smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(CN2C(=O)c3cc(OC)cc4c3c2cc2cc(OC)ccc24)cc1 | {
"ESOL (logS)": -9.015461200000004,
"LogP": 5.179200000000004,
"Molecular Weight": 399.44600000000014,
"QED": 0.4340524155710362
} | C25H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CN1C(=O)c2cc([16*])cc3c2c1cc1cc([16*])ccc13', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[8*]CN1C(=O)c2cc([16*])cc3c2c1cc1cc([16*])ccc13', ['3', '16']], ['[3*]OC', '[8*]CN1C(=O)c2cc([16*])cc3c2c1cc1cc([16*])ccc13', ['3', '16']], ['[8*]CN1C(=O)c2cc([16*])cc3c2c1cc1cc([16*])ccc13', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cccc4[nH]ccc34)cc2)c1 | {
"ESOL (logS)": -9.896046800000002,
"LogP": 5.103100000000004,
"Molecular Weight": 440.49900000000014,
"QED": 0.43684988955452636
} | C27H24N2O4 | ['[6*]C(=O)O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cc... |
O/N=C/c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-] | {
"ESOL (logS)": -3.664140800000001,
"LogP": -4.8577999999999975,
"Molecular Weight": 458.154,
"QED": 0.15003392896413903
} | C16H18Br2N4O2 | ['[7*]=CC[n+]1ccc(/C=N/O)cc1', '[7*]=CC[n+]1ccc(/C=N/O)cc1', '[Br-]', '[Br-]'] | [['[7*]=CC[n+]1ccc(/C=N/O)cc1', '[7*]=CC[n+]1ccc(/C=N/O)cc1', ['7', '7']]] |
Cc1ccc(-c2cc(N)c(=O)n(CC(=O)NCC3CC3)n2)o1 | {
"ESOL (logS)": -5.466146400000001,
"LogP": 0.9201199999999999,
"Molecular Weight": 302.3340000000001,
"QED": 0.8545382936493067
} | C15H18N4O3 | ['[14*]c1ccc(C)o1', '[9*]n1nc([14*])cc(N)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])cc(N)c1=O', ['8', '9']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1ccc(C)o1', '[9*]n1nc([14*])cc(N)c1=O', ['14', '14']]] |
CCCCCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | {
"ESOL (logS)": -17.990704200000003,
"LogP": 5.296100000000005,
"Molecular Weight": 910.0260000000002,
"QED": 0.06987655357754106
} | C51H59NO14 | ['[1*]C(=O)CCCCC', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*... | [['[1*]C(=O)CCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(... |
CNC(=O)C1CCCN(C(=O)NCc2nc(C)c(C)s2)C1 | {
"ESOL (logS)": -4.4879728,
"LogP": 1.4275399999999996,
"Molecular Weight": 310.42300000000006,
"QED": 0.8866587095185847
} | C14H22N4O2S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(C)c(C)s1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)s1', ['8', '14']]] |
COc1ccccc1N1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1 | {
"ESOL (logS)": -6.0054348000000015,
"LogP": 2.094,
"Molecular Weight": 357.45400000000024,
"QED": 0.772644942273172
} | C20H27N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN(C[8*])CC1', '[10*]N1C(=O)CC2(CCCC2)C1=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN(C[8*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCN(C[8*])CC1', '[10*]N1C(=O)CC2(CCCC2)C1=O', ['8', '10']]] |
CCCS(=O)(=O)N1CCC2(CC2C(=O)NCc2ccco2)C1 | {
"ESOL (logS)": -6.8227796,
"LogP": 1.3475999999999997,
"Molecular Weight": 326.41800000000006,
"QED": 0.8555564802995266
} | C15H22N2O4S | ['[12*]S(=O)(=O)CCC', '[5*]N1CCC2(CC2[15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC2(CC2[15*])C1', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC2(CC2[15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1cc(OC)cc(N(CCCc2cc(C)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | {
"ESOL (logS)": -12.517260400000003,
"LogP": 5.521820000000005,
"Molecular Weight": 494.59900000000016,
"QED": 0.2668752139220106
} | C29H30N6O2 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CCC[8*]', '[14*]c1cc(C)ccn1', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1cnc2ccc([16*])cc2n1', ['5', '16']], ['[4*]CCC[8*]', '[14*]c1cc(C)c... |
Cc1nc(Cn2cc(C(N)=O)c(-c3ccccc3)n2)sc1C | {
"ESOL (logS)": -6.086370800000001,
"LogP": 2.770640000000001,
"Molecular Weight": 312.398,
"QED": 0.8047248306473331
} | C16H16N4OS | ['[14*]c1nc(C)c(C)s1', '[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', '[6*]C(N)=O', '[16*]c1ccccc1'] | [['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc(C)c(C)s1', ['8', '14']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
C=CCNC(=O)C(C)Sc1nc2cc(F)c(F)cc2[nH]1 | {
"ESOL (logS)": -6.706503,
"LogP": 2.6239,
"Molecular Weight": 297.33,
"QED": 0.6586578052273198
} | C13H13F2N3OS | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc2cc(F)c(F)cc2[nH]1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2cc(F)c(F)cc2[nH]1', ['11', '14']]] |
CC(C)N(C(=O)c1cc(-c2ccccc2)on1)C1CCC1 | {
"ESOL (logS)": -6.724186800000002,
"LogP": 3.7447000000000026,
"Molecular Weight": 284.3590000000001,
"QED": 0.858751874348885
} | C17H20N2O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1ccccc1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2Cc2ccc(C(=O)O)cc2)c1 | {
"ESOL (logS)": -13.756407400000006,
"LogP": 8.052000000000007,
"Molecular Weight": 535.4270000000004,
"QED": 0.21756130610611135
} | C29H24Cl2N2O4 | ['[8*]C(C)C', '[14*]c1noc([14*])c1[16*]', '[16*]c1c(Cl)cccc1Cl', '[4*]C[8*]', '[3*]O[3*]', '[9*]n1ccc2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc2cc([16*])ccc21', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']], ['[8*]C(C)C', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']], ['[... |
O=C(Nc1ccc2ncccc2c1)c1cnc(C2CCCO2)s1 | {
"ESOL (logS)": -6.072349600000002,
"LogP": 3.7951000000000024,
"Molecular Weight": 325.3930000000001,
"QED": 0.7954248009609992
} | C17H15N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2ncccc2c1', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
CNC(=O)c1cc(Cl)ccc1NCC(=O)N1CCC(C)CC1 | {
"ESOL (logS)": -5.9708088,
"LogP": 2.37,
"Molecular Weight": 323.8240000000001,
"QED": 0.8939482919931387
} | C16H22ClN3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
N=C(N)[Se]Cc1ccc2c(c1)C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -4.8407049,
"LogP": 1.5596700000000001,
"Molecular Weight": 343.244,
"QED": 0.4300228731665858
} | C16H12N2O2Se | ['[8*]C[Se]C(=N)N', '[16*]c1ccc2c(c1)C(=O)c1ccccc1C2=O'] | [['[8*]C[Se]C(=N)N', '[16*]c1ccc2c(c1)C(=O)c1ccccc1C2=O', ['8', '16']]] |
COc1ccc(C(=O)NCC(=O)Nc2ccc(C)cc2C)cc1OC | {
"ESOL (logS)": -7.7010072,
"LogP": 2.689140000000001,
"Molecular Weight": 342.3950000000001,
"QED": 0.8461275791550383
} | C19H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]... |
COC(=O)C(CSC1CCCCC1)n1c(=O)n2n(c1=O)C(C(=O)NCc1ccc(N)nc1C)C=CC2 | {
"ESOL (logS)": -8.926853400000002,
"LogP": 1.304420000000001,
"Molecular Weight": 516.6240000000001,
"QED": 0.3948328661048303
} | C24H32N6O5S | ['[3*]OC', '[1*]C(=O)C([8*])C[4*]', '[11*]S[11*]', '[15*]C1CCCCC1', '[1*]C(=O)C1C=CCn2c(=O)n([9*])c(=O)n21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(N)nc1C'] | [['[1*]C(=O)C([8*])C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1C=CCn2c(=O)n([9*])c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C([8*])C[4*]', '[1*]C(=O)C1C=CCn2c(=O)n([9*])c(=O)n21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(N... |
CCC/C(=N\NC(=O)c1ccc(NC(=O)CC)cc1)c1ccccc1 | {
"ESOL (logS)": -9.282681600000002,
"LogP": 3.969300000000003,
"Molecular Weight": 337.42300000000006,
"QED": 0.5926654321852294
} | C20H23N3O2 | ['[6*]C(=O)N/N=C(\\CCC)c1ccccc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)N/N=C(\\CCC)c1ccccc1', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCN(CC)CCNc1nc(SC)nc2c1sc1nc(C(C)C)c3c(c12)CCC3 | {
"ESOL (logS)": -11.252021800000005,
"LogP": 5.327200000000005,
"Molecular Weight": 429.6590000000003,
"QED": 0.38588963897821627
} | C22H31N5S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])c2sc3nc([14*])c4c(c3c2n1)CCC4', '[11*]SC', '[8*]C(C)C'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sc3nc([14*])c4c(c3c2n1)CCC4', ['5', '14']], ['[8*]C(C)C', '[14*]c1nc([14*])c2sc3nc([14*])c4c(c3c2n1)CCC4', ['8',... |
COc1ccc(Cl)cc1C(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1 | {
"ESOL (logS)": -8.146818600000003,
"LogP": 5.3412400000000035,
"Molecular Weight": 372.8770000000001,
"QED": 0.6719227731911205
} | C19H17ClN2O2S | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
O=C(NC1CCCCCCC1)C1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1 | {
"ESOL (logS)": -8.714189200000003,
"LogP": 4.285300000000003,
"Molecular Weight": 473.62100000000027,
"QED": 0.598148038011573
} | C28H35N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCCC1', '[5*]N1CCC([15*])CC1', '[9*]n1c(=O)c([14*])nc2cccnc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[9*]n1c(=O)c([14*])nc2cccnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1c(=O)c([14*])nc2cccnc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']... |
Cc1cc(CNC(=O)c2cccc(S(C)(=O)=O)c2)ccc1F | {
"ESOL (logS)": -6.0831132000000006,
"LogP": 2.46762,
"Molecular Weight": 321.37300000000005,
"QED": 0.940725557721857
} | C16H16FNO3S | ['[16*]c1ccc(F)c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
Brc1cnc(C2CCCC2)nc1C1CC1 | {
"ESOL (logS)": -5.222137000000001,
"LogP": 3.7741000000000025,
"Molecular Weight": 267.16999999999996,
"QED": 0.8145885032609927
} | C12H15BrN2 | ['[14*]c1ncc(Br)c([14*])n1', '[15*]C1CCCC1', '[15*]C1CC1'] | [['[14*]c1ncc(Br)c([14*])n1', '[15*]C1CCCC1', ['14', '15']], ['[14*]c1ncc(Br)c([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COc1cccc(CNCCc2ccc(O)cc2)n1 | {
"ESOL (logS)": -6.826293199999999,
"LogP": 2.1281,
"Molecular Weight": 258.32099999999997,
"QED": 0.7793381128525482
} | C15H18N2O2 | ['[3*]OC', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(O)cc1'] | [['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Oc1cc(O)c2c(c1)O[C@]1(c3ccc(O)c(O)c3)O[C@@H]1[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 | {
"ESOL (logS)": -6.229460000000003,
"LogP": 3.1446000000000023,
"Molecular Weight": 576.5100000000003,
"QED": 0.1270952895925399
} | C30H24O12 | ['[13*][C@H]1Oc2c(c(O)cc(O)c2[C@H]2c3c(O)cc(O)cc3O[C@]3([13*])O[C@H]23)C[C@@H]1O', '[16*]c1ccc(O)c(O)c1', '[16*]c1ccc(O)c(O)c1'] | [['[13*][C@H]1Oc2c(c(O)cc(O)c2[C@H]2c3c(O)cc(O)cc3O[C@]3([13*])O[C@H]23)C[C@@H]1O', '[16*]c1ccc(O)c(O)c1', ['13', '16']], ['[13*][C@H]1Oc2c(c(O)cc(O)c2[C@H]2c3c(O)cc(O)cc3O[C@]3([13*])O[C@H]23)C[C@@H]1O', '[16*]c1ccc(O)c(O)c1', ['13', '16']]] |
CCCCCN1C(=O)C(=O)N(C(=O)NC(C)C)[C@H](Cc2ccc(Nc3ccccc3C(=O)O)c(CCC(N)=O)c2)C1=O | {
"ESOL (logS)": -14.194544800000003,
"LogP": 2.963,
"Molecular Weight": 579.6540000000003,
"QED": 0.15881660561899683
} | C30H37N5O7 | ['[8*]CCCCC', '[10*]N1C(=O)C(=O)N([10*])[C@H]([13*])C1=O', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C', '[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O', '[8*]CCC(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1C(=O)C(=O)N([10*])[C@H]([13*])C1=O', ['1', '10']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']]... |
C[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(Cl)nc2)[C@@H]1C | {
"ESOL (logS)": -5.4614674,
"LogP": 2.838000000000001,
"Molecular Weight": 302.827,
"QED": 0.873501229252887
} | C13H19ClN2O2S | ['[15*][C@@H]1CCC[C@H](C)[C@H]1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)nc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)nc1', ['5', '12']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@H](C)[C@H]1C', ['5', '15']]] |
CCNC(=O)CN(C)C(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -4.929689399999999,
"LogP": 1.1728999999999996,
"Molecular Weight": 256.25199999999995,
"QED": 0.8788420091149148
} | C12H14F2N2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCNC(C)=N | {
"ESOL (logS)": -8.187703500000001,
"LogP": 0.30557000000000045,
"Molecular Weight": 477.6120000000002,
"QED": 0.1254898875990588
} | C21H27N5O4S2 | ['[11*]SC', '[4*]CCC[n+]1cn2cc(C3=C(C(=O)[O-])N4C(=O)[C@H]([15*])[C@H]4[C@H]3C)sc2c1[14*]', '[8*][C@@H](C)O', '[5*]NC(C)=N'] | [['[4*]CCC[n+]1cn2cc(C3=C(C(=O)[O-])N4C(=O)[C@H]([15*])[C@H]4[C@H]3C)sc2c1[14*]', '[5*]NC(C)=N', ['4', '5']], ['[8*][C@@H](C)O', '[4*]CCC[n+]1cn2cc(C3=C(C(=O)[O-])N4C(=O)[C@H]([15*])[C@H]4[C@H]3C)sc2c1[14*]', ['8', '15']], ['[11*]SC', '[4*]CCC[n+]1cn2cc(C3=C(C(=O)[O-])N4C(=O)[C@H]([15*])[C@H]4[C@H]3C)sc2c1[14*]', ['11'... |
CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1 | {
"ESOL (logS)": -20.848340400000005,
"LogP": 4.092200000000005,
"Molecular Weight": 723.9120000000001,
"QED": 0.13415514990385422
} | C39H57N5O8 | ['[1*]C(=O)[C@@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H](CC(O)[C@@H]([4*])C[8*])C(C)C', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N([5*])C', '[14*]c1ccccn1'] | [['[1*]C(=O)[C@@H](CC(O)[C@@H]([4*])C[8*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H](C)CC', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ... |
O=c1[nH]nc(-c2cccc(C(F)(F)F)c2)o1 | {
"ESOL (logS)": -3.0335799999999997,
"LogP": 2.0486999999999997,
"Molecular Weight": 230.14499999999992,
"QED": 0.8150310481746398
} | C9H5F3N2O2 | ['[14*]c1n[nH]c(=O)o1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1n[nH]c(=O)o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1cc(C(=O)NCc2ccnc(N(C)C)c2)c(C)o1 | {
"ESOL (logS)": -5.6057704,
"LogP": 2.28744,
"Molecular Weight": 273.336,
"QED": 0.9281996545222854
} | C15H19N3O2 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
COc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1 | {
"ESOL (logS)": -8.762463400000003,
"LogP": 4.685300000000003,
"Molecular Weight": 440.7620000000001,
"QED": 0.5636894496249115
} | C19H20Cl3N5O | ['[3*]OC', '[16*]c1cc(Cl)cc(Cl)c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[5*]N1CCC[C@H]([15*])C1', '[14*]c1nc2nc(Cl)ccc2[nH]1'] | [['[3*]OC', '[16*]c1cc(Cl)cc(Cl)c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@H]([15*])C1', '[14*]c1nc2nc(Cl)ccc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cc(Cl)cc(Cl)c1[16*]', ['8', '16']]] |
CC(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)c1 | {
"ESOL (logS)": -9.414241000000002,
"LogP": 3.506820000000002,
"Molecular Weight": 458.8620000000002,
"QED": 0.3145796995017577
} | C20H19ClN6O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[6*]C(=O)N/N=C(/C)c1cccc([16*])c1', '[14*]c1ccc([14*])o1', '[8*]C[8*]', '[9*]n1nc([N+](=O)[O-])c(Cl)c1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[6*]C(=O)N/N=C(/C)c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)N/N=C(/C)c1cccc([16*])c1', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([N+](=O)[O-])c(Cl)c1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CCCN(C)C(=O)Cc1cc2ccccc2[nH]c1=O | {
"ESOL (logS)": -5.4251602000000005,
"LogP": 1.9389999999999998,
"Molecular Weight": 258.321,
"QED": 0.9107994662980674
} | C15H18N2O2 | ['[4*]CCC', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1cc2ccccc2[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
Cc1csc(C(C#N)C(=O)c2ccccc2Cn2cncn2)n1 | {
"ESOL (logS)": -6.7092442000000005,
"LogP": 2.5814000000000004,
"Molecular Weight": 323.38100000000003,
"QED": 0.6737610768764115
} | C16H13N5OS | ['[14*]c1nc(C)cs1', '[6*]C(=O)C([8*])C#N', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1cncn1'] | [['[6*]C(=O)C([8*])C#N', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)cs1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCS2(=O)=O)c1 | {
"ESOL (logS)": -4.384361600000001,
"LogP": -0.22619999999999973,
"Molecular Weight": 342.3980000000001,
"QED": 0.7621861534099066
} | C13H14N2O5S2 | ['[4*]CC#C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCS1(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCS1(=O)=O', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CCCCCCCCCCNC(=O)CCCc1c[nH]c(N)n1 | {
"ESOL (logS)": -13.226559,
"LogP": 3.5715000000000012,
"Molecular Weight": 308.46999999999997,
"QED": 0.4870186814034777
} | C17H32N4O | ['[4*]CCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1c[nH]c(N)n1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1c[nH]c(N)n1', ['8', '14']]] |
Cc1nc(C)n(CC2CN(CCOC3CCCCC3C)CCO2)n1 | {
"ESOL (logS)": -7.350531199999999,
"LogP": 2.191039999999999,
"Molecular Weight": 336.48,
"QED": 0.7969574991824707
} | C18H32N4O2 | ['[9*]n1nc(C)nc1C', '[8*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]CC[4*]', '[3*]O[3*]', '[15*]C1CCCCC1C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1C', ['3', '15']], ['[4*]CC[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
Cc1ccc(-n2cnc3cc(C(=O)NCc4ccc(F)cc4)ccc32)c(C)c1 | {
"ESOL (logS)": -7.819479400000002,
"LogP": 4.711440000000003,
"Molecular Weight": 373.4310000000001,
"QED": 0.5630321050337438
} | C23H20FN3O | ['[16*]c1ccc(C)cc1C', '[9*]n1cnc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cnc2cc([16*])ccc21', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1cnc2cc([16*])ccc21', '[16*]c1ccc(C)cc1C', ['9', '16']]] |
c1cncc(CSc2ccc3nnc(-c4cccnc4)n3n2)c1 | {
"ESOL (logS)": -6.1347302,
"LogP": 2.8736000000000006,
"Molecular Weight": 320.38100000000003,
"QED": 0.5385861706586458
} | C16H12N6S | ['[16*]c1cccnc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ccc2nnc([14*])n2n1', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc2nnc([14*])n2n1', ['11', '14']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1cccnc1', ['14', '16']]] |
N=C(N)NCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -11.372894500000005,
"LogP": 4.155670000000003,
"Molecular Weight": 427.55200000000025,
"QED": 0.18340441322093148
} | C26H29N5O | ['[5*]NC(=N)N', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C(O)[C@H]1C[C@@H](Cc2cccc(F)c2)CN1 | {
"ESOL (logS)": -4.081598399999999,
"LogP": 1.4309,
"Molecular Weight": 223.247,
"QED": 0.8146199727113376
} | C12H14FNO2 | ['[6*]C(=O)O', '[13*][C@H]1C[C@@H]([15*])CN1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[6*]C(=O)O', '[13*][C@H]1C[C@@H]([15*])CN1', ['6', '13']], ['[8*]C[8*]', '[13*][C@H]1C[C@@H]([15*])CN1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CNC(=O)c1cc2c(nc1NCC(C)C)CCN(CCOC)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.5598506,
"LogP": 2.8227,
"Molecular Weight": 562.5080000000004,
"QED": 0.3693968825199135
} | C22H32F6N4O6 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([14*])nc2CC1', '[5*]N[5*]', '[4*]CC(C)C', '[4*]CC[4*]', '[3*]OC', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCc2cc([16*])c([14*])nc2CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])c([14*])nc2CC1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([14*])nc2CC1', ['6', '16']]] |
Cc1nn(C)c(C)c1CC(C)NC(=O)NC1CCCC1C | {
"ESOL (logS)": -5.830163600000001,
"LogP": 2.4557400000000005,
"Molecular Weight": 292.4270000000001,
"QED": 0.8953044203251911
} | C16H28N4O | ['[16*]c1c(C)nn(C)c1C', '[4*]C(C)C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1C', ['5', '15']], ['[4*]C(C)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
O=C(c1ccoc1)c1cc2c(Nc3ccncc3)ncnn2c1 | {
"ESOL (logS)": -5.860738400000001,
"LogP": 2.6919000000000004,
"Molecular Weight": 305.297,
"QED": 0.5834223675185131
} | C16H11N5O2 | ['[6*]C([6*])=O', '[16*]c1ccoc1', '[14*]c1ncnn2cc([16*])cc12', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[5*]N[5*]', '[14*]c1ncnn2cc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[6*]C([6*])=O', '[14*]c1ncnn2cc([16*])cc12', ['6', '16']]] |
COCc1nc(C2CCOC2)nn1-c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -5.842087800000002,
"LogP": 2.4063000000000008,
"Molecular Weight": 299.37400000000014,
"QED": 0.8696579402924062
} | C17H21N3O2 | ['[3*]OC', '[4*]C[8*]', '[9*]n1nc([14*])nc1[14*]', '[15*]C1CCOC1', '[16*]c1ccc2c(c1)CCC2'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccc2c(c1)CCC2', ['9', '16']], ['[9*]n1nc([14*])nc1[14*]', '[15*]C1CCOC1', ['14', '15']]] |
CCC(CC)(CO)NC(=O)COc1cccc(N)c1 | {
"ESOL (logS)": -7.037701199999999,
"LogP": 1.3148999999999997,
"Molecular Weight": 266.34099999999995,
"QED": 0.6496993513911172
} | C14H22N2O3 | ['[4*]C(CC)(CC)CO', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(N)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]C(CC)(CC)CO', '[5*]N[5*]', ['4', '5']]] |
CC(=O)c1cnc(-c2cn(C)c3ccccc23)s1 | {
"ESOL (logS)": -4.8530180000000005,
"LogP": 3.504400000000002,
"Molecular Weight": 256.33,
"QED": 0.6576191430274173
} | C14H12N2OS | ['[6*]C(C)=O', '[14*]c1cnc([14*])s1', '[16*]c1cn(C)c2ccccc12'] | [['[6*]C(C)=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1cn(C)c2ccccc12', ['14', '16']]] |
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1O[C@@H](OCCCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(C)C | {
"ESOL (logS)": -32.16565580000001,
"LogP": 6.295800000000018,
"Molecular Weight": 1076.3389999999997,
"QED": 0.035176245469863233
} | C58H85N5O14 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C... |
C[C@@H]1c2nnc(C(F)(F)F)n2[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F | {
"ESOL (logS)": -7.0805614000000014,
"LogP": 3.1385000000000005,
"Molecular Weight": 435.3720000000001,
"QED": 0.5915248274919429
} | C18H19F6N5O | ['[5*]N1C[C@@H](C)n2c([14*])nnc2[C@H]1C', '[8*]C(F)(F)F', '[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1C[C@@H](C)n2c([14*])nnc2[C@H]1C', ['1', '5']], ['[8*]C(F)(F)F', '[5*]N1C[C@@H](C)n2c([14*])nnc2[C@H]1C', ['8', '14']], ['[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccccn1 | {
"ESOL (logS)": -5.444573999999999,
"LogP": 2.6286000000000005,
"Molecular Weight": 321.37999999999994,
"QED": 0.945083070947479
} | C19H19N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2C1', '[1*]C([6*])=O', '[15*]C1CC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2ccc([16*])cc2C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2C1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
COc1cc([C@@H]2Oc3ccccc3C[C@H]2OC(C)=O)cc(Br)c1OC | {
"ESOL (logS)": -7.561758000000002,
"LogP": 4.074200000000003,
"Molecular Weight": 407.2600000000001,
"QED": 0.7156120865979285
} | C19H19BrO5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Br)c1', '[13*][C@@H]1Oc2ccccc2C[C@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1Oc2ccccc2C[C@H]1[15*]', ['3', '15']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Br)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Br)c1', ['3', '16']], ['[13*][C@@H]1Oc2ccccc2C[C@H]1[15*]', '[16*]c1cc([16*])c([16*])c(Br)c1', ['13', '16']]] |
C[C@]12CC[C@@H]3c4ccc(O)c(CO)c4CC[C@H]3[C@@H]1CCC2=O | {
"ESOL (logS)": -4.197578600000002,
"LogP": 3.309700000000002,
"Molecular Weight": 300.3980000000001,
"QED": 0.836309822897119
} | C19H24O3 | ['[16*]c1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', '[8*]CO'] | [['[8*]CO', '[16*]c1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', ['8', '16']]] |
CNS(=O)(=O)c1ccc(CNC(=O)c2cc(C)ccc2C)cc1 | {
"ESOL (logS)": -6.620205199999999,
"LogP": 2.141539999999999,
"Molecular Weight": 332.425,
"QED": 0.8807101041681353
} | C17H20N2O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
c1ccc(CN(Cc2cnn(-c3ccccc3)c2)CC2CCCO2)cc1 | {
"ESOL (logS)": -9.463969400000003,
"LogP": 4.053500000000003,
"Molecular Weight": 347.46200000000016,
"QED": 0.6457413355601959
} | C22H25N3O | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['... |
Cc1ccccc1CNC(=O)C(C)S(=O)(=O)c1ccccc1C | {
"ESOL (logS)": -7.083594600000001,
"LogP": 2.782040000000001,
"Molecular Weight": 331.43700000000007,
"QED": 0.9161563643250806
} | C18H21NO3S | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)S(=O)(=O)c1ccccc1C'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccccc1C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
N/N=C/c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -2.5730044,
"LogP": 0.8874000000000001,
"Molecular Weight": 165.152,
"QED": 0.30549117354278327
} | C7H7N3O2 | ['N/N=C/c1ccc([N+](=O)[O-])cc1'] | [] |
O=C(CCCC(=O)n1nnc2ccccc21)Oc1ccccc1F | {
"ESOL (logS)": -7.054848000000002,
"LogP": 2.9865000000000013,
"Molecular Weight": 327.31500000000005,
"QED": 0.5318607724674328
} | C17H14FN3O3 | ['[1*]C(=O)CCCC(=O)n1nnc2ccccc21', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CCCC(=O)n1nnc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']]] |
Cc1nc2cccc(F)c2n1Cc1ccc(N)nc1 | {
"ESOL (logS)": -4.159832399999999,
"LogP": 2.5093199999999998,
"Molecular Weight": 256.28399999999993,
"QED": 0.7660745949236917
} | C14H13FN4 | ['[9*]n1c(C)nc2cccc(F)c21', '[8*]C[8*]', '[16*]c1ccc(N)nc1'] | [['[8*]C[8*]', '[9*]n1c(C)nc2cccc(F)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(N)nc1', ['8', '16']]] |
O=C(NC1CC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 | {
"ESOL (logS)": -6.9099829999999995,
"LogP": 1.6502999999999997,
"Molecular Weight": 320.37,
"QED": 0.8468556019665748
} | C15H16N2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC[C@H](CO)NC(=O)C(C)(C)C | {
"ESOL (logS)": -3.4495351999999992,
"LogP": 0.9195999999999999,
"Molecular Weight": 173.25599999999997,
"QED": 0.6664309737416119
} | C9H19NO2 | ['[4*][C@H](CC)CO', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](CC)CO', '[5*]N[5*]', ['4', '5']]] |
FC(F)(F)CSc1nnc(N2CCCCC2)n1Cc1ccco1 | {
"ESOL (logS)": -7.536926600000002,
"LogP": 3.5641000000000025,
"Molecular Weight": 346.37800000000004,
"QED": 0.7748607435819405
} | C14H17F3N4OS | ['[4*]CC(F)(F)F', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[5*]N1CCCCC1', '[8*]C[8*]', '[14*]c1ccco1'] | [['[4*]CC(F)(F)F', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCCC1', '[9*]n1c([14*])nnc1[14*]', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
CN(C1CCCCCC1)S(=O)(=O)c1ccccc1N | {
"ESOL (logS)": -5.1925588000000005,
"LogP": 2.6121,
"Molecular Weight": 282.40900000000005,
"QED": 0.6844133022053392
} | C14H22N2O2S | ['[5*]N([5*])C', '[15*]C1CCCCCC1', '[12*]S(=O)(=O)c1ccccc1N'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1N', ['5', '12']], ['[5*]N([5*])C', '[15*]C1CCCCCC1', ['5', '15']]] |
CC(=O)O.O=C(CCN1CCC(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCC(CCO)CC3)cc1C2=O | {
"ESOL (logS)": -14.059066999999999,
"LogP": 3.398900000000001,
"Molecular Weight": 664.8,
"QED": 0.19293053341379648
} | C36H48N4O8 | ['CC(=O)O', '[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', '[8*]CCO', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1ccc([16*])cc1C2=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', '[8*]CCO'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1ccc([16*])cc1C2=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1ccc([... |
COc1cccc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NN2)c1 | {
"ESOL (logS)": -7.931460000000001,
"LogP": 3.1597000000000017,
"Molecular Weight": 342.39500000000004,
"QED": 0.8736699599713755
} | C19H22N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[13*]C1CC(c2cc([16*])c([16*])c([16*])c2)=NN1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[13*]C1CC(c2cc([16*])c([16*])c([16*])c2)=NN1', ['3', '16']], ['[3*]OC', '[13*]C1CC(c2cc([16*])c([16*])c([16*])c2)=NN1', ['3', '16']], ['[3*]OC', '[13*]C1CC(c2cc([16*])c([16*])c([16*])c2)=NN1', ['3', '16']], ['[13*]C1CC(c2cc([16*])c([16*])c([16*])c2)=NN1', '[... |
CO/C(=C\c1ccc(OC)c(O)c1)C(=O)c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -9.630195800000003,
"LogP": 3.296800000000002,
"Molecular Weight": 374.3890000000002,
"QED": 0.4311195450358654
} | C20H22O7 | ['[6*]C(=O)C(=[7*])OC', '[7*]=Cc1ccc([16*])c(O)c1', '[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C(=[7*])OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']], [... |
O=C(CCCCC#Cc1ccccc1C(F)(F)F)c1ncc(-c2ccccn2)o1 | {
"ESOL (logS)": -9.982606800000003,
"LogP": 5.550200000000005,
"Molecular Weight": 398.3840000000001,
"QED": 0.31032959995701753
} | C22H17F3N2O2 | ['[6*]C(=O)CCCCC#Cc1ccccc1[16*]', '[8*]C(F)(F)F', '[14*]c1cnc([14*])o1', '[14*]c1ccccn1'] | [['[6*]C(=O)CCCCC#Cc1ccccc1[16*]', '[14*]c1cnc([14*])o1', ['6', '14']], ['[8*]C(F)(F)F', '[6*]C(=O)CCCCC#Cc1ccccc1[16*]', ['8', '16']], ['[14*]c1cnc([14*])o1', '[14*]c1ccccn1', ['14', '14']]] |
CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(/C=C/C(=O)c2ccccc2)c1 | {
"ESOL (logS)": -10.320815200000002,
"LogP": 2.9643000000000024,
"Molecular Weight": 421.5010000000001,
"QED": 0.36534019092433545
} | C23H27N5O3 | ['[3*]ON1C(N)=NC(N)=NC1(C)C', '[4*]CCC[4*]', '[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', '[6*]C(=O)C=[7*]', '[16*]c1ccccc1'] | [['[3*]ON1C(N)=NC(N)=NC1(C)C', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[7*]=Cc1cccc([16*])c1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 | {
"ESOL (logS)": -10.799735200000004,
"LogP": 3.488000000000002,
"Molecular Weight": 543.5960000000003,
"QED": 0.5275398684491948
} | C26H27F2N5O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(F)cccc1F', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*]C1SC(N2CCCC2)=NC1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1'... |
CC(C)OCCC(=O)Oc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.1196032,
"LogP": 2.1357999999999997,
"Molecular Weight": 252.266,
"QED": 0.5932679247223279
} | C13H16O5 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']]] |
CCN(CC)CCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12.Cl.Cl | {
"ESOL (logS)": -12.060028000000006,
"LogP": 6.642280000000006,
"Molecular Weight": 524.4180000000002,
"QED": 0.2945430055650119
} | C25H26Cl2F3N5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cc([16*])c(C#N)c2nc3ccccc3n12', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', 'Cl', 'Cl'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(C#N)c2nc3ccccc3n12', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([16*])c(C#... |
Cc1cc(C)cc(/C=C\c2ccc(N3CCNC3=O)cc2)c1 | {
"ESOL (logS)": -6.262935600000001,
"LogP": 4.003440000000003,
"Molecular Weight": 292.38199999999995,
"QED": 0.8519436769768306
} | C19H20N2O | ['[7*]=Cc1cc(C)cc(C)c1', '[7*]=Cc1ccc([16*])cc1', '[10*]N1CCNC1=O'] | [['[7*]=Cc1cc(C)cc(C)c1', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[10*]N1CCNC1=O', '[7*]=Cc1ccc([16*])cc1', ['10', '16']]] |
CCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N5CCC5)nc(N)nc43)[C@](C)(F)[C@@H]2O1 | {
"ESOL (logS)": -5.800484200000001,
"LogP": 1.8041999999999998,
"Molecular Weight": 428.3610000000003,
"QED": 0.7203516762225894
} | C16H22FN6O5P | ['[4*]CC', '[3*]O[P@@]1(=O)OC[C@H]2O[C@@H]([13*])[C@](C)(F)[C@@H]2O1', '[9*]n1cnc2c([14*])nc(N)nc21', '[5*]N1CCC1'] | [['[3*]O[P@@]1(=O)OC[C@H]2O[C@@H]([13*])[C@](C)(F)[C@@H]2O1', '[4*]CC', ['3', '4']], ['[5*]N1CCC1', '[9*]n1cnc2c([14*])nc(N)nc21', ['5', '14']], ['[9*]n1cnc2c([14*])nc(N)nc21', '[3*]O[P@@]1(=O)OC[C@H]2O[C@@H]([13*])[C@](C)(F)[C@@H]2O1', ['9', '13']]] |
COc1cc(C)c([C@@H](C)NC[C@H](O)c2ccc(Cl)c(F)c2)cc1OC | {
"ESOL (logS)": -9.543677200000001,
"LogP": 4.188920000000003,
"Molecular Weight": 367.84800000000007,
"QED": 0.770076732442533
} | C19H23ClFNO3 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(Cl)c(F)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1cc([16*])c(C)cc1[16*]', ['8', '16']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccc(Cl)c(... |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1ccc(/C=C/C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 | {
"ESOL (logS)": -20.71573959999999,
"LogP": 12.048039999999983,
"Molecular Weight": 817.012,
"QED": 0.08999077629780734
} | C50H36N6O2S2 | ['[14*]c1nc(C)c([14*])s1', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C=[7*])cc1', '[6*]C(=O)C=[7*]', '[14*]c1nc(C)c([14*])s1', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)C=[7*]', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[6*]C(=O)C=[7*]', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C=[7*])cc1', ['7', '7']], ['[7*]=Cc1ccc(C=[7*])cc1', '[6*]C(=O)C=[7*]', ['7', '7']], ['[9*]n1nc([14*])cc1[14*]', '[14*]c1nc(C)c([14*])s1', ['9', '14']], ['[9*]n1nc([1... |
O=C(NC1CCN(C(=O)C2CC2)CC1)c1ccsc1 | {
"ESOL (logS)": -4.705644399999999,
"LogP": 1.8788999999999996,
"Molecular Weight": 278.37699999999995,
"QED": 0.9174790141623377
} | C14H18N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
Cc1nc(C)c(CNc2cnn(-c3ccccc3Cl)c2)s1 | {
"ESOL (logS)": -7.033782800000002,
"LogP": 4.211140000000003,
"Molecular Weight": 318.833,
"QED": 0.7832085680637587
} | C15H15ClN4S | ['[14*]c1sc(C)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[14*]c1sc(C)nc1C', ['8', '14']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1Cl', ['9', '16']]] |
CCn1cc(Br)c(C(=O)Nc2ccncc2)n1 | {
"ESOL (logS)": -5.016932,
"LogP": 2.3128,
"Molecular Weight": 295.14,
"QED": 0.944940429433845
} | C11H11BrN4O | ['[8*]CC', '[9*]n1cc(Br)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc(Br)c([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1cc(Br)c([14*])n1', ['8', '9']]] |
O=C(NCc1cc2ccccc2[nH]1)c1cnn(-c2ccccc2)n1 | {
"ESOL (logS)": -6.059100400000001,
"LogP": 2.678600000000001,
"Molecular Weight": 317.35200000000003,
"QED": 0.6074329217250777
} | C18H15N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2ccccc2[nH]1', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc2ccccc2[nH]1', ['8', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccc(OCCN2C(=O)Cc3cc(N)ccc32)c(C)c1 | {
"ESOL (logS)": -6.171350200000001,
"LogP": 2.853740000000001,
"Molecular Weight": 296.37000000000006,
"QED": 0.8826824023872193
} | C18H20N2O2 | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[4*]CCN1C(=O)Cc2cc(N)ccc21'] | [['[3*]O[3*]', '[4*]CCN1C(=O)Cc2cc(N)ccc21', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']]] |
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)C(CC(=O)NCCN2CCOCC2)C1 | {
"ESOL (logS)": -11.231057800000004,
"LogP": 2.155100000000001,
"Molecular Weight": 488.60400000000044,
"QED": 0.5459358518422255
} | C26H37FN4O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C[8*]', '[1*]C(=O)C1=... |
CCC(C)(C)c1ccc(OCCCCCCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O | {
"ESOL (logS)": -13.894048400000004,
"LogP": 5.591000000000005,
"Molecular Weight": 449.6320000000002,
"QED": 0.338137153455246
} | C26H43NO5 | ['[8*]C(C)(C)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCCCCC[4*]', '[5*]N1CCCC(C)C1', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCCCCC[4*]', '[5*]N1CCCC(C)C1', ['4', '5']], ['[8*]C(C)(C)CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)c(F)c2)c1 | {
"ESOL (logS)": -11.057646600000002,
"LogP": 4.691900000000002,
"Molecular Weight": 473.5080000000002,
"QED": 0.34152608553302277
} | C26H24FN5O3 | ['[4*]C([8*])CC', '[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', '[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C([8*])CC', '[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']], ['[1*]C([6... |
CCc1ccccc1OC1CN(CC(C)(C)N2CCOCC2)C1 | {
"ESOL (logS)": -7.5168222,
"LogP": 2.4228000000000005,
"Molecular Weight": 318.4610000000001,
"QED": 0.8041374145966337
} | C19H30N2O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([4*])(C)C', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(CCNc2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)cc1 | {
"ESOL (logS)": -9.041630400000003,
"LogP": 4.549780000000003,
"Molecular Weight": 401.4950000000001,
"QED": 0.5863796880759572
} | C22H19N5OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1nccc(/C(C#N)=C2\\Nc3ccccc3S2)n1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccc(/C(C#N)=C2\\Nc3ccccc3S2)n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cn1nc(COCC2CC2)c2c1CN(C(=O)c1ccnnc1)CC2 | {
"ESOL (logS)": -6.0149816000000005,
"LogP": 1.3352000000000002,
"Molecular Weight": 327.38800000000003,
"QED": 0.8283391117791715
} | C17H21N5O2 | ['[5*]N1CCc2c([14*])nn(C)c2C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[16*]c1ccnnc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c([14*])nn(C)c2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCc2c([14*])nn(C)c2C1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCCCCCCCCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCN | {
"ESOL (logS)": -13.9651374,
"LogP": 2.042700000000001,
"Molecular Weight": 365.52200000000016,
"QED": 0.35622182345542314
} | C19H35N5O2 | ['[4*]CCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)CCN'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCN', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', ['8', '14']]] |
C[C@H](Nc1c(-c2c(F)cc(CCCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F | {
"ESOL (logS)": -11.385699200000001,
"LogP": 4.969900000000003,
"Molecular Weight": 476.88100000000003,
"QED": 0.2824760482858786
} | C20H22ClF5N6 | ['[4*][C@@H](C)C(F)(F)F', '[5*]N[5*]', '[14*]c1c([16*])c(Cl)nc2ncnn12', '[16*]c1cc(F)c([16*])c(F)c1', '[4*]CCCC[8*]', '[5*]N(C)C'] | [['[4*][C@@H](C)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1c([16*])c(Cl)nc2ncnn12', ['5', '14']], ['[4*]CCCC[8*]', '[16*]c1cc(F)c([16*])c(F)c1', ['8', '16']], ['[14*]c1c([16*])c(Cl)nc2ncnn12', '[16*]c1cc(F)c([16*])c(F)c1', ['16', '16']]] |
COc1ccc(-c2nc(CNC(=O)C3CCCCC3)no2)cc1 | {
"ESOL (logS)": -6.952583600000001,
"LogP": 2.9417000000000018,
"Molecular Weight": 315.373,
"QED": 0.9176215110946242
} | C17H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[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', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C#C/C=C\C(O)CCC/C=C\C#CC#CCCCC#CC#CC(O)CO | {
"ESOL (logS)": -8.6585294,
"LogP": 1.8003,
"Molecular Weight": 348.44200000000006,
"QED": 0.46303702238236805
} | C23H24O3 | ['[7*]=CC#C', '[7*]=CCCCC(O)C=[7*]', '[7*]=CC#CC#CCCCC#CC#CC(O)CO'] | [['[7*]=CC#C', '[7*]=CCCCC(O)C=[7*]', ['7', '7']], ['[7*]=CCCCC(O)C=[7*]', '[7*]=CC#CC#CCCCC#CC#CC(O)CO', ['7', '7']]] |
CCOC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)N3CCN(C(C)=O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -11.052318400000008,
"LogP": 4.841100000000005,
"Molecular Weight": 653.6170000000006,
"QED": 0.32926069012966647
} | C28H30F7N3O5S | ['[4*]CC', '[3*]O[3*]', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[4*]C([8*])(C(F)(F)F)C(F)(F)F', '[16*]c... |
NS(=O)(=O)c1cccc(NC(=O)CCc2ccccc2)c1 | {
"ESOL (logS)": -6.2974392,
"LogP": 1.9053,
"Molecular Weight": 304.371,
"QED": 0.8838383799206652
} | C15H16N2O3S | ['[16*]c1cccc(S(N)(=O)=O)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OC3(C(C)(C)O)CC3)CC2)c2ncnn12 | {
"ESOL (logS)": -13.627892400000004,
"LogP": 5.2484000000000055,
"Molecular Weight": 624.7419999999998,
"QED": 0.21480390367527458
} | C35H40N6O5 | ['[8*]CCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nc(=O)o[nH]1', '[15*][C@H]1CC[C@H]([15*])CC1', '[3*]O[3*]', '[15*]C1([15*])CC1', '[8*]C(C)(C)O'] | [['[3*]O[3*]', '[15*]C1([15*])CC1', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[8*]CCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8', '14']], ['[8*]C(C)(C)O', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([... |
CCN(CC)c1ccc(NC(=O)CSc2nc(O)c3c(C)cc(C)nc3n2)cc1 | {
"ESOL (logS)": -9.449763400000002,
"LogP": 3.924240000000003,
"Molecular Weight": 411.5310000000001,
"QED": 0.4495819925437207
} | C21H25N5O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(O)c2c(C)cc(C)nc2n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(O)c... |
CS(=O)(=O)c1ccc(C2=C(c3ccccn3)C(=O)CC2)cc1 | {
"ESOL (logS)": -5.476987600000001,
"LogP": 2.7588000000000017,
"Molecular Weight": 313.3780000000001,
"QED": 0.8737880416769133
} | C17H15NO3S | ['CS(=O)(=O)c1ccc(C2=C(c3ccccn3)C(=O)CC2)cc1'] | [] |
NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(Cl)s2)c1 | {
"ESOL (logS)": -9.3604698,
"LogP": 4.155900000000003,
"Molecular Weight": 492.9440000000002,
"QED": 0.373671664930002
} | C24H17ClN4O4S | ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccccc1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)s1', ['6', '14']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], [... |
O=C(NCCC1=CCCCC1)c1cncn1-c1ccc(F)cc1 | {
"ESOL (logS)": -7.5069022000000025,
"LogP": 3.631700000000003,
"Molecular Weight": 313.37600000000003,
"QED": 0.8568595155787269
} | C18H20FN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1', '[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cc1nc2n(n1)C(C(=O)NCC1CCCO1)CC(=O)N2 | {
"ESOL (logS)": -3.115622599999999,
"LogP": -0.2349799999999999,
"Molecular Weight": 279.2999999999999,
"QED": 0.7957747013894129
} | C12H17N5O3 | ['[1*]C(=O)C1CC(=O)Nc2nc(C)nn21', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C1CC(=O)Nc2nc(C)nn21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
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