 | {
"ESOL (logS)": -2.898914799999999,
"LogP": 2.3653999999999993,
"Molecular Weight": 176.244,
"QED": 0.6415109822410988
} | C9H8N2S | ['[16*]c1ccc(S)cc1', '[14*]c1c[nH]cn1'] | [['[14*]c1c[nH]cn1', '[16*]c1ccc(S)cc1', ['14', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O | {
"ESOL (logS)": -14.519933600000003,
"LogP": 0.44200000000000533,
"Molecular Weight": 681.5280000000001,
"QED": 0.1314207271052939
} | C28H36IN5O7 | ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(I)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]... |
O=C(Cc1ccccc1)NC1(c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1 | {
"ESOL (logS)": -10.856388400000004,
"LogP": 5.199700000000004,
"Molecular Weight": 455.5770000000002,
"QED": 0.40244789195626807
} | C29H30FN3O | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[4*]CC[8*]', '[16*]c1c[nH]c2ccc(F)cc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccc(F)cc12', ['8', '16']], ['[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', ['15... |
O=C(c1ccc(CO)cc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 | {
"ESOL (logS)": -10.785210800000003,
"LogP": 4.683700000000004,
"Molecular Weight": 496.52900000000017,
"QED": 0.5167287322021129
} | C28H27F3N2O3 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]CO', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['8', '10']], ['[8*]CC[8*]', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['8', '13']], ['[8*]CO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8... |
COC(=O)C1CCCC1C(=O)NC(c1ccn(C)c1)C(F)(F)F | {
"ESOL (logS)": -6.000816400000001,
"LogP": 2.3340000000000005,
"Molecular Weight": 332.322,
"QED": 0.8611187369652215
} | C15H19F3N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCCC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C(F)(F)F', '[16*]c1ccn(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1[15*]', ['6', '15']], ['[4*]C([8*])C(F)(F)F', '[16*]c1ccn(C)c1', ['8', '16']]] |
Cc1nc(CSc2ccc(C(=O)NCC(C)O)cc2)cs1 | {
"ESOL (logS)": -7.6155056000000005,
"LogP": 2.854420000000001,
"Molecular Weight": 322.455,
"QED": 0.8029064930171179
} | C15H18N2O2S2 | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COC(=O)CC(NC(=O)c1ccccc1)c1cccs1 | {
"ESOL (logS)": -6.756856200000001,
"LogP": 2.782300000000001,
"Molecular Weight": 289.35600000000005,
"QED": 0.8611131342679232
} | C15H15NO3S | ['[3*]OC', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[1*]C(=O)CC([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)CC([4*])[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCc1nc2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2nc1CC | {
"ESOL (logS)": -8.015976600000002,
"LogP": 4.209500000000003,
"Molecular Weight": 347.4180000000001,
"QED": 0.7018626247590436
} | C21H21N3O2 | ['[8*]CC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['6', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['8', '14']], ['[8*]CC', '[14*]c1nc2ccc([16*])cc2nc1[14*]... |
Cc1cnc(C(=O)Nc2nc3c(s2)CCC3)cn1 | {
"ESOL (logS)": -3.786984,
"LogP": 1.9825199999999998,
"Molecular Weight": 260.32199999999995,
"QED": 0.8961725608443141
} | C12H12N4OS | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
Cc1ccc(C(=O)N2CCC(CCc3ccccc3)CC2)cn1 | {
"ESOL (logS)": -7.021497600000003,
"LogP": 3.875020000000003,
"Molecular Weight": 308.42500000000007,
"QED": 0.8586519255884025
} | C20H24N2O | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[8*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -10.408453000000002,
"LogP": 3.1012000000000013,
"Molecular Weight": 400.4350000000002,
"QED": 0.3372365044444444
} | C19H17FN4O3S | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1... |
Cc1cc(NCc2nc3ccc(C)c(C)c3[nH]2)n2nc(C)cc2n1 | {
"ESOL (logS)": -5.758849400000001,
"LogP": 3.451380000000002,
"Molecular Weight": 320.4000000000001,
"QED": 0.6063430361902938
} | C18H20N6 | ['[14*]c1cc(C)nc2cc(C)nn12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccc(C)c(C)c2[nH]1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2cc(C)nn12', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc2ccc(C)c(C)c2[nH]1', ['8', '14']]] |
Cc1ccc2cc3c(N)[nH]nc3nc2c1 | {
"ESOL (logS)": -2.0001034,
"LogP": 2.0017199999999997,
"Molecular Weight": 198.229,
"QED": 0.5801709833068368
} | C11H10N4 | ['Cc1ccc2cc3c(N)[nH]nc3nc2c1'] | [] |
COc1cc(F)c2c(c1)C(c1ccncc1F)NCC2 | {
"ESOL (logS)": -4.409178200000001,
"LogP": 2.6035000000000004,
"Molecular Weight": 276.2860000000001,
"QED": 0.9151931204942291
} | C15H14F2N2O | ['[3*]OC', '[16*]c1cc(F)c2c(c1)C(c1ccncc1F)NCC2'] | [['[3*]OC', '[16*]c1cc(F)c2c(c1)C(c1ccncc1F)NCC2', ['3', '16']]] |
COCc1cccc(CNC(=O)Nc2cnccc2C)c1 | {
"ESOL (logS)": -6.779767000000001,
"LogP": 2.8581200000000013,
"Molecular Weight": 285.34700000000004,
"QED": 0.8875769062530907
} | C16H19N3O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(NC(=O)CS/C(C(C)=O)=C(\C)[O-])cc1 | {
"ESOL (logS)": -6.684033399999999,
"LogP": 1.5476999999999999,
"Molecular Weight": 294.352,
"QED": 0.6358873851488931
} | C14H16NO4S- | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[7*]=C(S[11*])C(C)=O', '[7*]=C(C)[O-]'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[7*]=C(S[11*])C(C)=O', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[7*]=C(S[11*])C(C)=O', '[7*]=C(C)[O-]', ['7', '7']]] |
Cc1cc(NC(=O)CN2CCCc3cc(F)ccc32)on1 | {
"ESOL (logS)": -5.107176600000001,
"LogP": 2.513420000000001,
"Molecular Weight": 289.31,
"QED": 0.9429302550456115
} | C15H16FN3O2 | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2cc(F)ccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2cc(F)ccc21', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']]] |
O=c1ccc(Cl)nn1-c1ccccc1 | {
"ESOL (logS)": -2.8512354,
"LogP": 1.8859,
"Molecular Weight": 206.63200000000003,
"QED": 0.7143392898211374
} | C10H7ClN2O | ['[9*]n1nc(Cl)ccc1=O', '[16*]c1ccccc1'] | [['[9*]n1nc(Cl)ccc1=O', '[16*]c1ccccc1', ['9', '16']]] |
C[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCCCC(=O)NO)cc3)cc12)c1ccccc1 | {
"ESOL (logS)": -12.399317600000003,
"LogP": 4.852500000000004,
"Molecular Weight": 445.5230000000001,
"QED": 0.1576636130134625
} | C25H27N5O3 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2[nH]1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCCC(=O)NO', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCCC(=O)NO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2[nH]1', ['5', '14']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc2c([14*])ncnc2[nH]1', '[16*]c1ccc([16*])cc1', ['1... |
Cc1cc(C)c(C(=O)N2CCC[C@@H](CNC(=O)c3ccccc3)C2)c(C)c1 | {
"ESOL (logS)": -7.315089600000002,
"LogP": 3.8940600000000023,
"Molecular Weight": 364.4890000000001,
"QED": 0.8945835251094414
} | C23H28N2O2 | ['[16*]c1c(C)cc(C)cc1C', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['8', '15']]] |
Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1Cl | {
"ESOL (logS)": -5.2615929999999995,
"LogP": 1.2632,
"Molecular Weight": 353.8349999999999,
"QED": 0.6575707912101888
} | C14H16ClN5O2S | ['[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1ccccc1Cl', ['14', '16']]] |
Cc1cccc(CNS(=O)(=O)c2ccc(CC(C)C)cc2)n1 | {
"ESOL (logS)": -7.922563000000002,
"LogP": 3.067020000000002,
"Molecular Weight": 318.44200000000006,
"QED": 0.8902488050416577
} | C17H22N2O2S | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]CC(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']], ['[8*]CC(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)c1cccc(NC(=O)NCc2nc(-c3ccco3)n[nH]2)c1 | {
"ESOL (logS)": -6.660103600000001,
"LogP": 2.5890000000000004,
"Molecular Weight": 325.328,
"QED": 0.6240245126980505
} | C16H15N5O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1'] | [['[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*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[14*... |
CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OC(=O)OCc3ccccc3)cc2)NC(=O)OCc2ccccc2)CC1 | {
"ESOL (logS)": -13.086703800000004,
"LogP": 5.319000000000005,
"Molecular Weight": 617.6990000000001,
"QED": 0.19451125754867604
} | C34H39N3O8 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N... |
N#Cc1ccc(NC(=O)[C@](O)(Cc2ccc(F)cc2)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F | {
"ESOL (logS)": -10.481827800000003,
"LogP": 4.241480000000003,
"Molecular Weight": 524.4670000000002,
"QED": 0.35527283194662107
} | C24H17F5N2O4S | ['[16*]c1ccc(C#N)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)[C@](O)(C[8*])CS(=O)(=O)c1ccc(F)cc1', '[16*]c1ccc(F)cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)[C@](O)(C[8*])CS(=O)(=O)c1ccc(F)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c([16*])c1', ['5', '16']], ['[1*]C(=O)[C@](O)(C[8*])CS(=O)(=O)c1ccc(F)cc1', '[16*]c1ccc(F)cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']]] |
Cc1cc2c(c(C(O)c3cccs3)c1)NC(=O)CC2 | {
"ESOL (logS)": -4.589253000000001,
"LogP": 3.022920000000001,
"Molecular Weight": 273.3570000000001,
"QED": 0.8833160659629362
} | C15H15NO2S | ['[16*]c1cc(C)cc2c1NC(=O)CC2', '[8*]C([8*])O', '[14*]c1cccs1'] | [['[8*]C([8*])O', '[14*]c1cccs1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1cc(C)cc2c1NC(=O)CC2', ['8', '16']]] |
O=C(NCC1CC1)Nc1cccn(Cc2ccccc2)c1=O | {
"ESOL (logS)": -6.583322600000001,
"LogP": 2.4281000000000006,
"Molecular Weight": 297.35800000000006,
"QED": 0.8900218316239578
} | C17H19N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N[5*]', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[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[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cccc([16*])c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C)c(N2CCn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 | {
"ESOL (logS)": -2.7991982,
"LogP": 1.1918399999999998,
"Molecular Weight": 311.345,
"QED": 0.7323075689716757
} | C16H17N5O2 | ['[16*]c1cc(C)ccc1C', '[5*]N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C'] | [['[5*]N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C', '[16*]c1cc(C)ccc1C', ['5', '16']]] |
Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCNCC4)CC3)cc12 | {
"ESOL (logS)": -7.366031400000004,
"LogP": 3.8576200000000025,
"Molecular Weight": 429.63400000000036,
"QED": 0.7747979614751703
} | C23H35N5OS | ['[9*]n1nc(C)c2cc([14*])sc21', '[15*]C1CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[5*]N1CCNCC1', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', ['6', '14']], ['[9*]n1nc(C)c2cc([14*])sc21', '[15*]C1CCCCC1', ['9', '15']]] |
CCC(=O)N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1 | {
"ESOL (logS)": -4.976186400000003,
"LogP": 2.937120000000002,
"Molecular Weight": 344.48400000000026,
"QED": 0.840383180236972
} | C18H24N4OS | ['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', '[14*]c1nc(C)nc2sc3c(c12)CCCC3'] | [['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)nc2sc3c(c12)CCCC3', ['5', '14']]] |
COc1ccc(C(C(C)=O)C2C(=O)C(=O)C2NCCC(C)(C)C)cc1 | {
"ESOL (logS)": -8.359747800000001,
"LogP": 2.5302000000000007,
"Molecular Weight": 345.43900000000014,
"QED": 0.7689747988198022
} | C20H27NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C([8*])C(C)=O', '[15*]C1C(=O)C(=O)C1[15*]', '[5*]N[5*]', '[4*]CCC(C)(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1C(=O)C(=O)C1[15*]', ['5', '15']], ['[8*]C([8*])C(C)=O', '[15*]C1C(=O)C(=O)C1[15*]', ['8', '15']], ['[8*]C([8*])C(C)=O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(C[C@H](NCc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1 | {
"ESOL (logS)": -11.967105600000004,
"LogP": 4.531800000000003,
"Molecular Weight": 625.8180000000004,
"QED": 0.3414603119762894
} | C36H47N7O3 | ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', '[10*]N1Cc2ccccc2NC1=O'] | [['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1... |
COc1ccc(NCc2ccsc2)c(OC)c1 | {
"ESOL (logS)": -6.883639000000001,
"LogP": 3.3774000000000015,
"Molecular Weight": 249.335,
"QED": 0.8808485757702125
} | C13H15NO2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=c1cc(NCCOc2ccc3c(c2)CCC3)nc2ccccn12 | {
"ESOL (logS)": -6.821239000000001,
"LogP": 2.674100000000001,
"Molecular Weight": 321.38,
"QED": 0.7341844467870037
} | C19H19N3O2 | ['[14*]c1cc(=O)n2ccccc2n1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(=O)n2ccccc2n1', ['5', '14']]] |
COc1coc(C(=O)Nc2cccc(C)c2)cc1=O | {
"ESOL (logS)": -4.7291638,
"LogP": 2.2091200000000004,
"Molecular Weight": 259.261,
"QED": 0.9170994688731114
} | C14H13NO4 | ['[3*]OC', '[14*]c1cc(=O)c([16*])co1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc(=O)c([16*])co1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])co1', ['6', '14']]] |
CCCCCCOc1ccccc1/C=C/C(=O)c1ccc(O)cc1O | {
"ESOL (logS)": -11.334987800000004,
"LogP": 4.953000000000005,
"Molecular Weight": 340.41900000000004,
"QED": 0.3848132302982372
} | C21H24O4 | ['[4*]CCCCCC', '[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', '[6*]C(=O)C=[7*]', '[16*]c1ccc(O)cc1O'] | [['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(O)cc1O', ['6', '16']], ['[7*]=Cc1ccccc1[16*]', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CCC(CC)NC(=O)C1CC(=O)N(c2cccc3ccccc23)C1 | {
"ESOL (logS)": -7.5568538000000025,
"LogP": 3.4975000000000023,
"Molecular Weight": 324.42400000000004,
"QED": 0.9149498669294791
} | C20H24N2O2 | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cccc2ccccc12', ['10', '16']]] |
CNC(=O)CN(C)C(=O)CCc1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.7118638,
"LogP": 1.1018000000000001,
"Molecular Weight": 270.279,
"QED": 0.8707842887071184
} | C13H16F2N2O2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CC(=O)N1CCN(CCC(=O)N[C@H]2C(=O)CC[C@@]3(C)c4cc(C)ccc4O[C@@H]23)CC1.Cl | {
"ESOL (logS)": -6.351444400000002,
"LogP": 1.8374200000000003,
"Molecular Weight": 449.9790000000002,
"QED": 0.7583363844678488
} | C23H32ClN3O4 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*][C@H]1C(=O)CC[C@@]2(C)c3cc(C)ccc3O[C@@H]12', 'Cl'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1C(=O)CC[C@@]2(C)c3cc(C)ccc3O[C@@H]12', ['5', '15']]] |
Cc1cc(C)c(NC(=O)CS(=O)(=O)Cc2ccc(OC(F)F)cc2)c(C)c1 | {
"ESOL (logS)": -9.527205400000001,
"LogP": 3.766760000000003,
"Molecular Weight": 397.44300000000004,
"QED": 0.7720522531883149
} | C19H21F2NO4S | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C(=O)CS(=O)(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C(=O)CS(=O)(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(N)=O)C(C)C | {
"ESOL (logS)": -22.3281334,
"LogP": -1.389599999999999,
"Molecular Weight": 877.997,
"QED": 0.04908429561238015
} | C43H59N9O11 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccccc1', '[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*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[... |
CCn1ncc2[nH]c(-c3ccc(-c4ccco4)cc3)nc21 | {
"ESOL (logS)": -5.790522000000001,
"LogP": 3.7063000000000024,
"Molecular Weight": 278.315,
"QED": 0.6211898052465318
} | C16H14N4O | ['[8*]CC', '[9*]n1ncc2[nH]c([14*])nc21', '[16*]c1ccc([16*])cc1', '[14*]c1ccco1'] | [['[8*]CC', '[9*]n1ncc2[nH]c([14*])nc21', ['8', '9']], ['[9*]n1ncc2[nH]c([14*])nc21', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1ccco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCN(C(=O)C(C)C)c1c(N)n(CCC)c(=O)[nH]c1=O | {
"ESOL (logS)": -7.312744599999999,
"LogP": 1.3179000000000003,
"Molecular Weight": 310.39799999999997,
"QED": 0.7926258900443067
} | C15H26N4O3 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C(=O)C(C)C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]CCC'] | [['[1*]C(=O)C(C)C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]CCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']]] |
Cc1nc(CN2CCC(O)C2Cc2cnn(C)c2)cs1 | {
"ESOL (logS)": -5.0095692000000005,
"LogP": 1.36292,
"Molecular Weight": 292.408,
"QED": 0.924376039813819
} | C14H20N4OS | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCC(O)C1[13*]', '[8*]C[8*]', '[16*]c1cnn(C)c1'] | [['[4*]C[8*]', '[5*]N1CCC(O)C1[13*]', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCC(O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
O=C(Cc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -5.563894800000001,
"LogP": 2.431400000000002,
"Molecular Weight": 273.24399999999997,
"QED": 0.3853767927178979
} | C14H11NO5 | ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', '[16*]c1cc(O)c(O)c([N+](=O)[O-])c1'] | [['[6*]C(=O)C[8*]', '[16*]c1cc(O)c(O)c([N+](=O)[O-])c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(O)c1cccc(NC(=O)c2[nH]c(C34CCC(CC3)CC4)nc2COC23CC4CC(CC(C4)C2)C3)c1 | {
"ESOL (logS)": -11.503048600000007,
"LogP": 6.067400000000006,
"Molecular Weight": 503.6430000000005,
"QED": 0.42553230187108426
} | C30H37N3O4 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])[nH]1', '[15*]C12CCC(CC1)CC2', '[4*]C[8*]', '[3*]O[3*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['3', '15']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])[nH]1', ['6', '14']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[... |
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