smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C#CCCOC(=O)C(C)NC(=O)C1CCCCC1 | {
"ESOL (logS)": -5.8660982,
"LogP": 1.6378999999999997,
"Molecular Weight": 251.3259999999999,
"QED": 0.45890403960695797
} | C14H21NO3 | ['[4*]CCC#C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC#C', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
COC(=O)C(C)CN(C)S(=O)(=O)c1cccc(C)c1 | {
"ESOL (logS)": -5.9427736,
"LogP": 1.4246199999999998,
"Molecular Weight": 285.36500000000007,
"QED": 0.7676473632871426
} | C13H19NO4S | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc(C)c1'] | [['[1*]C(=O)C(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc(C)c1', ['5', '12']]] |
Cc1cc(C(=O)NCCCn2ccc3ccccc32)ccc1[N+](=O)[O-] | {
"ESOL (logS)": -8.358902400000002,
"LogP": 3.6780200000000027,
"Molecular Weight": 337.3790000000001,
"QED": 0.4233304929977837
} | C19H19N3O3 | ['[16*]c1ccc([N+](=O)[O-])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])c(C)c1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1ccc2ccccc21', ['8', '9']]] |
O=C(COc1ccc(Br)cc1)OCCN1CCOCC1 | {
"ESOL (logS)": -7.157150000000001,
"LogP": 1.7032999999999998,
"Molecular Weight": 344.2050000000002,
"QED": 0.7355686335485487
} | C14H18BrNO4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
CC(=O)c1cccc(/C(C)=N/NC(=S)Nc2ccccc2)n1 | {
"ESOL (logS)": -6.2275916,
"LogP": 2.9948000000000006,
"Molecular Weight": 312.398,
"QED": 0.3930939289102228
} | C16H16N4OS | ['[6*]C(C)=O', '[5*]NC(=S)N/N=C(\\C)c1cccc([14*])n1', '[16*]c1ccccc1'] | [['[5*]NC(=S)N/N=C(\\C)c1cccc([14*])n1', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(C)=O', '[5*]NC(=S)N/N=C(\\C)c1cccc([14*])n1', ['6', '14']]] |
Cc1ccc(-c2ncco2)cc1NC(=O)c1cc(C(N)=O)cn1C | {
"ESOL (logS)": -5.8229316,
"LogP": 2.33972,
"Molecular Weight": 324.3400000000001,
"QED": 0.7684036710233579
} | C17H16N4O3 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cn1C', ['6', '16']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
c1coc(-c2cc(CSc3nnnn3CC3CCCO3)no2)c1 | {
"ESOL (logS)": -7.260124599999999,
"LogP": 2.3923999999999994,
"Molecular Weight": 333.3730000000001,
"QED": 0.6349641113721822
} | C14H15N5O3S | ['[14*]c1ccco1', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']], ['[14*]c1ccco1', '[14*]c1cc([14*])on1', ['14', '14']]] |
Cc1ccccc1OC1CCCCC1NC(=O)NCc1ncn(C)n1 | {
"ESOL (logS)": -6.6644118,
"LogP": 2.31292,
"Molecular Weight": 343.43100000000004,
"QED": 0.8728538403448062
} | C18H25N5O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCCC1[15*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]... |
COc1cc(C(=O)Nc2cc(-c3ccccc3)[nH]n2)cc(OC)c1OC | {
"ESOL (logS)": -8.1224676,
"LogP": 3.354800000000001,
"Molecular Weight": 353.37800000000016,
"QED": 0.7096974980602113
} | C19H19N3O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16... |
O=C(Cn1c(=O)oc2ccccc21)NCc1cccnc1-n1ccnc1 | {
"ESOL (logS)": -6.117678,
"LogP": 1.4916,
"Molecular Weight": 349.35,
"QED": 0.5889627873416171
} | C18H15N5O3 | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[9*]n1ccnc1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
CCN(CC)C(=O)Oc1ccc([N+](=O)[O-])c(C)c1 | {
"ESOL (logS)": -5.8286806,
"LogP": 2.7438200000000013,
"Molecular Weight": 252.26999999999998,
"QED": 0.6097046854308628
} | C12H16N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])c(C)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])c(C)c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']]] |
COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1OC | {
"ESOL (logS)": -11.998920400000005,
"LogP": 5.345700000000005,
"Molecular Weight": 439.5370000000002,
"QED": 0.35805205212577274
} | C23H25N3O4S | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C/C(C)=N/Nc1nc([14*])cs1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C/C(C)=N/Nc1nc([14*])cs1', ['7', '7']], ['[7*]=C/C(C)=... |
CC1(C)CCCC(C)(C)N1CCCCCCCCCN1C(C)(C)CCCC1(C)C | {
"ESOL (logS)": -14.545885600000009,
"LogP": 7.80330000000001,
"Molecular Weight": 406.7430000000002,
"QED": 0.34132151390269844
} | C27H54N2 | ['[5*]N1C(C)(C)CCCC1(C)C', '[4*]CCCCCCCCC[4*]', '[5*]N1C(C)(C)CCCC1(C)C'] | [['[4*]CCCCCCCCC[4*]', '[5*]N1C(C)(C)CCCC1(C)C', ['4', '5']], ['[4*]CCCCCCCCC[4*]', '[5*]N1C(C)(C)CCCC1(C)C', ['4', '5']]] |
O=C(NCCN1CCOCC1)c1ccc2sncc2c1 | {
"ESOL (logS)": -5.0662602,
"LogP": 1.3583000000000003,
"Molecular Weight": 291.37600000000003,
"QED": 0.9238999190678151
} | C14H17N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccc2sncc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2sncc2c1', ['6', '16']]] |
Cc1csc(NC(=O)c2cc(S(N)(=O)=O)ccc2C)n1 | {
"ESOL (logS)": -4.574178799999999,
"LogP": 1.65964,
"Molecular Weight": 311.38800000000003,
"QED": 0.8994554144244524
} | C12H13N3O3S2 | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1C', ['6', '16']]] |
CSc1ccccc1-c1nnc(NC(=O)c2ccco2)o1 | {
"ESOL (logS)": -6.287621400000001,
"LogP": 3.3038000000000016,
"Molecular Weight": 301.327,
"QED": 0.7445517072454181
} | C14H11N3O3S | ['[11*]SC', '[16*]c1ccccc1[16*]', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1cccc(CC(=O)N(CCC#N)C(C)C)c1 | {
"ESOL (logS)": -7.200768799999999,
"LogP": 2.3883800000000006,
"Molecular Weight": 260.33699999999993,
"QED": 0.7887941205639859
} | C15H20N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(CC(C)C)on1 | {
"ESOL (logS)": -8.780121800000002,
"LogP": 4.126140000000002,
"Molecular Weight": 370.42800000000017,
"QED": 0.7081352945268944
} | C20H23FN4O2 | ['[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]CC(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
NC(=O)c1cccc2c(NC(CCO)c3cccc(NC(O)c4cc(C5CC5)n[nH]4)c3)ncnc12 | {
"ESOL (logS)": -11.121643400000002,
"LogP": 2.9678000000000004,
"Molecular Weight": 473.53700000000015,
"QED": 0.19153987672539483
} | C25H27N7O3 | ['[6*]C(N)=O', '[14*]c1ncnc2c([16*])cccc12', '[5*]N[5*]', '[4*]C([8*])CCO', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C([8*])O', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[4*]C([8*])CCO', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncnc2c([16*])cccc12', ['6', '16']], ['[4*]C([8*])O', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[4*... |
COc1ccc(OC)c(C2NC(=O)NC(C)=C2C(C)C)c1 | {
"ESOL (logS)": -6.152501600000002,
"LogP": 2.987700000000002,
"Molecular Weight": 290.36300000000006,
"QED": 0.8958996427486329
} | C16H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[13*]C1NC(=O)NC(C)=C1C(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[13*]C1NC(=O)NC(C)=C1C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
CN1C(=O)Cc2cc(CC(=O)N3CCC(=O)CC3)ccc21 | {
"ESOL (logS)": -3.4891371999999996,
"LogP": 0.9394999999999998,
"Molecular Weight": 286.33099999999996,
"QED": 0.8127450675900145
} | C16H18N2O3 | ['[16*]c1ccc2c(c1)CC(=O)N2C', '[1*]C(=O)C[8*]', '[5*]N1CCC(=O)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(=O)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CC(=O)N2C', ['8', '16']]] |
CCC(c1ccccc1)c1cccnc1 | {
"ESOL (logS)": -5.499947200000001,
"LogP": 3.6235000000000017,
"Molecular Weight": 197.28099999999998,
"QED": 0.7319066979546526
} | C14H15N | ['[8*]C([8*])CC', '[16*]c1ccccc1', '[16*]c1cccnc1'] | [['[8*]C([8*])CC', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])CC', '[16*]c1cccnc1', ['8', '16']]] |
OCCCNc1nccc(NCCCCNc2ccnc3cc(Cl)ccc23)n1 | {
"ESOL (logS)": -12.118987800000001,
"LogP": 3.7767000000000017,
"Molecular Weight": 400.9140000000001,
"QED": 0.36367221766043223
} | C20H25ClN6O | ['[4*]CCCO', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']]] |
Cc1cc(Oc2nccc3occc23)ccc1-c1cncc2ncnn12 | {
"ESOL (logS)": -6.267673800000002,
"LogP": 4.033220000000003,
"Molecular Weight": 343.34600000000006,
"QED": 0.4919632690672887
} | C19H13N5O2 | ['[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[14*]c1nccc2occc12', '[14*]c1cncc2ncnn12'] | [['[3*]O[3*]', '[14*]c1nccc2occc12', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[14*]c1cncc2ncnn12', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
C#Cc1cccc(Nc2nc(N)nc3[nH]c(Cc4ccc(Cl)cc4Cl)cc23)c1 | {
"ESOL (logS)": -8.121848400000001,
"LogP": 5.162600000000002,
"Molecular Weight": 408.2920000000001,
"QED": 0.4076312395728856
} | C21H15Cl2N5 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[14*]c1cc2c([14*])nc(N)nc2[nH]1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[5*]N[5*]', '[14*]c1cc2c([14*])nc(N)nc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[8*]C[8*]', '[14*]c1cc2c([14*])nc(N)nc2[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
C=CCOc1cc2c(cc1O)C=C(C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]1O)C2 | {
"ESOL (logS)": -4.703531600000001,
"LogP": -0.7809000000000001,
"Molecular Weight": 405.40300000000013,
"QED": 0.4024404972308426
} | C20H23NO8 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C(=O)C1=Cc2cc(O)c([16*])cc2C1', '[5*]N[5*]', '[15*][C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1O'] | [['[1*]C(=O)C1=Cc2cc(O)c([16*])cc2C1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=Cc2cc(O)c([16*])cc2C1', ['3', '16']], ['[5*]N[5*]', '[15*][C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1O', ['5', '15']]] |
COC(=O)c1cn(-c2ccc(F)cc2)c2c1C(=O)C(C)=C(C)C2=O | {
"ESOL (logS)": -4.983920200000002,
"LogP": 3.118400000000002,
"Molecular Weight": 327.3110000000001,
"QED": 0.7950517243511944
} | C18H14FNO4 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cc([16*])c2c1C(=O)C(C)=C(C)C2=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2c1C(=O)C(C)=C(C)C2=O', ['6', '16']], ['[9*]n1cc([16*])c2c1C(=O)C(C)=C(C)C2=O', '[16*]c1ccc(F)cc1', ['9', '16']]] |
O=C(Nc1ccc(Cl)cc1)C1CN(c2ccccc2)C(=O)C1=O | {
"ESOL (logS)": -5.415959000000001,
"LogP": 2.5106,
"Molecular Weight": 328.7550000000001,
"QED": 0.6951393658497087
} | C17H13ClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[10*]N1CC([15*])C(=O)C1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])C(=O)C1=O', ['6', '15']], ['[10*]N1CC([15*])C(=O)C1=O', '[16*]c1ccccc1', ['10', '16']]] |
Nc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1 | {
"ESOL (logS)": -7.406574,
"LogP": 2.5064,
"Molecular Weight": 345.41,
"QED": 0.5214990033069965
} | C19H19N7 | ['[16*]c1ccc(N)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[9*]n1nnc2c([14*])ncnc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nnc2c([14*])ncnc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1nnc2c([14*])ncnc21', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc(N)cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)OCCC(=O)Nc1ccc(Br)cn1 | {
"ESOL (logS)": -6.692924400000001,
"LogP": 2.5977000000000006,
"Molecular Weight": 287.157,
"QED": 0.905252978078091
} | C11H15BrN2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1ccc(Br)cn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']]] |
O=C(CCNC(=O)c1ccco1)Nc1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -6.511793000000001,
"LogP": 2.1995000000000005,
"Molecular Weight": 330.34000000000015,
"QED": 0.8770297214518123
} | C17H18N2O5 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CCc1noc(C)c1C(=O)N(CC)CC(=O)N(C)C | {
"ESOL (logS)": -5.6237433999999995,
"LogP": 1.09572,
"Molecular Weight": 267.32899999999995,
"QED": 0.8008060332310953
} | C13H21N3O3 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']]] |
CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H](CNC(=O)CCNC(=O)Cc3ccccc3)[C@H]2O1.[Na+] | {
"ESOL (logS)": -5.9380980000000045,
"LogP": -3.3220999999999936,
"Molecular Weight": 451.45500000000015,
"QED": 0.3145771025873076
} | C22H26N3NaO6 | ['[15*][C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)O[C@H]12', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[Na+]'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*][C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)O[C@H]12', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)c1 | {
"ESOL (logS)": -7.067408,
"LogP": 0.8681400000000014,
"Molecular Weight": 446.5290000000001,
"QED": 0.6360318545940231
} | C21H26N4O5S | ['[12*]S(=O)(=O)c1cc(C)ccc1C', '[5*]N1CCCOC1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCOC1[13*]', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCCOC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1cccc... |
CN1CCN(CCNC(=O)Nc2nccnc2OCc2ccccc2)CC1 | {
"ESOL (logS)": -7.6862683999999994,
"LogP": 1.424499999999999,
"Molecular Weight": 370.45700000000016,
"QED": 0.7671818750384168
} | C19H26N6O2 | ['[5*]N1CCN(C)CC1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nccnc1[14*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[4*]CC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccnc1[14*]', ['5', '14']], ['[... |
CCNC(=O)c1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1 | {
"ESOL (logS)": -8.1634092,
"LogP": 3.475800000000002,
"Molecular Weight": 326.396,
"QED": 0.8538530914502911
} | C19H22N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '1... |
COc1ccc2[nH]c(CNS(=O)(=O)NCc3ccccc3)cc2c1 | {
"ESOL (logS)": -8.2150698,
"LogP": 2.3007,
"Molecular Weight": 345.42400000000004,
"QED": 0.6143225484373284
} | C17H19N3O3S | ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', '[4*]C[8*]', '[5*]NS(=O)(=O)N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(/C=C/c2cc(/C=C/C(=O)O)cc(OC)c2O)ccc1O | {
"ESOL (logS)": -8.005967400000001,
"LogP": 3.3832000000000018,
"Molecular Weight": 342.34700000000004,
"QED": 0.5500129421234459
} | C19H18O6 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=Cc1cc([16*])c(O)c(C=[7*])c1', '[7*]=CC(=O)O', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c(C=[7*])c1', ['3', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[7*]=Cc1cc([16*])c(O)c(C=[7*])c1', ['7', '7']], ['[7*]=Cc1cc([16*])c(O)c(C=[7*])c1', '[7*]=CC(=O)O', ['7', '7']]] |
COc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)cc1 | {
"ESOL (logS)": -13.225435200000005,
"LogP": 4.211700000000004,
"Molecular Weight": 492.5910000000003,
"QED": 0.40484238163019143
} | C29H33FN2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)CC[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6... |
Cc1nn(C)c(C)c1CN1CCN(C(=O)c2cccnc2)CC1 | {
"ESOL (logS)": -4.548773199999999,
"LogP": 1.3899399999999997,
"Molecular Weight": 313.40500000000003,
"QED": 0.8591556836045893
} | C17H23N5O | ['[16*]c1c(C)nn(C)c1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
O=C(CN1CCOc2ccccc21)NCc1cccs1 | {
"ESOL (logS)": -5.6837854000000005,
"LogP": 2.2633,
"Molecular Weight": 288.372,
"QED": 0.9380778513574477
} | C15H16N2O2S | ['[1*]C(=O)C[4*]', '[5*]N1CCOc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOc2ccccc21', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(CSc1ccc(F)cc1F)NCc1ccccc1 | {
"ESOL (logS)": -7.285874600000001,
"LogP": 3.3733000000000013,
"Molecular Weight": 293.33799999999997,
"QED": 0.8563672672446799
} | C15H13F2NOS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(F)cc1F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1F', ['11', '16']]] |
COCC(C)C(=O)Nc1ccn(-c2ncccc2Cl)n1 | {
"ESOL (logS)": -6.3206714,
"LogP": 2.1417,
"Molecular Weight": 294.742,
"QED": 0.9171133514961751
} | C13H15ClN4O2 | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C(C)C[4*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
CC(C)(C)CCNC(=O)C1CCN(S(N)(=O)=O)CC1 | {
"ESOL (logS)": -4.562994400000001,
"LogP": 0.45430000000000115,
"Molecular Weight": 291.4170000000001,
"QED": 0.7875593681187747
} | C12H25N3O3S | ['[4*]CCC(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCN(S(N)(=O)=O)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCN(S(N)(=O)=O)CC1', ['6', '15']]] |
O=C1NC2=C(C(=O)OCC2)C(c2cccc(O)c2)N1 | {
"ESOL (logS)": -2.3282167999999994,
"LogP": 0.9470999999999998,
"Molecular Weight": 260.24899999999997,
"QED": 0.6558474724903355
} | C13H12N2O4 | ['[13*]C1NC(=O)NC2=C1C(=O)OCC2', '[16*]c1cccc(O)c1'] | [['[13*]C1NC(=O)NC2=C1C(=O)OCC2', '[16*]c1cccc(O)c1', ['13', '16']]] |
O=C(c1cccs1)N(Cc1ccco1)Cc1cc2ccccc2nc1O | {
"ESOL (logS)": -8.199066200000003,
"LogP": 4.4375000000000036,
"Molecular Weight": 364.42600000000004,
"QED": 0.5685354454595432
} | C20H16N2O3S | ['[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[16*]c1cc2ccccc2nc1O'] | [['[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', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc2ccccc2nc1O', ['8', '16']]] |
C[C@H]1CN(Cc2c[nH+]cn2C2CC2)C[C@@H](C)[NH2+]1 | {
"ESOL (logS)": -3.1971036000000006,
"LogP": -0.2068999999999982,
"Molecular Weight": 236.36299999999994,
"QED": 0.7750100623903661
} | C13H24N4+2 | ['[5*]N1C[C@@H](C)[NH2+][C@@H](C)C1', '[4*]C[8*]', '[9*]n1c[nH+]cc1[14*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1C[C@@H](C)[NH2+][C@@H](C)C1', ['4', '5']], ['[4*]C[8*]', '[9*]n1c[nH+]cc1[14*]', ['8', '14']], ['[9*]n1c[nH+]cc1[14*]', '[15*]C1CC1', ['9', '15']]] |
O=C1c2cc(Cl)c(Cl)cc2C2(c3ccccc3)SCCN12 | {
"ESOL (logS)": -5.302879600000003,
"LogP": 4.397100000000004,
"Molecular Weight": 336.2430000000001,
"QED": 0.7694254094535885
} | C16H11Cl2NOS | ['[13*]C12SCCN1C(=O)c1cc(Cl)c(Cl)cc12', '[16*]c1ccccc1'] | [['[13*]C12SCCN1C(=O)c1cc(Cl)c(Cl)cc12', '[16*]c1ccccc1', ['13', '16']]] |
CN(CC(C)(C)C[NH3+])C(=O)c1ccc[nH]1 | {
"ESOL (logS)": -4.1293902000000005,
"LogP": 0.35480000000000084,
"Molecular Weight": 210.30100000000002,
"QED": 0.7399600243599551
} | C11H20N3O+ | ['[5*]N([5*])C', '[4*]CC(C)(C)C[NH3+]', '[1*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(C)(C)C[NH3+]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']]] |
N#Cc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1 | {
"ESOL (logS)": -4.6141673999999995,
"LogP": 3.0321800000000003,
"Molecular Weight": 308.36999999999995,
"QED": 0.7591112275817372
} | C15H12N6S | ['[14*]c1cccc(C#N)n1', '[5*]N[5*]', '[14*]c1nc2c(s1)CCCc1n[nH]cc1-2'] | [['[5*]N[5*]', '[14*]c1cccc(C#N)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCCc1n[nH]cc1-2', ['5', '14']]] |
COc1ccccc1NC(=O)COc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 | {
"ESOL (logS)": -8.171954600000003,
"LogP": 2.6672800000000008,
"Molecular Weight": 452.51100000000037,
"QED": 0.7131650740992457
} | C24H28N4O5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1nc([14*])c2c(c1C#N)CC(C)(C)OC2', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c2c(c1C#N)CC(C)(C)OC2', ['3', '14']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c2c(c1C#N)CC(C)(C)OC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5',... |
CCNC(=O)CCSc1nc2ccc(N)cc2o1 | {
"ESOL (logS)": -6.000924599999999,
"LogP": 2.0282999999999998,
"Molecular Weight": 265.338,
"QED": 0.638301451654023
} | C12H15N3O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1nc2ccc(N)cc2o1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccc(N)cc2o1', ['11', '14']]] |
CNC(=O)C1(NC(=O)c2ccc(C)nc2)CCCCC1 | {
"ESOL (logS)": -4.425476,
"LogP": 1.5687199999999992,
"Molecular Weight": 275.35200000000003,
"QED": 0.8792748210702195
} | C15H21N3O2 | ['[5*]NC', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)nc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']]] |
Cc1cc2nc(C)c(CCC(=O)NC[C@@H](c3ccccc3)N3CCOCC3)c(C)n2n1 | {
"ESOL (logS)": -8.921000800000002,
"LogP": 2.776860000000001,
"Molecular Weight": 421.54500000000024,
"QED": 0.6352037983057958
} | C24H31N5O2 | ['[16*]c1c(C)nc2cc(C)nn2c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[C@H]([4*])[8*]', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2cc(C)nn2c1C', ['8', '16']], ['[4*]C[C@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1Br | {
"ESOL (logS)": -1.962094,
"LogP": -1.0602,
"Molecular Weight": 307.1,
"QED": 0.6458903815058056
} | C9H11BrN2O5 | ['[9*]n1cc(Br)c(=O)[nH]c1=O', '[13*][C@@H]1O[C@@H]([13*])C[C@@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@@H]([13*])C[C@@H]1O', ['8', '13']], ['[9*]n1cc(Br)c(=O)[nH]c1=O', '[13*][C@@H]1O[C@@H]([13*])C[C@@H]1O', ['9', '13']]] |
O=C(CCCC(O)c1ccc2c(c1)CCC2)NC1CC1 | {
"ESOL (logS)": -7.3852192,
"LogP": 2.6576000000000013,
"Molecular Weight": 273.37600000000003,
"QED": 0.8368772036195568
} | C17H23NO2 | ['[1*]C(=O)CCCC([8*])O', '[16*]c1ccc2c(c1)CCC2', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CCCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)CCCC([8*])O', '[16*]c1ccc2c(c1)CCC2', ['8', '16']]] |
CC1CCCCN1C(=O)COC(=O)c1ccc(Cl)cc1O | {
"ESOL (logS)": -5.303085,
"LogP": 2.603400000000001,
"Molecular Weight": 311.765,
"QED": 0.8713579351048235
} | C15H18ClNO4 | ['[5*]N1CCCCC1C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O', ['6', '16']]] |
CC[C@H](C)CC(=O)C(OC)OC | {
"ESOL (logS)": -6.176965999999999,
"LogP": 1.6105999999999998,
"Molecular Weight": 174.23999999999998,
"QED": 0.5737820664251003
} | C9H18O3 | ['[4*]C([4*])C(=O)C[C@@H](C)CC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[4*]C([4*])C(=O)C[C@@H](C)CC', ['3', '4']], ['[3*]OC', '[4*]C([4*])C(=O)C[C@@H](C)CC', ['3', '4']]] |
COc1ccccc1C(C)NC(=O)COc1ccccc1C#N | {
"ESOL (logS)": -7.652729,
"LogP": 2.823080000000001,
"Molecular Weight": 310.353,
"QED": 0.8903008814999304
} | C18H18N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOC(=O)C1(CC/C(C)=N\NC(N)=O)CC(C)OC1=O | {
"ESOL (logS)": -6.0461184,
"LogP": 0.6957000000000004,
"Molecular Weight": 299.32700000000006,
"QED": 0.32348904234355286
} | C13H21N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CC(C)OC1=O', '[8*]CC/C(C)=N\\NC(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1([15*])CC(C)OC1=O', ['6', '15']], ['[8*]CC/C(C)=N\\NC(N)=O', '[15*]C1([15*])CC(C)OC1=O', ['8', '15']]] |
Oc1ncc(C=C(F)F)c(O)n1 | {
"ESOL (logS)": -1.9723331999999996,
"LogP": 1.1251999999999995,
"Molecular Weight": 174.106,
"QED": 0.669094327526043
} | C6H4F2N2O2 | ['Oc1ncc(C=C(F)F)c(O)n1'] | [] |
CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)C1CC=CC1 | {
"ESOL (logS)": -6.1078458000000015,
"LogP": 2.7529000000000012,
"Molecular Weight": 296.3740000000001,
"QED": 0.8151899678249266
} | C17H20N4O | ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCCCCCCCOc1ccc(C(=O)Nc2c(C)cc(C)c3c2OC(C)(C)C3)cc1 | {
"ESOL (logS)": -14.017681600000007,
"LogP": 7.008540000000007,
"Molecular Weight": 423.59700000000026,
"QED": 0.41816825302216937
} | C27H37NO3 | ['[4*]CCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cc(C)c2c1OC(C)(C)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)c2c1OC(C)(C)C2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)Oc1ccc(F)cc1)c1ccccc1 | {
"ESOL (logS)": -12.247856400000005,
"LogP": 7.109600000000007,
"Molecular Weight": 496.58200000000016,
"QED": 0.28651021185361675
} | C31H29FN2O3 | ['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1', '[15*][C@H]1C[C@@]1([15*])C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[1*]C(=O)[C@@H]([8*])C', '[15*]... |
Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)CCC3)cc1 | {
"ESOL (logS)": -6.402965800000002,
"LogP": 2.8961200000000016,
"Molecular Weight": 329.4210000000001,
"QED": 0.9379232695241908
} | C18H19NO3S | ['[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']]] |
C1CCc2nnnn2CC1 | {
"ESOL (logS)": -0.6843638,
"LogP": 0.39949999999999997,
"Molecular Weight": 138.174,
"QED": 0.5208601121409658
} | C6H10N4 | ['C1CCc2nnnn2CC1'] | [] |
CC(C)C(C)n1nccc1NC(=O)Cc1nc(-c2ccncc2)n[nH]1 | {
"ESOL (logS)": -7.406980599999999,
"LogP": 2.4614000000000003,
"Molecular Weight": 339.40299999999996,
"QED": 0.7181501533259088
} | C17H21N7O | ['[8*]C(C)C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1n[nH]c(SCC(=O)N2CCOCC2)c1[N+](=O)[O-] | {
"ESOL (logS)": -4.4767892,
"LogP": 0.5772199999999998,
"Molecular Weight": 286.313,
"QED": 0.4932456416416838
} | C10H14N4O4S | ['[14*]c1[nH]nc(C)c1[N+](=O)[O-]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1[nH]nc(C)c1[N+](=O)[O-]', ['11', '14']]] |
Cc1ccc2ncc(S(=O)(=O)c3ccc(C)c(F)c3)c(N3CCC(C)CC3)c2c1 | {
"ESOL (logS)": -7.541385200000004,
"LogP": 5.059840000000005,
"Molecular Weight": 412.53000000000026,
"QED": 0.6033462977669852
} | C23H25FN2O2S | ['[16*]c1c(S(=O)(=O)c2ccc(C)c(F)c2)cnc2ccc(C)cc12', '[5*]N1CCC(C)CC1'] | [['[5*]N1CCC(C)CC1', '[16*]c1c(S(=O)(=O)c2ccc(C)c(F)c2)cnc2ccc(C)cc12', ['5', '16']]] |
CCOc1ncccc1C(=O)Nc1ccnn1Cc1ccc(C)o1 | {
"ESOL (logS)": -7.6550638000000015,
"LogP": 2.878820000000001,
"Molecular Weight": 326.3560000000001,
"QED": 0.7529613235333384
} | C17H18N4O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc(C)o1', ['8', ... |
Cc1nnc(NC(=O)CSCc2cc(=O)c3ccccc3[nH]2)s1 | {
"ESOL (logS)": -6.772659000000001,
"LogP": 2.55992,
"Molecular Weight": 346.437,
"QED": 0.7411869592025679
} | C15H14N4O2S2 | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc(=O)c2ccccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)c2ccccc2[nH]1', ['8', '14']]] |
N=C1/C(=C\c2ccc(O)cc2)C(=O)N=C2SC=NN12 | {
"ESOL (logS)": -2.840128899999999,
"LogP": 1.6411699999999996,
"Molecular Weight": 272.289,
"QED": 0.7604754194533422
} | C12H8N4O2S | ['[7*]=C1C(=N)N2N=CSC2=NC1=O', '[7*]=Cc1ccc(O)cc1'] | [['[7*]=C1C(=N)N2N=CSC2=NC1=O', '[7*]=Cc1ccc(O)cc1', ['7', '7']]] |
CC(C)CS(=O)(=O)N1CC2CC(C(=O)N(C)C)C(C1)O2 | {
"ESOL (logS)": -4.517665400000001,
"LogP": 0.1497000000000015,
"Molecular Weight": 304.41200000000003,
"QED": 0.7413528669980164
} | C13H24N2O4S | ['[12*]S(=O)(=O)CC(C)C', '[5*]N1CC2CC([15*])C(C1)O2', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CC2CC([15*])C(C1)O2', '[12*]S(=O)(=O)CC(C)C', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC2CC([15*])C(C1)O2', ['6', '15']]] |
NC(=O)c1ccc(NC(=O)CCN2CCCC(N3CCCC3)C2)cc1 | {
"ESOL (logS)": -7.0744548,
"LogP": 1.6742999999999995,
"Molecular Weight": 344.4590000000001,
"QED": 0.8228085166886012
} | C19H28N4O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*])C1', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCCC1', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COC(=O)COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OC | {
"ESOL (logS)": -8.096324000000001,
"LogP": 2.4159800000000002,
"Molecular Weight": 476.4930000000002,
"QED": 0.5330883221838646
} | C24H24N6O5 | ['[3*]OC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N1... |
COc1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3ccccn3)o2)c1 | {
"ESOL (logS)": -8.6743962,
"LogP": 2.7806200000000008,
"Molecular Weight": 381.3880000000001,
"QED": 0.670608519880998
} | C20H19N3O5 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nc(C)c([14*])o1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1nc(C)c([14*])o... |
COC(=O)C1CCc2c([nH]c(=O)n2Cc2nccn2C)C1 | {
"ESOL (logS)": -3.5467455999999995,
"LogP": 0.2360999999999993,
"Molecular Weight": 290.32300000000004,
"QED": 0.8207759788591782
} | C14H18N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c2c([nH]c1=O)CC([15*])CC2', '[8*]C[8*]', '[14*]c1nccn1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1c2c([nH]c1=O)CC([15*])CC2', ['6', '15']], ['[8*]C[8*]', '[9*]n1c2c([nH]c1=O)CC([15*])CC2', ['8', '9']], ['[8*]C[8*]', '[14*]c1nccn1C', ['8', '14']]] |
Cn1c(N2CCC3(CC2)COC[C@H]3N)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O | {
"ESOL (logS)": -5.133855400000002,
"LogP": 2.5745000000000005,
"Molecular Weight": 449.3420000000002,
"QED": 0.6238176868438169
} | C20H22Cl2N6O2 | ['[14*]c1n[nH]c2nc([14*])n(C)c(=O)c12', '[5*]N1CCC2(CC1)COC[C@H]2N', '[16*]c1cccc(Cl)c1Cl'] | [['[5*]N1CCC2(CC1)COC[C@H]2N', '[14*]c1n[nH]c2nc([14*])n(C)c(=O)c12', ['5', '14']], ['[14*]c1n[nH]c2nc([14*])n(C)c(=O)c12', '[16*]c1cccc(Cl)c1Cl', ['14', '16']]] |
O=C1CCc2cc(OC(=O)CCc3c[nH]c4ccccc34)ccc2N1 | {
"ESOL (logS)": -6.805329000000002,
"LogP": 3.5908000000000015,
"Molecular Weight": 334.375,
"QED": 0.5656470838439588
} | C20H18N2O3 | ['[16*]c1ccc2c(c1)CCC(=O)N2', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['3', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CN1CCC23c4c5ccc(O)c4OC2C(=O)C=CC3C1C5 | {
"ESOL (logS)": -2.1525964,
"LogP": 1.4062999999999999,
"Molecular Weight": 283.327,
"QED": 0.7818622215062127
} | C17H17NO3 | ['CN1CCC23c4c5ccc(O)c4OC2C(=O)C=CC3C1C5'] | [] |
CC1Oc2ccc(-c3ncc(N)cn3)cc2NC1=O | {
"ESOL (logS)": -2.6173189999999993,
"LogP": 1.4451999999999996,
"Molecular Weight": 256.265,
"QED": 0.8054163153450661
} | C13H12N4O2 | ['[16*]c1ccc2c(c1)NC(=O)C(C)O2', '[14*]c1ncc(N)cn1'] | [['[14*]c1ncc(N)cn1', '[16*]c1ccc2c(c1)NC(=O)C(C)O2', ['14', '16']]] |
CN(C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)C1CC1 | {
"ESOL (logS)": -6.6468744000000015,
"LogP": 2.0784,
"Molecular Weight": 321.8520000000002,
"QED": 0.8305299205252834
} | C17H24ClN3O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CN(C(=O)Cc1ccc(S(C)(=O)=O)c(F)c1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | {
"ESOL (logS)": -9.497997200000004,
"LogP": 3.9135000000000035,
"Molecular Weight": 486.53100000000023,
"QED": 0.5813246710816705
} | C23H26F4N2O3S | ['[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1ccc(S(C)(=O)=O)c(F)c1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(S(C)(=O)=O)c(F)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16... |
COc1ccc(NC(=O)NCC(C)C)cc1OCc1ccncc1 | {
"ESOL (logS)": -8.837701,
"LogP": 3.4467000000000017,
"Molecular Weight": 329.4,
"QED": 0.815926199029295
} | C18H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([... |
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccccc1OCc1ccccc1Cl | {
"ESOL (logS)": -10.572284800000002,
"LogP": 3.938200000000003,
"Molecular Weight": 439.87400000000014,
"QED": 0.411901921967381
} | C23H19ClFN3O3 | ['[4*]CC(=O)N/N=C/c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)N/N=C/c1ccccc1[16*]', ['3', '16']], ['[4*]CC(=O)N/N=C/c1ccccc1[16*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1cnn(CCNC(=O)CC2COCCN2C(=O)c2ccoc2)c1 | {
"ESOL (logS)": -6.489772,
"LogP": 0.8320200000000004,
"Molecular Weight": 346.38700000000006,
"QED": 0.8368077867679059
} | C17H22N4O4 | ['[9*]n1cc(C)cn1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1CCOCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[5*]N1CCOCC1[13*]', ['8', '13']]] |
O=[N+]([O-])c1c2c(cc3ccccc13)C(O)C(O)C=C2 | {
"ESOL (logS)": -3.1454519999999997,
"LogP": 2.1690999999999994,
"Molecular Weight": 257.245,
"QED": 0.6054017591155579
} | C14H11NO4 | ['O=[N+]([O-])c1c2c(cc3ccccc13)C(O)C(O)C=C2'] | [] |
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1c(Cl)cncc1Cl | {
"ESOL (logS)": -8.702624400000001,
"LogP": 5.807220000000001,
"Molecular Weight": 447.10900000000004,
"QED": 0.4396366818832317
} | C16H11Cl4N5O2 | ['[14*]c1noc(C)c1[16*]', '[16*]c1c(Cl)cccc1Cl', '[5*]N[5*]', '[1*]C(=O)NNc1c(Cl)cncc1Cl'] | [['[1*]C(=O)NNc1c(Cl)cncc1Cl', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1noc(C)c1[16*]', ['5', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1c(Cl)cccc1Cl', ['14', '16']]] |
CC(Oc1ccc(F)cc1N)C(=O)NC(C)(C)C | {
"ESOL (logS)": -4.623327999999999,
"LogP": 2.0899,
"Molecular Weight": 254.30499999999995,
"QED": 0.811713431958777
} | C13H19FN2O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(F)cc1N', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1N', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(CNC(=O)C2COC(=O)N2CC2CCOC2)cc1 | {
"ESOL (logS)": -6.693387400000001,
"LogP": 1.1686999999999996,
"Molecular Weight": 334.3720000000001,
"QED": 0.8449244952206971
} | C17H22N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)OCC1[13*]', '[8*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)OCC1[13*]', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)OCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])... |
CC1(C)CC[C@]2(CC(=O)NC(Cc3cnc[nH]3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -11.977665000000005,
"LogP": 7.074300000000009,
"Molecular Weight": 607.8800000000002,
"QED": 0.2582127518055975
} | C37H57N3O4 | ['[15*][C@]12CCC(C)(C)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(=O)C[8*]', '[5*]N[5*]', '[4*]C(C[8*])C(=O)O', '[14*]c1cnc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])C(=O)O', '[14*]c1cnc[nH]1', ['8', '14']], ['[1*]C(=O)C[8*]', '[15*][C@]12CCC(C)(C)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', ['8', '15']]] |
O=C(O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 | {
"ESOL (logS)": -6.919724200000003,
"LogP": 3.1415000000000015,
"Molecular Weight": 430.41600000000017,
"QED": 0.6125008022755811
} | C24H18N2O6 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@H]2[13*])C1=O', '[16*]c1ccccc1O'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@H]2[13*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@H]2[13*])C1=O', '[16*]c1ccccc1O', ['13', '16']]] |
COCc1c(C(=O)N(CC(N)=O)C2CCCC2)oc2ccccc12 | {
"ESOL (logS)": -7.541439799999999,
"LogP": 2.4493,
"Molecular Weight": 330.384,
"QED": 0.8812760979773475
} | C18H22N2O4 | ['[3*]OC', '[4*]C[8*]', '[14*]c1oc2ccccc2c1[16*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1oc2ccccc2c1[16*]', ['8', '16']]] |
Cc1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1C | {
"ESOL (logS)": -5.043812400000002,
"LogP": 3.3638400000000024,
"Molecular Weight": 301.386,
"QED": 0.8521518954525141
} | C18H23NO3 | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)O1)C2(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)O1)C2(C)C', ['6', '13']]] |
CCOCC(=O)NCc1ccc(N2CCCCC2=O)cc1 | {
"ESOL (logS)": -6.9856566,
"LogP": 1.8561999999999999,
"Molecular Weight": 290.363,
"QED": 0.8696599725924347
} | C16H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCCC1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1 | {
"ESOL (logS)": -8.119494400000002,
"LogP": 5.156500000000003,
"Molecular Weight": 397.8870000000001,
"QED": 0.4666057524405485
} | C20H16ClN3O2S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1c2ccccc2nc2cc(Cl)ccc12'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2cc(Cl)ccc12', ['5', '16']]] |
S=c1[nH]nc(-c2cccs2)n1[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 | {
"ESOL (logS)": -20.036534100000004,
"LogP": 8.539590000000006,
"Molecular Weight": 705.9020000000003,
"QED": 0.10736002848437433
} | C40H39N3O5S2 | ['[9*]n1c([14*])n[nH]c1=S', '[14*]c1cccs1', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]... |
Cl.Fc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1 | {
"ESOL (logS)": -9.605935000000002,
"LogP": 5.134800000000006,
"Molecular Weight": 347.90500000000003,
"QED": 0.6993677270572064
} | C21H27ClFN | ['Cl', '[16*]c1ccc(F)cc1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(S(=O)(=O)Oc2ccccc2F)cn1C | {
"ESOL (logS)": -4.4360186,
"LogP": 1.6353199999999999,
"Molecular Weight": 270.285,
"QED": 0.7953458833378121
} | C11H11FN2O3S | ['[3*]OS(=O)(=O)c1cn(C)c(C)n1', '[16*]c1ccccc1F'] | [['[3*]OS(=O)(=O)c1cn(C)c(C)n1', '[16*]c1ccccc1F', ['3', '16']]] |
CCN(CC1CCCCO1)C(=O)Nc1ccc(OC)c(C#N)c1 | {
"ESOL (logS)": -7.061373200000002,
"LogP": 2.9897800000000014,
"Molecular Weight": 317.38900000000007,
"QED": 0.9056561374864481
} | C17H23N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCCO1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C#N)c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C#N)c1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCC... |
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