smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(/C=C/c2cc(O)cc(O)c2)nc2ccccc2c1=O | {
"ESOL (logS)": -9.256145800000006,
"LogP": 6.973020000000007,
"Molecular Weight": 526.6360000000002,
"QED": 0.24897350589061087
} | C35H30N2O3 | ['[16*]c1ccc(C#Cc2ccc([16*])c(C)c2)cc1', '[8*]C(C)(C)C', '[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1cc(O)cc(O)c1'] | [['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1cc(O)cc(O)c1', ['7', '7']], ['[8*]C(C)(C)C', '[16*]c1ccc(C#Cc2ccc([16*])c(C)c2)cc1', ['8', '16']], ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[16*]c1ccc(C#Cc2ccc([16*])c(C)c2)cc1', ['9', '16']]] |
OC(c1ccccc1)c1cnccc1C(F)(F)F | {
"ESOL (logS)": -4.696705600000001,
"LogP": 3.182100000000002,
"Molecular Weight": 253.22299999999996,
"QED": 0.8911973252231602
} | C13H10F3NO | ['[8*]C([8*])O', '[16*]c1ccccc1', '[16*]c1ccncc1[16*]', '[8*]C(F)(F)F'] | [['[8*]C([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccncc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccncc1[16*]', ['8', '16']]] |
Cc1cc(NCC2CCN(C)CC2)c2cccc(C(N)=O)c2n1 | {
"ESOL (logS)": -5.850352,
"LogP": 2.3958199999999996,
"Molecular Weight": 312.41700000000003,
"QED": 0.9091748762987275
} | C18H24N4O | ['[16*]c1cc(C)nc2c([16*])cccc12', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCN(C)CC1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)nc2c([16*])cccc12', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cc(C)nc2c([16*])cccc12', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCN(C)CC1', ['8', '15']]] |
CCN(Cc1ccccc1C)C(=O)NCc1ccncc1 | {
"ESOL (logS)": -7.065608600000001,
"LogP": 3.1217200000000016,
"Molecular Weight": 283.37499999999994,
"QED": 0.916018342124887
} | C17H21N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CNC(=O)CCCCCCCN([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1 | {
"ESOL (logS)": -12.1938376,
"LogP": 2.10532,
"Molecular Weight": 431.53000000000014,
"QED": 0.2662854775069534
} | C19H30FN3O5S | ['[5*]NC', '[1*]C(=O)CCCCCCC[4*]', '[5*]N([5*])[5*]', '[4*][C@H](C)C(=O)NO', '[12*]S(=O)(=O)c1ccc(F)c(C)c1'] | [['[1*]C(=O)CCCCCCC[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)CCCCCCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@H](C)C(=O)NO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(F)c(C)c1', ['5', '12']]] |
COc1cc(C(=O)Nc2ccccc2OC(F)(F)F)on1 | {
"ESOL (logS)": -6.063172600000001,
"LogP": 2.8341000000000003,
"Molecular Weight": 302.208,
"QED": 0.93974143418353
} | C12H9F3N2O4 | ['[3*]OC', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([14*])on1', ['3', '14']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']]] |
N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)O | {
"ESOL (logS)": -18.265598800000003,
"LogP": 5.280200000000004,
"Molecular Weight": 664.0440000000003,
"QED": 0.13385894972043522
} | C31H35ClNO11P | ['[4*]C[C@H](N)C(=O)O', '[3*]OP(=O)(O)O[3*]', '[13*][C@H]1OCCC[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OP(=O)(O)O[3*]', '[4*]C[C@H](N)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[13*][C@H]1OCCC[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[1... |
CC(=O)N(C)Cc1cccc(NC(=O)NCc2ccc(C)cc2C)c1 | {
"ESOL (logS)": -7.650689000000002,
"LogP": 3.6034400000000026,
"Molecular Weight": 339.4390000000001,
"QED": 0.8741164816064968
} | C20H25N3O2 | ['[1*]C(C)=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ... |
CSc1nc(N)nc(-c2ccc3c4c(cc(Cl)cc24)COC3)n1 | {
"ESOL (logS)": -5.314012400000003,
"LogP": 3.6795000000000018,
"Molecular Weight": 344.82700000000017,
"QED": 0.7147122604957231
} | C16H13ClN4OS | ['[11*]SC', '[14*]c1nc([14*])nc(N)n1', '[16*]c1ccc2c3c(cc(Cl)cc13)COC2'] | [['[11*]SC', '[14*]c1nc([14*])nc(N)n1', ['11', '14']], ['[14*]c1nc([14*])nc(N)n1', '[16*]c1ccc2c3c(cc(Cl)cc13)COC2', ['14', '16']]] |
CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1 | {
"ESOL (logS)": -8.675787200000002,
"LogP": 3.8057000000000025,
"Molecular Weight": 407.45100000000014,
"QED": 0.4907979703626912
} | C21H17N3O4S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
Cc1cc(C(c2ccc(C(C)(C)C)cc2)N2CCN(C)CC2)sn1 | {
"ESOL (logS)": -6.500014600000002,
"LogP": 4.085820000000003,
"Molecular Weight": 343.5400000000001,
"QED": 0.8367657728090758
} | C20H29N3S | ['[14*]c1cc(C)ns1', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', '[5*]N1CCN(C)CC1'] | [['[4*]C([8*])[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1cc(C)ns1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(NC(=O)c2onc(C)c2Cl)c(OC)cc1Cl | {
"ESOL (logS)": -6.6995326,
"LogP": 3.5593200000000014,
"Molecular Weight": 331.155,
"QED": 0.9272120315623862
} | C13H12Cl2N2O4 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1onc(C)c1Cl', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1Cl', ['6', '14']]] |
Cn1ccsc1=NC(=O)C1CCN(C(=O)c2ccco2)CC1 | {
"ESOL (logS)": -4.0155522,
"LogP": 1.6592999999999998,
"Molecular Weight": 319.3860000000001,
"QED": 0.8452113970347251
} | C15H17N3O3S | ['[6*]C(=O)N=c1sccn1C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C(=O)N=c1sccn1C', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCOC(=O)CCC(C)NC(=O)C1OCCC1C | {
"ESOL (logS)": -6.338867999999999,
"LogP": 1.2593999999999999,
"Molecular Weight": 257.3299999999999,
"QED": 0.7275222191699371
} | C13H23NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1OCCC1C'] | [['[1*]C(=O)CCC([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1OCCC1C', ['6', '13']]] |
C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O | {
"ESOL (logS)": -14.223378400000007,
"LogP": 6.838700000000006,
"Molecular Weight": 484.6770000000003,
"QED": 0.3312741279939692
} | C30H44O5 | ['[15*][C@]1(C)[C@@H]2CC[C@]3(C)C(=C2C=C[C@H]1C(=C)C)CC[C@]3([15*])C', '[8*][C@H](C)CC(=O)C[C@@H](C)C(=O)O', '[8*]CCC(=O)O'] | [['[8*][C@H](C)CC(=O)C[C@@H](C)C(=O)O', '[15*][C@]1(C)[C@@H]2CC[C@]3(C)C(=C2C=C[C@H]1C(=C)C)CC[C@]3([15*])C', ['8', '15']], ['[8*]CCC(=O)O', '[15*][C@]1(C)[C@@H]2CC[C@]3(C)C(=C2C=C[C@H]1C(=C)C)CC[C@]3([15*])C', ['8', '15']]] |
COC(=O)Nc1cccc(NCc2cn[nH]c2-c2cccc(C)c2)c1 | {
"ESOL (logS)": -7.794226600000001,
"LogP": 4.175520000000002,
"Molecular Weight": 336.39500000000004,
"QED": 0.6530313876290783
} | C19H20N4O2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1[nH]ncc1[16*]', '[16*]c1cccc(C)c1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1[nH]ncc1[16*]', ['8', '16']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1cccc(... |
O=C(CCn1cnc2ccccc21)Nc1ccc(N2CCCC2=O)cc1 | {
"ESOL (logS)": -7.381014200000002,
"LogP": 3.1919000000000013,
"Molecular Weight": 348.4060000000002,
"QED": 0.7698806756329275
} | C20H20N4O2 | ['[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc21', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(F)cc(F)c2)[C@@H]1C | {
"ESOL (logS)": -12.623165600000005,
"LogP": 5.739120000000006,
"Molecular Weight": 619.6000000000003,
"QED": 0.26351976422725143
} | C32H28F3N5O5 | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[16*]c1ccc([16*])c(C)c1', '[6*]C(=O)O', '[14*]c1ncc([16*])c([14*])n1', '[5*]N1CC(F)C1', '[8*]C[8*]', '[10*]N1C(=O)O[C@H]([13*])[C@@H]1C', '[16*]c1cc(F)cc(F)c1'] | [['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[5*]N1CC(F)C1', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[8*]C[8*]', '[10*]N1C(=O)O[C@H]([13*])[C@@H]1C', ['8', '10']], ['[8*]C[8*]', '[14*]c1ncc([16*])c([14*])n1', ['8', '14']], ['[10*]N1C(=O)O[C@H]([... |
O=C(CCSc1nc2cc(Cl)ccc2o1)N1CCC1 | {
"ESOL (logS)": -6.389320800000002,
"LogP": 3.195700000000002,
"Molecular Weight": 296.7790000000001,
"QED": 0.8129782310691722
} | C13H13ClN2O2S | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1nc2cc(Cl)ccc2o1', '[5*]N1CCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2cc(Cl)ccc2o1', ['11', '14']]] |
CC(C)c1ccsc1C(=O)C(C#N)c1ccccn1 | {
"ESOL (logS)": -6.578858800000002,
"LogP": 3.756580000000003,
"Molecular Weight": 270.35699999999997,
"QED": 0.7948151757480515
} | C15H14N2OS | ['[8*]C(C)C', '[14*]c1sccc1[16*]', '[6*]C(=O)C([8*])C#N', '[14*]c1ccccn1'] | [['[6*]C(=O)C([8*])C#N', '[14*]c1sccc1[16*]', ['6', '14']], ['[6*]C(=O)C([8*])C#N', '[14*]c1ccccn1', ['8', '14']], ['[8*]C(C)C', '[14*]c1sccc1[16*]', ['8', '16']]] |
O=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl | {
"ESOL (logS)": -7.096321600000001,
"LogP": 2.9098000000000006,
"Molecular Weight": 341.7980000000001,
"QED": 0.6677111394647307
} | C18H16ClN3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cc2cc[nH]c(=O)c2cc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2cc[nH]c(=O)c2cc1Cl', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCNC(=O)CN1C(=O)CNc2cc(F)ccc21 | {
"ESOL (logS)": -5.887067999999999,
"LogP": 1.5004999999999997,
"Molecular Weight": 279.315,
"QED": 0.8029797673212458
} | C14H18FN3O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)CNc2cc(F)ccc21'] | [['[1*]C(=O)CN1C(=O)CNc2cc(F)ccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']]] |
CN(C)C(=O)CN(C)C(=O)c1ccccc1Cc1ccccc1 | {
"ESOL (logS)": -6.8681494,
"LogP": 2.4376000000000007,
"Molecular Weight": 310.397,
"QED": 0.8508736207012872
} | C19H22N2O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OCCNC(C#N)c2ccccn2)cc1 | {
"ESOL (logS)": -7.8444446,
"LogP": 2.32348,
"Molecular Weight": 283.331,
"QED": 0.7898471455472564
} | C16H17N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C([8*])C#N', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[14*]c1ccccn1', ['8', '14']]] |
COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 | {
"ESOL (logS)": -9.701128400000002,
"LogP": 1.6534199999999988,
"Molecular Weight": 465.3990000000002,
"QED": 0.3215850024649686
} | C20H24N3O8P | ['[3*]OC', '[1*]C(=O)C(C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[13*][C@@H]1C=C[C@H]([13*])O1', '[9*]n1cc(C)c(=O)[nH]c1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)NP(=O)(O[3*])O[3*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C(C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1C=C[C@H]([13*])O1', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@@H]1C=C[C@H]([13*])O1', ['9', '1... |
CCc1ccccc1CNC(=O)C[C@@H]1SC(N)=NC1=O | {
"ESOL (logS)": -5.7140911999999995,
"LogP": 1.212,
"Molecular Weight": 291.376,
"QED": 0.853773495380059
} | C14H17N3O2S | ['[8*]CC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*][C@@H]1SC(N)=NC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1SC(N)=NC1=O', ['8', '13']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCCOCc1cn(-c2ccc(Cl)cc2)nn1 | {
"ESOL (logS)": -7.7031748,
"LogP": 3.237400000000002,
"Molecular Weight": 265.744,
"QED": 0.7530478192125448
} | C13H16ClN3O | ['[4*]CCCC', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1CC=C1COC(=O)[C@@H]12 | {
"ESOL (logS)": -2.5726226000000003,
"LogP": 2.2929000000000004,
"Molecular Weight": 250.33799999999997,
"QED": 0.5298052374827238
} | C15H22O3 | ['CC1(C)C[C@H](O)C[C@]2(C)[C@H]3C(=O)OCC3=CC[C@@H]12'] | [] |
Cc1ccccc1-c1nn(-c2ccccc2)cc1/C=C(\C#N)C(=O)[O-] | {
"ESOL (logS)": -6.083674200000001,
"LogP": 2.5046,
"Molecular Weight": 328.3510000000001,
"QED": 0.5441242971532266
} | C20H14N3O2- | ['[16*]c1ccccc1C', '[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', '[7*]=C(C#N)C(=O)[O-]'] | [['[7*]=Cc1cn([9*])nc1[14*]', '[7*]=C(C#N)C(=O)[O-]', ['7', '7']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1C', ['14', '16']]] |
COCc1nn2c(C)cc(C)nc2c1-c1ccc(OC)cc1 | {
"ESOL (logS)": -6.309547800000002,
"LogP": 3.168140000000002,
"Molecular Weight": 297.35800000000006,
"QED": 0.7419143346879786
} | C17H19N3O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1nn2c(C)cc(C)nc2c1[16*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nn2c(C)cc(C)nc2c1[16*]', ['8', '14']], ['[14*]c1nn2c(C)cc(C)nc2c1[16*]', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC1CCCCC1CNC(=O)c1ccc(F)c(N)c1 | {
"ESOL (logS)": -5.3022528,
"LogP": 2.9640000000000004,
"Molecular Weight": 264.344,
"QED": 0.8246032954000566
} | C15H21FN2O | ['[15*]C1CCCCC1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(N)c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1C', ['8', '15']]] |
CC1Cc2nc(N)nn2CC1c1cnn(Cc2ccccc2)c1 | {
"ESOL (logS)": -4.8211048,
"LogP": 2.0810999999999997,
"Molecular Weight": 308.389,
"QED": 0.8036422994008632
} | C17H20N6 | ['[15*]C1Cn2nc(N)nc2CC1C', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[15*]C1Cn2nc(N)nc2CC1C', '[9*]n1cc([16*])cn1', ['15', '16']]] |
Cn1nccc1C(=O)Nc1cnn(-c2ccccc2Br)c1 | {
"ESOL (logS)": -5.4613436,
"LogP": 2.6206000000000005,
"Molecular Weight": 346.188,
"QED": 0.7929611148756736
} | C14H12BrN5O | ['[14*]c1ccnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1Br', ['9', '16']]] |
COc1ccc(C(C)NC(=O)Nc2ccc(F)cc2C#N)cc1F | {
"ESOL (logS)": -6.872697800000003,
"LogP": 3.727780000000002,
"Molecular Weight": 331.32200000000006,
"QED": 0.8963328776223456
} | C17H15F2N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1C#N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C#N', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
Cc1cc(NC(=O)C(C)Sc2cccc(N)c2)no1 | {
"ESOL (logS)": -5.748811399999999,
"LogP": 2.68452,
"Molecular Weight": 277.349,
"QED": 0.6630290827322998
} | C13H15N3O2S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[16*]c1cccc(N)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[11*]S[11*]', '[16*]c1cccc(N)c1', ['11', '16']]] |
c1cncc(C2COC3(CCCN(c4cnccn4)C3)C2)c1 | {
"ESOL (logS)": -4.348779800000001,
"LogP": 2.4147000000000007,
"Molecular Weight": 296.3740000000001,
"QED": 0.8515833264069215
} | C17H20N4O | ['[16*]c1cccnc1', '[5*]N1CCCC2(CC([15*])CO2)C1', '[14*]c1cnccn1'] | [['[5*]N1CCCC2(CC([15*])CO2)C1', '[14*]c1cnccn1', ['5', '14']], ['[5*]N1CCCC2(CC([15*])CO2)C1', '[16*]c1cccnc1', ['15', '16']]] |
Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)cs1 | {
"ESOL (logS)": -10.488652400000003,
"LogP": 6.197220000000004,
"Molecular Weight": 435.54900000000004,
"QED": 0.36659415353388736
} | C23H18FN3OS2 | ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']], ['[14*]c1csc(C)n1', '... |
CCOc1ccc(OCCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1 | {
"ESOL (logS)": -13.903799000000003,
"LogP": 4.517160000000004,
"Molecular Weight": 451.61100000000016,
"QED": 0.4388322193939833
} | C27H37N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC(O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[16*]c1ccccc1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ... |
O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccccc1)N1CCN(CCO)CC1 | {
"ESOL (logS)": -10.693791400000004,
"LogP": 3.860700000000003,
"Molecular Weight": 477.99200000000036,
"QED": 0.4818847566215395
} | C27H28ClN3O3 | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ... |
Cc1ncc(S(C)(=O)=O)c(NCC2CCCO2)n1 | {
"ESOL (logS)": -4.511355,
"LogP": 0.7794199999999998,
"Molecular Weight": 271.342,
"QED": 0.8712237823198
} | C11H17N3O3S | ['[14*]c1nc(C)ncc1S(C)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)ncc1S(C)(=O)=O', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
O=C(Nc1nnc(-c2ccncc2)o1)c1ccccc1 | {
"ESOL (logS)": -4.816669000000001,
"LogP": 2.3839000000000006,
"Molecular Weight": 266.26000000000005,
"QED": 0.7867321926706539
} | C14H10N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccncc1', ['14', '16']]] |
CC1(C)COC(c2ccccc2Cl)CN1C(=O)c1ccnnc1 | {
"ESOL (logS)": -5.080227600000001,
"LogP": 3.122300000000001,
"Molecular Weight": 331.803,
"QED": 0.8480703955157444
} | C17H18ClN3O2 | ['[5*]N1CC([13*])OCC1(C)C', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[16*]c1ccnnc1'] | [['[1*]C([6*])=O', '[5*]N1CC([13*])OCC1(C)C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']], ['[5*]N1CC([13*])OCC1(C)C', '[16*]c1ccccc1Cl', ['13', '16']]] |
Cc1ccc(CN2CCOC3C(OCC4CCOCC4)CCC32)cc1 | {
"ESOL (logS)": -7.415107200000002,
"LogP": 3.170020000000002,
"Molecular Weight": 345.4830000000002,
"QED": 0.8201377547905635
} | C21H31NO3 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Nc1c(Br)c(=O)[nH]c(=O)n1COCCO | {
"ESOL (logS)": -3.2165345999999997,
"LogP": -1.1523000000000003,
"Molecular Weight": 280.07800000000003,
"QED": 0.6029467746730204
} | C7H10BrN3O4 | ['[9*]n1c(N)c(Br)c(=O)[nH]c1=O', '[3*]OC[8*]', '[4*]CCO'] | [['[3*]OC[8*]', '[4*]CCO', ['3', '4']], ['[3*]OC[8*]', '[9*]n1c(N)c(Br)c(=O)[nH]c1=O', ['8', '9']]] |
Cc1cc(S(=O)(=O)NCCC(C)C)cnc1NC1CC1 | {
"ESOL (logS)": -7.909922400000001,
"LogP": 2.2887200000000005,
"Molecular Weight": 297.4240000000001,
"QED": 0.8097989712296707
} | C14H23N3O2S | ['[12*]S(=O)(=O)c1cnc([14*])c(C)c1', '[5*]N[5*]', '[4*]CCC(C)C', '[5*]N[5*]', '[15*]C1CC1'] | [['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnc([14*])c(C)c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnc([14*])c(C)c1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CC(C)c1csc(NC(=O)c2ccc3c(c2)OCCO3)n1 | {
"ESOL (logS)": -5.623800200000002,
"LogP": 3.290000000000001,
"Molecular Weight": 304.3710000000001,
"QED": 0.9449535345062384
} | C15H16N2O3S | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1ncc(NCc2cc(F)c(F)cc2F)cc1C(N)=O | {
"ESOL (logS)": -6.4714856,
"LogP": 2.2184999999999997,
"Molecular Weight": 311.26300000000003,
"QED": 0.8301157584417427
} | C14H12F3N3O2 | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)c(F)cc1F', '[6*]C(N)=O'] | [['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncc([16*])cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
CC(C)(O)C1CCCN1C(=O)NCc1ccco1 | {
"ESOL (logS)": -4.380781799999999,
"LogP": 1.7245,
"Molecular Weight": 252.314,
"QED": 0.8605485687469349
} | C13H20N2O3 | ['[8*]C(C)(C)O', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)O', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)... | {
"ESOL (logS)": -64.16828340000006,
"LogP": -8.58195999999989,
"Molecular Weight": 2401.760999999999,
"QED": 0.011087443638697255
} | C111H169N31O29 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C'... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]... |
CCc1ccc(CNc2cnn(C)c(=O)c2Cl)s1 | {
"ESOL (logS)": -5.845371800000001,
"LogP": 2.6697000000000006,
"Molecular Weight": 283.784,
"QED": 0.9383367530939235
} | C12H14ClN3OS | ['[8*]CC', '[14*]c1ccc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cnn(C)c(=O)c1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c(=O)c1Cl', ['5', '16']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']]] |
CCCCOC(=O)c1cc(S(N)(=O)=O)ccc1OC | {
"ESOL (logS)": -6.4841744,
"LogP": 1.2995,
"Molecular Weight": 287.33700000000005,
"QED": 0.6281441944625702
} | C12H17NO5S | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]OC', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['6', '16']]] |
COc1cc2c(cc1NC(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)oc1ccccc12 | {
"ESOL (logS)": -9.142757600000003,
"LogP": 4.773100000000004,
"Molecular Weight": 482.5330000000002,
"QED": 0.4425831455551095
} | C25H23FN2O5S | ['[3*]OC', '[16*]c1cc2oc3ccccc3c2cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2oc3ccccc3c2cc1[16*]', ['3', '16']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc2oc3ccccc3c2cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
COc1ccc(N2CCN(CC(=O)Nc3cccnc3)C2=O)cc1 | {
"ESOL (logS)": -6.475074200000001,
"LogP": 1.9708999999999997,
"Molecular Weight": 326.35600000000005,
"QED": 0.9114168385613386
} | C17H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1CCN([10*])C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCOC(=O)CN(C(=O)c1cc2cc(Cl)ccc2o1)C1CC1 | {
"ESOL (logS)": -7.320869000000002,
"LogP": 3.2539000000000016,
"Molecular Weight": 321.76000000000016,
"QED": 0.7930887812514085
} | C16H16ClNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2o1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2o1', ['6', '14']]] |
Fc1ccccc1Cn1nnc2c(NC3CCCC3)nc(-c3ccccc3)nc21 | {
"ESOL (logS)": -8.277416000000002,
"LogP": 4.430200000000003,
"Molecular Weight": 388.4500000000001,
"QED": 0.5477273357241624
} | C22H21FN6 | ['[16*]c1ccccc1F', '[8*]C[8*]', '[9*]n1nnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[9*]n1nnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]C[8*]', '[9*]n1nnc2c([14*])nc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[9*]n1nnc2c([14*])nc([14*])nc21', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1 | {
"ESOL (logS)": -7.537852600000001,
"LogP": 2.778780000000001,
"Molecular Weight": 296.326,
"QED": 0.889406759217751
} | C17H16N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CC#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(NC(=O)NCc1ccc(F)cc1)c1ccc(OC)cc1 | {
"ESOL (logS)": -8.361955200000002,
"LogP": 3.7848000000000024,
"Molecular Weight": 316.3760000000001,
"QED": 0.8517722398852707
} | C18H21FN2O2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '1... |
CCOc1cc(C(=O)O[C@@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(OCC)c1OCC | {
"ESOL (logS)": -16.943891400000005,
"LogP": 5.827500000000006,
"Molecular Weight": 612.6720000000001,
"QED": 0.20527688207131795
} | C33H40O11 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@H]1Oc2cc([16*])cc([16*])c2C[C@H]1[15*]', '[3*]OC', '[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1Oc2cc([16*])cc([16*])c2C[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[13*][C@... |
CN([C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O)S(=O)(=O)c1cn(C)cn1 | {
"ESOL (logS)": -4.623244200000001,
"LogP": 0.39179999999999976,
"Molecular Weight": 339.4210000000001,
"QED": 0.8697488077315882
} | C14H21N5O3S | ['[5*]N([5*])C', '[15*][C@@H]1CCC[C@@H]([15*])C1O', '[9*]n1ccnc1', '[12*]S(=O)(=O)c1cn(C)cn1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[5*]N([5*])C', '[15*][C@@H]1CCC[C@@H]([15*])C1O', ['5', '15']], ['[9*]n1ccnc1', '[15*][C@@H]1CCC[C@@H]([15*])C1O', ['9', '15']]] |
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2 | {
"ESOL (logS)": -9.6202058,
"LogP": 1.233119999999999,
"Molecular Weight": 569.5710000000001,
"QED": 0.21188440313983206
} | C27H31N5O9 | ['[3*]OC', '[16*]c1c([16*])c(O)c2c(c1C)COC2=O', '[7*]=CC[8*]', '[1*]C(=O)CCC(=[7*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(N)ncnc21'] | [['[1*]C(=O)CCC(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1c([16*])c(O)c2c(c1C)COC2=O', ['3', '16']], ['[7*]=CC[8*]', '[1*]C(=O)CCC(=[7*])C', ['7', '7']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[7*]=CC[8*]', '[16*]c1c([16*])c(O)c2c(... |
CSCC[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O | {
"ESOL (logS)": -38.15726230000002,
"LogP": -6.089889999999974,
"Molecular Weight": 1679.0150000000008,
"QED": 0.012690552433374169
} | C73H115N25O17S2 | ['[11*]SC', '[1*]C(=O)[C@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCC(=O)N1', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]... | [['[1*]C(=O)[C@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC[4*]', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1',... |
C[C@@H](NS(C)(=O)=O)C(=O)N(CCc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.2900024,
"LogP": 2.2,
"Molecular Weight": 346.452,
"QED": 0.8356956609479337
} | C18H22N2O3S | ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(F)cc1Cl | {
"ESOL (logS)": -6.476842000000001,
"LogP": 4.249900000000002,
"Molecular Weight": 333.7750000000001,
"QED": 0.7792001216959203
} | C15H9ClFN3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccccn1', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
Br.COC[C@]12CN(C)C3[C@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 | {
"ESOL (logS)": -9.714929200000002,
"LogP": 0.8359000000000023,
"Molecular Weight": 712.6310000000002,
"QED": 0.32771527866619166
} | C33H46BrNO11 | ['Br', '[3*]OC', '[4*]C[8*]', '[15*][C@@H]1[C@@H]2[C@]3([15*])CN(C)C4[C@@H]1[C@]1([15*])[C@H]5[C@@H]([15*])[C@](O)(C[C@H]5[C@@]42[C@@H]([15*])C[C@H]3O)[C@@H]([15*])[C@@H]1O', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[15*][C@@H]1[C@@H]2[C@]3([15*])CN(C)C4[C@@H]1[C@]1([15*])[C@H]5[C@@H]([15*])[C@](O)(C[C@H]5[C@@]42[C@@H]([15*])C[C@H]3O)[C@@H]([15*])[C@@H]1O', ['3', '15']], ['[3*]OC', '[15*][C@@H]1[C@... |
COc1cc2c(cc1NC(=O)C(C)N1CCN(C/C=C/c3ccccc3)CC1)oc1ccccc12 | {
"ESOL (logS)": -10.844565000000003,
"LogP": 5.2526000000000055,
"Molecular Weight": 469.5850000000002,
"QED": 0.4005286405735682
} | C29H31N3O3 | ['[3*]OC', '[16*]c1cc2oc3ccccc3c2cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2oc3ccccc3c2cc1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2oc3ccccc3c2cc1[16*]', ['5', '16']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']... |
O=c1[nH]c2[nH]ncc2c2nc(-c3cccc(Cl)c3)nn12 | {
"ESOL (logS)": -2.912437399999999,
"LogP": 1.6142999999999992,
"Molecular Weight": 286.682,
"QED": 0.555967855265555
} | C12H7ClN6O | ['[14*]c1nc2c3cn[nH]c3[nH]c(=O)n2n1', '[16*]c1cccc(Cl)c1'] | [['[14*]c1nc2c3cn[nH]c3[nH]c(=O)n2n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CC(=O)N[C@@H]1CSSC[C@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](CC(=O)NCCCC[C@H](C(=O)N3CCC[C@@H]3C(=O)N[C@H](C(N)=O)C(C)C)NC2=O)NC1=O | {
"ESOL (logS)": -16.23674979999999,
"LogP": -2.4269000000000087,
"Molecular Weight": 1311.5639999999999,
"QED": 0.024009834968022163
} | C60H82N18O12S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]2CC(=O)NCCCC[C@H]([13*])NC(=O)[C@@H](CSSC[C@@H]([15*])C(=O)N2)NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]CCCN=C(N)N', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1c[nH]cn1', '[1*]C([6*])=O', '[5*]N1C... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(N)=O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]2CC(=O)NCCCC[C@H]([13*])NC(=O)[C@@H](CSSC[C@@H]([15*])C(=O)N2)NC(=O)[... |
COc1ccccc1CCNC(=O)Cc1c[nH]c2ccccc12 | {
"ESOL (logS)": -7.867039200000001,
"LogP": 3.0779000000000014,
"Molecular Weight": 308.38100000000003,
"QED": 0.7350710365428416
} | C19H20N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C(Nc1cnn(CC2CC2)c1)c1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -6.886026800000002,
"LogP": 3.8522000000000025,
"Molecular Weight": 310.18399999999997,
"QED": 0.9320660040191675
} | C14H13Cl2N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[15*]C1CC1', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1ccc(/C(=N/O)NCC2CCCO2)c(OCc2ccccn2)n1 | {
"ESOL (logS)": -7.303978399999999,
"LogP": 2.26842,
"Molecular Weight": 342.399,
"QED": 0.36227101143970025
} | C18H22N4O3 | ['[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', '[4*]C[8*]', '[13*]C1CCCO1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', ['3', '14']], ['[4*]C[8*]', '[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC1CCCN(C(=O)CSc2nc(-c3ccccc3)cn2N)C1 | {
"ESOL (logS)": -6.099968400000002,
"LogP": 2.6145000000000005,
"Molecular Weight": 330.4570000000001,
"QED": 0.6912369711933146
} | C17H22N4OS | ['[5*]N1CCCC(C)C1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cn(N)c([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1cn(N)c([14*])n1', ['11', '14']], ['[14*]c1cn(N)c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1noc(C)c1CC(=O)NC1CC(=O)N(CC2CCCCC2)C1 | {
"ESOL (logS)": -6.620022600000001,
"LogP": 2.13134,
"Molecular Weight": 333.43200000000024,
"QED": 0.8955172593265633
} | C18H27N3O3 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cn1cc(NC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cn1 | {
"ESOL (logS)": -4.608027,
"LogP": 1.5364999999999998,
"Molecular Weight": 329.36000000000007,
"QED": 0.893797613797632
} | C16H19N5O3 | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(OCC(=O)Nc2cccc(SC)c2)cc1 | {
"ESOL (logS)": -7.9947726,
"LogP": 3.4346000000000014,
"Molecular Weight": 303.38300000000004,
"QED": 0.8305543077494666
} | C16H17NO3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[11*]SC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
CN(C)S(=O)(=O)c1ccc(O)c(NC(=O)C2CCOCC2)c1 | {
"ESOL (logS)": -5.008806,
"LogP": 1.0076,
"Molecular Weight": 328.39000000000016,
"QED": 0.8042313452440494
} | C14H20N2O5S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(O)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(O)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']]] |
O=C(O)c1ccc(NC(=O)c2nc3ccccc3nc2Oc2ccc(OC(F)(F)F)cc2)cn1 | {
"ESOL (logS)": -9.541956600000002,
"LogP": 4.666200000000002,
"Molecular Weight": 470.3630000000001,
"QED": 0.4169179116552469
} | C22H13F3N4O5 | ['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccccc2nc1[14*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc2ccccc2nc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]... |
CC(=O)C1=C(O)/C(=C(\O)Nc2cccc(NC(=O)C(C)C)c2)C(=O)OC1=O | {
"ESOL (logS)": -6.2956368000000005,
"LogP": 1.9470999999999998,
"Molecular Weight": 374.34900000000016,
"QED": 0.20135817523015662
} | C18H18N2O7 | ['[5*]N/C(O)=C1\\C(=O)OC(=O)C(C(C)=O)=C1O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N/C(O)=C1\\C(=O)OC(=O)C(C(C)=O)=C1O', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CCn1cnnc1CNC(=O)Nc1cc(C#N)ccc1OC(C)C | {
"ESOL (logS)": -7.223436599999999,
"LogP": 2.27858,
"Molecular Weight": 328.3760000000001,
"QED": 0.8461210312615812
} | C16H20N6O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']... |
COc1cc(C)ccc1NC(=O)CCNS(C)(=O)=O | {
"ESOL (logS)": -6.2146832,
"LogP": 0.88142,
"Molecular Weight": 286.353,
"QED": 0.8128068691479193
} | C12H18N2O4S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']]] |
CN(CCCC1CCCO1)C(=O)Nc1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -7.643949000000001,
"LogP": 2.513000000000001,
"Molecular Weight": 340.4450000000001,
"QED": 0.863194029953239
} | C16H24N2O4S | ['[5*]N([5*])C', '[4*]CCC[8*]', '[13*]C1CCCO1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[4*]CCC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(C)cc1 | {
"ESOL (logS)": -8.597506200000002,
"LogP": 3.6351200000000023,
"Molecular Weight": 401.5130000000002,
"QED": 0.6811618009844617
} | C19H19N3O3S2 | ['[8*]CC', '[8*]CS(=O)(=O)c1sc([14*])nc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[8*]CS(=O)(=O)c1sc([14*])nc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[8*]CC', '[8*]CS(=O)(=O)c1sc([14*])nc1[14*]', ['8', '14']], ['[8*]CS(=O)(=O)c1sc([14*])nc1[14*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1cccc(C)c1NC(=O)C1CCCN(c2cnccn2)C1 | {
"ESOL (logS)": -5.512066400000001,
"LogP": 2.9485400000000013,
"Molecular Weight": 310.401,
"QED": 0.9467127926254436
} | C18H22N4O | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1cnccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
N#Cc1ccc(-c2nn3c(C#N)nnc3s2)cc1Cl | {
"ESOL (logS)": -3.3128062,
"LogP": 2.24956,
"Molecular Weight": 286.707,
"QED": 0.6840307275374544
} | C11H3ClN6S | ['[16*]c1ccc(C#N)c(Cl)c1', '[14*]c1nn2c(C#N)nnc2s1'] | [['[14*]c1nn2c(C#N)nnc2s1', '[16*]c1ccc(C#N)c(Cl)c1', ['14', '16']]] |
Cc1cccc(N)c1S(=O)(=O)NC(C)CCC(C)C | {
"ESOL (logS)": -7.4019736,
"LogP": 2.680220000000001,
"Molecular Weight": 284.425,
"QED": 0.78884845293745
} | C14H24N2O2S | ['[12*]S(=O)(=O)c1c(C)cccc1N', '[5*]N[5*]', '[4*]C(C)CCC(C)C'] | [['[4*]C(C)CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)cccc1N', ['5', '12']]] |
CC(C)n1ccnc1CN1CCCN(C(=O)c2nccnc2N)CC1 | {
"ESOL (logS)": -5.147406,
"LogP": 1.1843000000000001,
"Molecular Weight": 343.43500000000006,
"QED": 0.8960375889494897
} | C17H25N7O | ['[8*]C(C)C', '[9*]n1ccnc1[14*]', '[4*]C[8*]', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1nccnc1N'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccnc1N', ['6', '14']], ['[8*]C(C)C', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']]] |
CC12CC34CNCC35CC1(C)C(C)(C5)C2(C)C4.Cl | {
"ESOL (logS)": -3.6518788000000013,
"LogP": 3.624200000000003,
"Molecular Weight": 267.84399999999994,
"QED": 0.706875920243953
} | C16H26ClN | ['CC12CC34CNCC35CC1(C)C(C)(C5)C2(C)C4', 'Cl'] | [] |
COC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O | {
"ESOL (logS)": -5.127477,
"LogP": 0.7259999999999989,
"Molecular Weight": 397.4350000000002,
"QED": 0.6029253699578538
} | C20H23N5O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1CC(C)Cn2c1nc1c2c(=O)n([9*])c(=O)n1C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CC(C)Cn2c1nc1c2c(=O)n([9*])c(=O)n1C', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CC(C)Cn2c1nc1c2c(=O)n([9*])c(=O)n1C', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)C(=O)Nc1ccc(OCC(=O)N(C)Cc2cccs2)cc1 | {
"ESOL (logS)": -8.967402400000001,
"LogP": 3.3800000000000026,
"Molecular Weight": 346.45199999999994,
"QED": 0.8359962695621442
} | C18H22N2O3S | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8'... |
O=C(c1cc(F)cc(F)c1)N1CCC(O)(c2cccnc2F)CC1 | {
"ESOL (logS)": -4.793441600000001,
"LogP": 2.622700000000001,
"Molecular Weight": 336.3130000000001,
"QED": 0.8580125848583829
} | C17H15F3N2O2 | ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', '[5*]N1CCC([15*])(O)CC1', '[16*]c1cccnc1F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1cccnc1F', ['15', '16']]] |
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1Cl | {
"ESOL (logS)": -8.795421000000001,
"LogP": 2.3869999999999996,
"Molecular Weight": 440.9050000000002,
"QED": 0.7100196307549487
} | C19H21ClN2O6S | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16... |
OC[C@]12C3N(Cc4cccc(OCc5ccccc5)c4)C4[C@@]5(CO)C(N(Cc6cccc(OCc7ccccc7)c6)C1[C@]3(CO)[C@@H]5c1ccccc1)[C@]4(CO)[C@@H]2c1ccccc1 | {
"ESOL (logS)": -20.534978800000005,
"LogP": 7.17360000000001,
"Molecular Weight": 827.0340000000002,
"QED": 0.08150535679283345
} | C54H54N2O6 | ['[8*]CO', '[5*]N1C2[C@]3([15*])C4N([5*])C5[C@@]([15*])(C1[C@]5([15*])[C@H]3[15*])[C@H]([15*])[C@@]24[15*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CO', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CO', '[16*]c1ccccc1', '[8*]CO', '[16... | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1C2[C@]3([15*])C4N([5*])C5[C@@]([15*])(C1[C@]5([15*])[C@H]3[15*])[C@H]([15*])[C@@]24[15*]', ['4', '5']], ['[4*]C[8*... |
O=C(NC[C@]1(O)CO[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@H]1O)c1ccccc1 | {
"ESOL (logS)": -7.433244,
"LogP": 0.5391000000000002,
"Molecular Weight": 440.9050000000001,
"QED": 0.4977175267771616
} | C19H21ClN2O6S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1OC[C@]([15*])(O)[C@@H]1O', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[13*][C@H]1OC[C@]([15*])(O)[C@@H]1O', ['8', '13']], ['[4*]C[8*]', '[13*][C@... |
CC(C)c1ccc(NC(=O)CSc2nnnn2C)cc1 | {
"ESOL (logS)": -6.185065,
"LogP": 2.0643,
"Molecular Weight": 291.38,
"QED": 0.8536962375149851
} | C13H17N5OS | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
Cc1sc(-c2cnccn2)nc1OC(=O)N1CCN(C)CC1 | {
"ESOL (logS)": -3.8806916,
"LogP": 1.65472,
"Molecular Weight": 319.3900000000001,
"QED": 0.8380818881369
} | C14H17N5O2S | ['[14*]c1nc([14*])c(C)s1', '[14*]c1cnccn1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc([14*])c(C)s1', ['3', '14']], ['[14*]c1nc([14*])c(C)s1', '[14*]c1cnccn1', ['14', '14']]] |
Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1 | {
"ESOL (logS)": -13.932322800000005,
"LogP": 6.035720000000006,
"Molecular Weight": 540.6160000000003,
"QED": 0.26178479166953195
} | C32H32N2O6 | ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]CC[8*]', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C(=O)O', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['6', '15']],... |
CCn1c(=S)sc2c(O)nc(C)nc21 | {
"ESOL (logS)": -2.9487591,
"LogP": 2.2562100000000003,
"Molecular Weight": 227.314,
"QED": 0.759150104592125
} | C8H9N3OS2 | ['[8*]CC', '[9*]n1c(=S)sc2c(O)nc(C)nc21'] | [['[8*]CC', '[9*]n1c(=S)sc2c(O)nc(C)nc21', ['8', '9']]] |
CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -5.6842714,
"LogP": 1.7413999999999998,
"Molecular Weight": 330.8370000000001,
"QED": 0.9141145724255768
} | C14H19ClN2O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(NC(=O)C(C)(C)C)C(=O)Nc1cccc(-c2ccn[nH]2)c1 | {
"ESOL (logS)": -5.969791799999999,
"LogP": 2.566,
"Molecular Weight": 314.38899999999995,
"QED": 0.8103050740526968
} | C17H22N4O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1ccn[nH]1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1ccn[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NN)cc1 | {
"ESOL (logS)": -5.200947000000001,
"LogP": 1.0986200000000002,
"Molecular Weight": 371.42200000000014,
"QED": 0.3586873370554392
} | C17H17N5O3S | ['[16*]c1ccc(C)cc1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(S(N)(=O)=O)cc1', '[6*]C(=O)NN'] | [['[6*]C(=O)NN', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCn1ccnc1CN(C)C1CCCN(CCCc2ccccc2)C1 | {
"ESOL (logS)": -9.769353000000002,
"LogP": 3.432000000000002,
"Molecular Weight": 340.51500000000004,
"QED": 0.7356925149491594
} | C21H32N4 | ['[8*]CC', '[9*]n1ccnc1[14*]', '[4*]C[8*]', '[5*]N([5*])C', '[5*]N1CCCC([15*])C1', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[8*]CC', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
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