smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(-c2nc3c(s2)CCc2onc(-c4ccc(Br)cc4)c2-3)cc1 | {
"ESOL (logS)": -8.235004800000002,
"LogP": 6.001800000000004,
"Molecular Weight": 439.33400000000006,
"QED": 0.3928605538189633
} | C21H15BrN2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc2c(s1)CCc1onc([14*])c1-2', '[16*]c1ccc(Br)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nc2c(s1)CCc1onc([14*])c1-2', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc2c(s1)CCc1onc([14*])c1-2', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
Cc1n[nH]c(SCC(=O)Nc2ccc(SC(F)F)cc2)n1 | {
"ESOL (logS)": -7.856317600000001,
"LogP": 3.158620000000001,
"Molecular Weight": 330.38500000000005,
"QED": 0.7962760662287118
} | C12H12F2N4OS2 | ['[14*]c1nc(C)n[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC(F)F'] | [['[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']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']], ['[11*]SC(F)F', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCOc1nc(NC(=O)NS(=O)(=O)Oc2ccccc2Cl)nc(-c2ccccc2)n1 | {
"ESOL (logS)": -9.0619112,
"LogP": 3.0360000000000014,
"Molecular Weight": 449.8760000000001,
"QED": 0.5619666561824135
} | C18H16ClN5O5S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OS(=O)(=O)N[5*]', '[16*]c1ccccc1Cl', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[3*]OS(=O)(=O)N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]OS(=O)(=O)N[5*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1... |
Cc1cc(Br)ccc1CN1CCCC(c2nncn2C)C1 | {
"ESOL (logS)": -6.018851800000001,
"LogP": 3.265620000000001,
"Molecular Weight": 349.27600000000007,
"QED": 0.8530016112252575
} | C16H21BrN4 | ['[16*]c1ccc(Br)cc1C', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[14*]c1nncn1C'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1C', ['8', '16']], ['[14*]c1nncn1C', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=C(NCc1n[nH]c(=O)c2ccccc12)c1ccco1 | {
"ESOL (logS)": -4.244454999999999,
"LogP": 1.4460999999999995,
"Molecular Weight": 269.26000000000005,
"QED": 0.7528072324527001
} | C14H11N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12', ['8', '14']]] |
O=[N+]([O-])c1cccc(-c2c(O)nc3cc(Cl)cnc3c2O)c1 | {
"ESOL (logS)": -4.8215136,
"LogP": 3.2696000000000005,
"Molecular Weight": 317.68800000000005,
"QED": 0.5542144480423993
} | C14H8ClN3O4 | ['[16*]c1cccc([N+](=O)[O-])c1', '[16*]c1c(O)nc2cc(Cl)cnc2c1O'] | [['[16*]c1cccc([N+](=O)[O-])c1', '[16*]c1c(O)nc2cc(Cl)cnc2c1O', ['16', '16']]] |
CCCCOc1nonc1OC1CN2CCC1CC2 | {
"ESOL (logS)": -6.6259847999999995,
"LogP": 1.7215,
"Molecular Weight": 267.32899999999995,
"QED": 0.7313836602057558
} | C13H21N3O3 | ['[4*]CCCC', '[3*]O[3*]', '[14*]c1nonc1[14*]', '[3*]O[3*]', '[15*]C1CN2CCC1CC2'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nonc1[14*]', ['3', '14']], ['[3*]O[3*]', '[14*]c1nonc1[14*]', ['3', '14']], ['[3*]O[3*]', '[15*]C1CN2CCC1CC2', ['3', '15']]] |
O=C(c1cnccn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1 | {
"ESOL (logS)": -8.068868800000004,
"LogP": 4.584400000000005,
"Molecular Weight": 426.56400000000014,
"QED": 0.6125449334868752
} | C27H30N4O | ['[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N1CCC2(CCCN([5*])C2)CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCN([5*])C2)CC1', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCC2(CCCN([5*])C2)CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1n[nH]c(SC2CC(=O)N(c3ccccc3)C2=O)n1 | {
"ESOL (logS)": -4.42017,
"LogP": 1.5373199999999998,
"Molecular Weight": 288.33200000000005,
"QED": 0.8666136251854453
} | C13H12N4O2S | ['[14*]c1nc(C)n[nH]1', '[11*]S[11*]', '[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccccc1'] | [['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccccc1', ['10', '16']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']], ['[11*]S[11*]', '[10*]N1C(=O)CC([15*])C1=O', ['11', '15']]] |
CCn1c(C)cc(C(=O)COc2cccc(-n3cnnn3)c2)c1C | {
"ESOL (logS)": -7.323517599999999,
"LogP": 2.36224,
"Molecular Weight": 325.372,
"QED": 0.650435433026937
} | C17H19N5O2 | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)[C@@H]3C | {
"ESOL (logS)": -27.64781199999998,
"LogP": 13.068339999999976,
"Molecular Weight": 887.2189999999994,
"QED": 0.05770923256900627
} | C55H74N4O6 | ['[1*]C(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c(c5C)C(=O)[C@](O)(C([1*])=O)c26)C(CC)=C4C)c(C=C)c3C)[C@H]1C', '[3*]OC', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)CCCC(C)CCCC(C)CCCC(C)C'] | [['[1*]C(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c(c5C)C(=O)[C@](O)(C([1*])=O)c26)C(CC)=C4C)c(C=C)c3C)[C@H]1C', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c(c5C)C(=O)[C@](O)(C([1*])=O)c26)C(CC)=C4C)c(C=C)c3C)[C@H]1C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[4... |
COc1ccc(NC(=O)C(C)n2nc(C)cc2C)c(N)c1 | {
"ESOL (logS)": -5.5687534,
"LogP": 2.2904400000000003,
"Molecular Weight": 288.35100000000006,
"QED": 0.8456312585881981
} | C15H20N4O2 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1nc(C)cc1C'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1nc(C)cc1C', ['8', '9']]] |
O=C(Nn1cnc2sc3c(c2c1=O)CCCC3)C1CCOCC1 | {
"ESOL (logS)": -4.080265600000001,
"LogP": 1.8334999999999997,
"Molecular Weight": 333.4130000000001,
"QED": 0.9099183994700993
} | C16H19N3O3S | ['[6*]C(=O)Nn1cnc2sc3c(c2c1=O)CCCC3', '[15*]C1CCOCC1'] | [['[6*]C(=O)Nn1cnc2sc3c(c2c1=O)CCCC3', '[15*]C1CCOCC1', ['6', '15']]] |
Cc1ccccc1NC(=O)CSc1nc(C2CCCO2)n[nH]1 | {
"ESOL (logS)": -6.7502070000000005,
"LogP": 2.6954200000000004,
"Molecular Weight": 318.40200000000004,
"QED": 0.8286204547782005
} | C15H18N4O2S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[13*]C1CCCO1', '[14*]c1n[nH]c([14*])n1', ['13', '14']]] |
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCOCC3)cc2F)cn1 | {
"ESOL (logS)": -6.515928400000002,
"LogP": 2.5528000000000004,
"Molecular Weight": 414.4620000000002,
"QED": 0.7045571506746782
} | C20H19FN4O3S | ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']], ['[16*]c1ccc([16*])c(F)c1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['16', '16']]] |
CCN(C(=O)CSc1nnc(-c2cc3occc3n2C)n1-c1ccccc1C)c1ccccc1 | {
"ESOL (logS)": -10.929583800000005,
"LogP": 5.472620000000005,
"Molecular Weight": 471.5860000000002,
"QED": 0.2943951893057094
} | C26H25N5O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[14*]c1cc2occc2n1C', '[16*]c1ccccc1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1... |
Cc1cc(C(=O)NCCCN(C)CCCNC(=O)c2cc(C)cc3cc4ccccc4nc23)c2nc3ccccc3cc2c1 | {
"ESOL (logS)": -14.541328400000005,
"LogP": 6.578040000000006,
"Molecular Weight": 583.7360000000002,
"QED": 0.1405877303928341
} | C37H37N5O2 | ['[16*]c1cc(C)cc2cc3ccccc3nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)cc2cc3ccccc3nc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc2cc3ccccc3nc12', ['6', '... |
O=C(Nc1cccc(F)c1)c1cc(Cl)c2c(c1)OCO2 | {
"ESOL (logS)": -5.0566852,
"LogP": 3.4601000000000006,
"Molecular Weight": 293.68100000000004,
"QED": 0.9221976033356033
} | C14H9ClFNO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[16*]c1cc(Cl)c2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCO2', ['6', '16']]] |
COC(=O)c1ccc(NC(=O)[C@H]2c3cc(F)ccc3CCN2C(=O)OC)cc1 | {
"ESOL (logS)": -5.897007800000003,
"LogP": 2.9166000000000016,
"Molecular Weight": 386.3790000000002,
"QED": 0.8202263151254271
} | C20H19FN2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@H]1c2cc(F)ccc2CCN1[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H]1c2cc(F)ccc2CCN1[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[1*]C(=O)[C@H]1c2cc(F)ccc2CCN1[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16... |
CCCCc1noc(C2CCCN(C(=O)Cn3nc(C)cc3C)C2)n1 | {
"ESOL (logS)": -7.683767600000001,
"LogP": 2.6317400000000015,
"Molecular Weight": 345.44700000000006,
"QED": 0.8041685084417598
} | C18H27N5O2 | ['[8*]CCCC', '[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]CCCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COC(=O)C1CCCC1C(=O)Nc1ccc2oc(C)nc2c1 | {
"ESOL (logS)": -5.2167786000000005,
"LogP": 2.6640200000000007,
"Molecular Weight": 302.33000000000004,
"QED": 0.8814744668025776
} | C16H18N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCCC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2oc(C)nc2c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(C)nc2c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1[15*]', ['6', '15']]] |
N[C@@H](CC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1)Cc1ccccc1F | {
"ESOL (logS)": -10.804627400000003,
"LogP": 4.041300000000003,
"Molecular Weight": 445.5820000000002,
"QED": 0.5693622172929976
} | C28H32FN3O | ['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCN([5*])[C@H]([13*])C1', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C[C@H](N)C[8*]', '[16*]... |
Cc1ccc(/C=N/NC(N)=S)c2ccccc12 | {
"ESOL (logS)": -4.023328599999999,
"LogP": 2.31532,
"Molecular Weight": 243.335,
"QED": 0.4832824403360181
} | C13H13N3S | ['Cc1ccc(/C=N/NC(N)=S)c2ccccc12'] | [] |
Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CN(C(=O)OC(C)(C)C)C3)s2)c1 | {
"ESOL (logS)": -8.505544200000003,
"LogP": 5.109220000000004,
"Molecular Weight": 507.5380000000003,
"QED": 0.5062305452629831
} | C23H24F3N5O3S | ['[16*]c1cc([16*])cc(C)c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F', '[14*]c1cnc([14*])s1', '[5*]N1CC([15*])(O)C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC([15*])(O)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(C)c1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[14*]c1cnc([1... |
CCCn1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N | {
"ESOL (logS)": -7.2612348,
"LogP": 2.3639200000000002,
"Molecular Weight": 336.44600000000014,
"QED": 0.8134926897932919
} | C13H16N6OS2 | ['[8*]CCC', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1sc(C)c(C)c1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1C#N', ['5', '14']], ['[8*]CCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\CCOC2=O | {
"ESOL (logS)": -2.8431472000000007,
"LogP": 1.2116999999999998,
"Molecular Weight": 348.35100000000017,
"QED": 0.6538206364471711
} | C18H20O7 | ['[3*]OC', '[16*]c1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\\CCOC2=O'] | [['[3*]OC', '[16*]c1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\\CCOC2=O', ['3', '16']]] |
COc1cc2nc(-c3cccnc3)cc(O)c2cc1-c1cnco1 | {
"ESOL (logS)": -5.887364000000002,
"LogP": 3.666000000000002,
"Molecular Weight": 319.32000000000005,
"QED": 0.6203302022817397
} | C18H13N3O3 | ['[3*]OC', '[14*]c1cc(O)c2cc([16*])c([16*])cc2n1', '[16*]c1cccnc1', '[14*]c1cnco1'] | [['[3*]OC', '[14*]c1cc(O)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[14*]c1cc(O)c2cc([16*])c([16*])cc2n1', '[16*]c1cccnc1', ['14', '16']], ['[14*]c1cnco1', '[14*]c1cc(O)c2cc([16*])c([16*])cc2n1', ['14', '16']]] |
CNC(=O)Cc1noc(Cc2cccc(Cl)c2)n1 | {
"ESOL (logS)": -5.126789,
"LogP": 1.6022999999999996,
"Molecular Weight": 265.7,
"QED": 0.9117897118435321
} | C12H12ClN3O2 | ['[5*]NC', '[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1ccccc1 | {
"ESOL (logS)": -6.5628162,
"LogP": 3.1839000000000013,
"Molecular Weight": 315.316,
"QED": 0.9416830672179057
} | C14H12F3NO2S | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cl.N=C(N)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 | {
"ESOL (logS)": -1.4647198999999997,
"LogP": -2.33543,
"Molecular Weight": 279.684,
"QED": 0.2668206642175664
} | C8H14ClN5O4 | ['Cl', '[14*]c1nc(C(=N)N)n[nH]1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[14*]c1nc(C(=N)N)n[nH]1', ['13', '14']]] |
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(=O)O | {
"ESOL (logS)": -7.3245732000000014,
"LogP": 0.4900999999999995,
"Molecular Weight": 396.4210000000002,
"QED": 0.6658090535333038
} | C17H20N2O7S | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(=O)O'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(=O)O', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']]] |
COc1ccc(Cl)cc1NC(=O)Nc1ccc(CCO)cc1 | {
"ESOL (logS)": -7.355073200000001,
"LogP": 3.527400000000001,
"Molecular Weight": 320.7760000000001,
"QED": 0.7889743930098629
} | C16H17ClN2O3 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)NCCNC(=O)NCCc1cc(C)cc(C)c1 | {
"ESOL (logS)": -6.476862799999999,
"LogP": 1.2812399999999997,
"Molecular Weight": 277.368,
"QED": 0.6855652083797481
} | C15H23N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cc(C)cc(C)c1', ['8', '16']]] |
NC(=O)n1cc(NC(=O)N2CC=C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 | {
"ESOL (logS)": -7.6500992000000005,
"LogP": 3.8777000000000017,
"Molecular Weight": 473.4110000000001,
"QED": 0.4985438036902763
} | C22H18F3N5O4 | ['[16*]c1cn(C(N)=O)c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC=C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC=C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cn(C(N)=O)c2ccccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([... |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=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](Cc1ccccc1)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[... | {
"ESOL (logS)": -73.51898440000006,
"LogP": -5.817159999999883,
"Molecular Weight": 2576.095999999998,
"QED": 0.009793990734341554
} | C124H191N33O27 | ['[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*])CCC(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@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H... | [['[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*])CCC(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@@H]([4*])CCCCN', '[5*]N[5*]', ['1', ... |
O=C1N(Cc2ccccc2)CCCC12CCCN(Cc1ccccc1)C2=O | {
"ESOL (logS)": -7.194672600000001,
"LogP": 3.618000000000003,
"Molecular Weight": 362.473,
"QED": 0.779684589145416
} | C23H26N2O2 | ['[10*]N1CCCC2(CCCN([10*])C2=O)C1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1CCCC2(CCCN([10*])C2=O)C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1CCCC2(CCCN([10*])C2=O)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1c(F)ccc2c1CCNC2C(C)NC(C)=O | {
"ESOL (logS)": -4.354950199999999,
"LogP": 1.5456999999999999,
"Molecular Weight": 266.316,
"QED": 0.8723663640577951
} | C14H19FN2O2 | ['[3*]OC', '[4*]C(C)C1NCCc2c1ccc(F)c2[16*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C(C)C1NCCc2c1ccc(F)c2[16*]', ['3', '16']], ['[4*]C(C)C1NCCc2c1ccc(F)c2[16*]', '[5*]N[5*]', ['4', '5']]] |
Cc1cc(S(=O)(=O)NCCOc2ccc(F)cc2)ccc1F | {
"ESOL (logS)": -7.7028099999999995,
"LogP": 2.6305200000000006,
"Molecular Weight": 327.352,
"QED": 0.8299941176431272
} | C15H15F2NO3S | ['[12*]S(=O)(=O)c1ccc(F)c(C)c1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(C)c1', ['5', '12']]] |
CC(=O)c1cccc(NC(=O)COc2cc(C)on2)c1 | {
"ESOL (logS)": -6.2324768,
"LogP": 2.20312,
"Molecular Weight": 274.27599999999995,
"QED": 0.8451659944259402
} | C14H14N2O4 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)on1', ['3', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCOC(=O)C1CCC(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cc(C)ccc3C)c2)CC1 | {
"ESOL (logS)": -15.250856800000005,
"LogP": 6.263840000000007,
"Molecular Weight": 610.7479999999999,
"QED": 0.2571766216770612
} | C33H39FN2O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1... |
CCOc1ccc(CN(CCOC)c2nc(C)nc3oc(C)nc23)cc1 | {
"ESOL (logS)": -9.578235400000002,
"LogP": 3.286340000000002,
"Molecular Weight": 356.4260000000001,
"QED": 0.6129772811658069
} | C19H24N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[14*]c1nc(C)nc2oc(C)nc12'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)nc2oc(C)nc12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1',... |
Cc1cc(Nc2cc(O)nc(O)n2)ccc1Br | {
"ESOL (logS)": -4.330430400000001,
"LogP": 2.702320000000001,
"Molecular Weight": 296.124,
"QED": 0.7938620021218312
} | C11H10BrN3O2 | ['[16*]c1ccc(Br)c(C)c1', '[5*]N[5*]', '[14*]c1cc(O)nc(O)n1'] | [['[5*]N[5*]', '[14*]c1cc(O)nc(O)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1', ['5', '16']]] |
N[C@H]1CC[C@H](CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1 | {
"ESOL (logS)": -8.168122400000003,
"LogP": 3.993000000000002,
"Molecular Weight": 404.60200000000026,
"QED": 0.7910779308949789
} | C26H36N4 | ['[15*][C@H]1CC[C@H](N)CC1', '[4*]C[8*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', '[4*]C[8*]', '[13*][C@H]1Cc2ccccc2CN1'] | [['[4*]C[8*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1Cc2ccccc2CN1', ['8', '13']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H](N)CC1', ['8', '15']]] |
CC(=O)Nc1nnc(SCC(=O)NCCc2ccccc2)s1 | {
"ESOL (logS)": -7.8048654,
"LogP": 1.9474999999999996,
"Molecular Weight": 336.442,
"QED": 0.5962551657886994
} | C14H16N4O2S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '... |
COc1cc(Br)cc2cc(C(=O)Nc3ccccc3)c(=O)oc12 | {
"ESOL (logS)": -6.454310000000001,
"LogP": 3.8164000000000016,
"Molecular Weight": 374.1900000000001,
"QED": 0.7081836701712108
} | C17H12BrNO4 | ['[3*]OC', '[16*]c1cc2cc(Br)cc([16*])c2oc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2cc(Br)cc([16*])c2oc1=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2cc(Br)cc([16*])c2oc1=O', ['6', '16']]] |
COc1ccc(C(NS(=O)(=O)c2ccc(C#N)cc2)C2CC2)cc1 | {
"ESOL (logS)": -7.960786400000001,
"LogP": 2.996480000000002,
"Molecular Weight": 342.4200000000001,
"QED": 0.8750641750759347
} | C18H18N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C#N)cc1', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C#N)cc1', ['5', '12']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nc(-c2cccc(CNC(=O)C3CC3(Cl)Cl)c2)n[nH]1 | {
"ESOL (logS)": -6.1180094,
"LogP": 2.5901199999999998,
"Molecular Weight": 325.19899999999996,
"QED": 0.8490229849110215
} | C14H14Cl2N4O | ['[14*]c1n[nH]c(C)n1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1(Cl)Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1(Cl)Cl', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1n[nH]c(C)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1cccc(NC(=O)CNC(=O)c2ccco2)c1 | {
"ESOL (logS)": -5.8882322,
"LogP": 1.6567,
"Molecular Weight": 274.276,
"QED": 0.8684683559122975
} | C14H14N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1nc2c([se]1)C(=O)C=C(Nc1ccc(Cl)cc1)C2=O | {
"ESOL (logS)": -4.7297508,
"LogP": 2.4754199999999997,
"Molecular Weight": 351.651,
"QED": 0.844550065307793
} | C14H9ClN2O2Se | ['[5*]NC1=CC(=O)c2[se]c(C)nc2C1=O', '[16*]c1ccc(Cl)cc1'] | [['[5*]NC1=CC(=O)c2[se]c(C)nc2C1=O', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CN(C)/N=C/c1cc([N+](=O)[O-])ccc1O | {
"ESOL (logS)": -3.7144879999999993,
"LogP": 1.1958999999999997,
"Molecular Weight": 209.20499999999998,
"QED": 0.4604787641106908
} | C9H11N3O3 | ['CN(C)/N=C/c1cc([N+](=O)[O-])ccc1O'] | [] |
FC(F)(F)c1ccc(OC2COCCN(C3CCOCC3)C2)cc1 | {
"ESOL (logS)": -5.8045582000000016,
"LogP": 2.9640000000000013,
"Molecular Weight": 345.36100000000016,
"QED": 0.8428148893665844
} | C17H22F3NO3 | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCOCC([15*])C1', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[5*]N1CCOCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCOCC([15*])C1', '[15*]C1CCOCC1', ['5', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)C1CCCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)C1 | {
"ESOL (logS)": -9.2001852,
"LogP": 2.888820000000001,
"Molecular Weight": 444.55300000000017,
"QED": 0.6631511886473411
} | C23H28N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([1... |
COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@H]4[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]314 | {
"ESOL (logS)": -10.041887400000004,
"LogP": 4.256700000000004,
"Molecular Weight": 560.6720000000001,
"QED": 0.41894521061775875
} | C31H32N2O6S | ['[3*]OC', '[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2[C@@H]([15*])CC[C@H]3[C@H]1C5', '[5*]N([5*])C', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccoc1', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2[C@@H]([15*])CC[C@H]3[C@H]1C5', ['3', '16']], ['[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2[C@@H]([15*])CC[C@H]3[C@H]1C5', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])C', '[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2[C@@H]([1... |
CC1CN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C(C)CO1 | {
"ESOL (logS)": -4.780612200000002,
"LogP": 2.587200000000001,
"Molecular Weight": 337.85100000000017,
"QED": 0.8318207056044179
} | C17H24ClN3O2 | ['[5*]N1CC(C)OCC1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OCC1C', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(NCCc1ccco1)c1cccc(-n2nnc3cccnc32)c1 | {
"ESOL (logS)": -6.6448062000000006,
"LogP": 2.3810000000000002,
"Molecular Weight": 333.35100000000006,
"QED": 0.6058829825066111
} | C18H15N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccco1', '[16*]c1cccc([16*])c1', '[9*]n1nnc2cccnc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1nnc2cccnc21', '[16*]c1cccc([16*])c1', ['9', '16']]] |
C[NH2+][C@@H](Cc1nc(C(C)(C)C)cs1)[C@H]1C[NH+]2CCN1CC2 | {
"ESOL (logS)": -3.8455562000000034,
"LogP": -0.8723999999999954,
"Molecular Weight": 310.51100000000014,
"QED": 0.758457874521258
} | C16H30N4S+2 | ['[5*][NH2+]C', '[4*][C@H]([8*])C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C', '[13*][C@H]1C[NH+]2CCN1CC2'] | [['[4*][C@H]([8*])C[8*]', '[5*][NH2+]C', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[13*][C@H]1C[NH+]2CCN1CC2', ['8', '13']], ['[4*][C@H]([8*])C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']]] |
CNC(=O)C1CN(Cc2noc(CC(C)C)n2)CCO1 | {
"ESOL (logS)": -4.9639198,
"LogP": 0.21490000000000054,
"Molecular Weight": 282.344,
"QED": 0.8315895147508394
} | C13H22N4O3 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCOC(=O)c1c(NC(=O)C(C)OC(C)=O)sc2c1CCC2 | {
"ESOL (logS)": -6.546661200000002,
"LogP": 2.3036000000000003,
"Molecular Weight": 325.38600000000014,
"QED": 0.840144991810604
} | C15H19NO5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC2', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC2',... |
N#CCn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3 | {
"ESOL (logS)": -5.143709800000001,
"LogP": 2.2683800000000005,
"Molecular Weight": 341.39200000000017,
"QED": 0.7316982098912802
} | C17H15N3O3S | ['[8*]CC#N', '[9*]n1c(=O)c2c3c(sc2n([9*])c1=O)CCCC3', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]CC#N', '[9*]n1c(=O)c2c3c(sc2n([9*])c1=O)CCCC3', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2c3c(sc2n([9*])c1=O)CCCC3', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(=O)N[C@H]1CCSC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O | {
"ESOL (logS)": -41.71644220000003,
"LogP": -4.456459999999954,
"Molecular Weight": 1912.2600000000011,
"QED": 0.009730545769512336
} | C90H130N26O19S | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([15*])CCSC(C)(C)[C@@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1... |
C#CCN1CCN(Cc2csc(-c3cccs3)n2)CC1 | {
"ESOL (logS)": -6.003539200000001,
"LogP": 2.6224000000000007,
"Molecular Weight": 303.45600000000013,
"QED": 0.8095381969378325
} | C15H17N3S2 | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
NC1=N[C@](CO)(c2cc(Oc3cc(Br)ccn3)ccc2F)C[C@@H](C(F)(F)F)O1 | {
"ESOL (logS)": -7.436390600000001,
"LogP": 3.6290000000000013,
"Molecular Weight": 464.2130000000001,
"QED": 0.6752707706369703
} | C17H14BrF4N3O3 | ['[13*][C@@H]1CC([13*])([13*])N=C(N)O1', '[8*]CO', '[16*]c1ccc(F)c([16*])c1', '[3*]O[3*]', '[14*]c1cc(Br)ccn1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1cc(Br)ccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[8*]CO', '[13*][C@@H]1CC([13*])([13*])N=C(N)O1', ['8', '13']], ['[8*]C(F)(F)F', '[13*][C@@H]1CC([13*])([13*])N=C(N)O1', ['8', '13']], ['[13*][C@@H]1CC([13*])([13*])N=C(N)O1', '[16*]c1ccc(F)c([16*])c1', ['13', '16'... |
Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CCNC(=O)c3ccccc3)cc2F)cn1 | {
"ESOL (logS)": -9.799932600000002,
"LogP": 3.7356000000000025,
"Molecular Weight": 476.5330000000002,
"QED": 0.41997914842189543
} | C25H21FN4O3S | ['[16*]c1cnc(N)nc1', '[16*]c1ccc([16*])c(F)c1', '[4*]CCS(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[16*]c1cnc(N)nc1', '[16*]c1ccc([16*])c(F)c1', ['16', '16']], ['[16*]c1ccc([16*])c(F)c1', '[4*]CCS(=O)(=O)c1ccccc1[16*]', ['16', '16']]] |
Cc1ccccc1CNc1nn(-c2ccc(F)cc2F)cc1CNCCN1CCN(C)CC1 | {
"ESOL (logS)": -10.937380400000006,
"LogP": 3.4080200000000023,
"Molecular Weight": 454.56900000000036,
"QED": 0.485572156792593
} | C25H32F2N6 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(F)cc1F', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN(C)CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8',... |
COc1ccccc1-n1ccn2c(SCc3cc(C)ccc3C)nnc2c1=O | {
"ESOL (logS)": -7.904103000000002,
"LogP": 3.7979400000000023,
"Molecular Weight": 392.48400000000015,
"QED": 0.48363386662695884
} | C21H20N4O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1ccn2c([14*])nnc2c1=O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cc(C)ccc1C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc(C)ccc1C', ['8', '16']], ['[9*]n1ccn2c([14*])nnc2c1=O', '[16*]c1ccccc1[16*]', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccn2c([14*])nnc2c1=O', ['11', '14']]] |
CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 | {
"ESOL (logS)": -7.7777156000000005,
"LogP": 2.33118,
"Molecular Weight": 412.4310000000001,
"QED": 0.3464135678958922
} | C18H16N6O4S | ['[8*]CC', '[16*]c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12'] | [['[8*]CC', '[16*]c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12', ['8', '16']]] |
COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cncnc21 | {
"ESOL (logS)": -5.6719834,
"LogP": 1.9916,
"Molecular Weight": 335.3670000000001,
"QED": 0.5700551677355997
} | C18H17N5O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c(=O)c([14*])nc2cncnc21', '[16*]c1cn(C)c2ccccc12'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1c(=O)c([14*])nc2cncnc21', ['8', '9']], ['[9*]n1c(=O)c([14*])nc2cncnc21', '[16*]c1cn(C)c2ccccc12', ['14', '16']]] |
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | {
"ESOL (logS)": -8.562497600000006,
"LogP": -4.307199999999994,
"Molecular Weight": 710.3280000000004,
"QED": 0.09403815270784396
} | C18H25N4O20P3 | ['[9*]n1ccc(=O)[nH]c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1ccc(=O)[nH]c1=O'] | [['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc(=O)[nH]c1=O', '[13*][C@@H]1... |
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)CCn2cccn2)CC1 | {
"ESOL (logS)": -6.0446197999999995,
"LogP": 1.3590799999999998,
"Molecular Weight": 340.38700000000006,
"QED": 0.8160206105281941
} | C17H20N6O2 | ['[14*]c1nc(C#N)c([14*])o1', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[14*]c1nc(C#N)c([14*])o1', '[15*]C1CC1', ['14', '15']]] |
O=S(=O)(Cc1cccc(F)c1)Nc1cnn(C2CCOCC2)c1 | {
"ESOL (logS)": -6.707058400000002,
"LogP": 2.3156000000000008,
"Molecular Weight": 339.3920000000002,
"QED": 0.9071781071494973
} | C15H18FN3O3S | ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[15*]C1CCOCC1'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(F)c1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[15*]C1CCOCC1', ['9', '15']]] |
O=C(Cc1cccs1)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F | {
"ESOL (logS)": -14.870959400000004,
"LogP": 4.748900000000004,
"Molecular Weight": 594.7020000000003,
"QED": 0.23202828318663346
} | C27H25F3N2O4S3 | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[12*]S(=O)(=O)c1cc(F)c(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cc(F)c(F)cc1F', ['5', '12']], ['[1*]C(=O)C[8*]', '[14*]c1cccs... |
COCCOc1ccccc1NC(=O)N1CC(C)OC(C)C1 | {
"ESOL (logS)": -6.604270600000001,
"LogP": 2.352900000000001,
"Molecular Weight": 308.37800000000004,
"QED": 0.8483563649762952
} | C16H24N2O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c(F)cc(F)cc4Br)c3)cc12 | {
"ESOL (logS)": -9.919966800000001,
"LogP": 4.922820000000003,
"Molecular Weight": 473.321,
"QED": 0.4168896150679192
} | C22H19BrF2N4O | ['[16*]c1ccc2[nH]nc(C)c2c1', '[16*]c1cncc([16*])c1', '[3*]O[3*]', '[4*]C[C@@H](N)C[8*]', '[16*]c1c(F)cc(F)cc1Br'] | [['[3*]O[3*]', '[4*]C[C@@H](N)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[4*]C[C@@H](N)C[8*]', '[16*]c1c(F)cc(F)cc1Br', ['8', '16']], ['[16*]c1ccc2[nH]nc(C)c2c1', '[16*]c1cncc([16*])c1', ['16', '16']]] |
COC(=O)Cc1csc(NC(=O)COc2c(C)cc(Br)cc2C)n1 | {
"ESOL (logS)": -8.4313438,
"LogP": 3.255440000000002,
"Molecular Weight": 413.29300000000006,
"QED": 0.7361387233497725
} | C16H17BrN2O4S | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1c(C)cc(Br)cc1C'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cc(Br)cc1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC1CCCCN1C(=O)c1cc(-c2ccccn2)nc2ccccc12 | {
"ESOL (logS)": -5.892979800000003,
"LogP": 4.3114000000000035,
"Molecular Weight": 331.4190000000001,
"QED": 0.7027045998930973
} | C21H21N3O | ['[5*]N1CCCCC1C', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccc2c(c1)C(=O)C1(CCCCN1CCc1ccccc1C)CC2 | {
"ESOL (logS)": -7.753655800000002,
"LogP": 4.5999200000000044,
"Molecular Weight": 363.5010000000001,
"QED": 0.7949994968043826
} | C24H29NO2 | ['[3*]OC', '[5*]N1CCCCC12CCc1ccc([16*])cc1C2=O', '[4*]CC[8*]', '[16*]c1ccccc1C'] | [['[3*]OC', '[5*]N1CCCCC12CCc1ccc([16*])cc1C2=O', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCCCC12CCc1ccc([16*])cc1C2=O', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
COc1cc([C@H]2N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)ccc1O | {
"ESOL (logS)": -19.317714499999994,
"LogP": -1.2118300000000073,
"Molecular Weight": 905.0269999999998,
"QED": 0.031983302206402386
} | C43H60N12O10 | ['[3*]OC', '[13*][C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O)c([16*])c2)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[4*][C@@H](CCCCN)C(=O)O'] | [['[1*]C([6*])=O', '[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*])CCC[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@@H]1Cc2c([nH]c3ccccc23)[C@@H]... |
CC(N)(CCCNCCCN)C(=O)O.Cl | {
"ESOL (logS)": -6.673575400000001,
"LogP": -0.07119999999999849,
"Molecular Weight": 239.74699999999999,
"QED": 0.44440513804044757
} | C9H22ClN3O2 | ['[4*]CCCC(C)(N)C(=O)O', '[5*]N[5*]', '[4*]CCCN', 'Cl'] | [['[4*]CCCC(C)(N)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCN', '[5*]N[5*]', ['4', '5']]] |
Cc1cc(C)nc(C)c1 | {
"ESOL (logS)": -1.7896564,
"LogP": 2.00686,
"Molecular Weight": 121.18299999999999,
"QED": 0.5113064466209859
} | C8H11N | ['Cc1cc(C)nc(C)c1'] | [] |
CNC(=O)CN1CCN(C(C)C(=O)N2CCOCC2)CC1 | {
"ESOL (logS)": -3.370298400000004,
"LogP": -1.4026999999999952,
"Molecular Weight": 298.3870000000001,
"QED": 0.6912905858509821
} | C14H26N4O3 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CNc1nc(C)c(C(=O)N2CCCCC2c2cccc(F)c2)s1 | {
"ESOL (logS)": -6.317102000000001,
"LogP": 3.9997200000000035,
"Molecular Weight": 333.43199999999996,
"QED": 0.9232581187342982
} | C17H20FN3OS | ['[5*]NC', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[5*]NC', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[5*]N1CCCCC1[13*]', '[16*]c1cccc(F)c1', ['13', '16']]] |
c1ccc(N(c2ccccc2)c2ccccc2)cc1 | {
"ESOL (logS)": -6.763547000000002,
"LogP": 5.156400000000003,
"Molecular Weight": 245.32500000000002,
"QED": 0.615974434012742
} | C18H15N | ['[16*]c1ccccc1', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CC1CCCCN1C(=O)CCc1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.729369800000001,
"LogP": 3.2984000000000018,
"Molecular Weight": 267.31899999999996,
"QED": 0.8225384580723428
} | C15H19F2NO | ['[5*]N1CCCCC1C', '[1*]C(=O)CC[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
O=C[C@H](CC1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 | {
"ESOL (logS)": -10.516895200000002,
"LogP": 1.7340000000000015,
"Molecular Weight": 437.49600000000015,
"QED": 0.4901433351165902
} | C24H27N3O5 | ['[4*][C@H](C=O)C[8*]', '[15*]C1CCNC1=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*][C@H](C=O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C=O)C[8*]', '[1... |
CC(=O)N1CCC(c2nc3ccc(-c4ccnn4C)cn3n2)CC1 | {
"ESOL (logS)": -4.104296600000001,
"LogP": 1.8556999999999997,
"Molecular Weight": 324.3880000000001,
"QED": 0.7213582690986949
} | C17H20N6O | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccc([16*])cn2n1', '[14*]c1ccnn1C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[14*]c1nc2ccc([16*])cn2n1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1ccnn1C', '[14*]c1nc2ccc([16*])cn2n1', ['14', '16']]] |
C[C@H](Sc1ccccc1)C(=O)Nc1nc2ccccc2s1 | {
"ESOL (logS)": -7.2013250000000015,
"LogP": 4.415600000000002,
"Molecular Weight": 314.435,
"QED": 0.7250392682429687
} | C16H14N2OS2 | ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2SCC(=O)NCC2CCCO2)cc1 | {
"ESOL (logS)": -10.799392200000003,
"LogP": 4.009220000000003,
"Molecular Weight": 490.5780000000003,
"QED": 0.4765375133235936
} | C23H23FN2O5S2 | ['[14*]c1nc(S(=O)(=O)c2ccc(C)cc2)c([14*])o1', '[16*]c1ccc(F)cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[14*]c1nc(S(=O)(=O)c2ccc(C)cc2)c([14*])o1', ['11', '14']], ['[14*]c1nc(S(=O)(=O)c2ccc(C)cc2)c([14*])o1', '[16*]c1ccc(F)cc1', ... |
COc1cc(C#N)ccc1OC(=O)C1CC1c1ccccc1 | {
"ESOL (logS)": -6.4184638000000005,
"LogP": 3.2759800000000014,
"Molecular Weight": 293.322,
"QED": 0.6409194585002792
} | C18H15NO3 | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCCc1nc(C)c(C(=O)NC2CCN(C3CC3)C2)s1 | {
"ESOL (logS)": -6.522730800000001,
"LogP": 2.370520000000001,
"Molecular Weight": 293.436,
"QED": 0.9063056369881682
} | C15H23N3OS | ['[8*]CCC', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[5*]N1CCC([15*])C1', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[8*]CCC', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
O=C(Nc1ccc(F)cc1)Nc1ccc(-n2ccc(=O)c3c(=O)n(Cc4ccc(Cl)cc4)ccc32)c(C(F)(F)F)c1 | {
"ESOL (logS)": -10.885514200000005,
"LogP": 6.656000000000003,
"Molecular Weight": 582.9410000000004,
"QED": 0.22742849111178604
} | C29H19ClF4N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1ccc2c(c(=O)ccn2[9*])c1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1ccc2c(c(=O)ccn2[9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[8*]C(F)(F)F... |
Cn1cc(-c2nc(C(=O)OCc3nc4ccccc4[nH]3)cs2)cn1 | {
"ESOL (logS)": -6.125603,
"LogP": 2.7769000000000004,
"Molecular Weight": 339.38,
"QED": 0.5778820412293629
} | C16H13N5O2S | ['[16*]c1cnn(C)c1', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1', ['14', '16']]] |
C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H](C)[C@]1(C)O | {
"ESOL (logS)": -11.476113800000006,
"LogP": 4.898900000000006,
"Molecular Weight": 530.6140000000004,
"QED": 0.37714768491373807
} | C29H38O9 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[3*]O[C@H]1c2cc([16*])c([16*])c([16*])c2-c2c(cc([16*])c([16*])c2[16*])C[C@H](C)[C@]1(C)O', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[C@H]1c2cc([16*])c([16*])c([16*])c2-c2c(cc([16*])c([16*])c2[16*])C[C@H](C)[C@]1(C)O', ['1', '3']], ['[3*]OC', '[3*]O[C@H]1c2cc([16*])c([16*])c([16*])c2-c2c(cc([16*])c([16*])c2[16*])C[C@H](C)[C@]1(C)O', ['3', '16']], ['[3*]OC', '[3*]O[C@H]1c2cc([16*])c([16*])c([16*])c2-c2c(cc([16*])c([16*])... |
CCc1cc(NC(=O)c2ccc(F)cc2Cl)[nH]n1 | {
"ESOL (logS)": -5.3563312,
"LogP": 3.0169000000000006,
"Molecular Weight": 267.691,
"QED": 0.8980426218891029
} | C12H11ClFN3O | ['[8*]CC', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']], ['[8*]CC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
CCCOC1(c2ccccc2)c2ccccc2C(=O)N1CCC | {
"ESOL (logS)": -8.699798800000003,
"LogP": 4.180100000000003,
"Molecular Weight": 309.4090000000001,
"QED": 0.800873064760909
} | C20H23NO2 | ['[4*]CCC', '[3*]O[3*]', '[4*]C1(c2ccccc2)c2ccccc2C(=O)N1[10*]', '[8*]CCC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]C1(c2ccccc2)c2ccccc2C(=O)N1[10*]', ['3', '4']], ['[8*]CCC', '[4*]C1(c2ccccc2)c2ccccc2C(=O)N1[10*]', ['8', '10']]] |
NC(=O)C(CNC(=O)Cc1cccc(F)c1)Cc1ccc(F)cc1 | {
"ESOL (logS)": -8.056221,
"LogP": 1.9676999999999996,
"Molecular Weight": 332.35,
"QED": 0.8135457733034516
} | C18H18F2N2O2 | ['[4*]CC(C[8*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[4*]CC(C[8*])C(N)=O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(CCc1ccc(OCc2nc(-c3cccc(F)c3F)no2)cc1)(C(=O)NO)S(C)(=O)=O | {
"ESOL (logS)": -10.611270400000002,
"LogP": 2.8351000000000006,
"Molecular Weight": 481.47700000000015,
"QED": 0.35232869219606866
} | C21H21F2N3O6S | ['[8*]CCC(C)(C(=O)NO)S(C)(=O)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccc(F)c1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CCC(C)(C(=O)NO)S(C)(=O)=O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(F)c1F', ['14', '16']]] |
C[C@@]12CC3CC([NH2+]Cc4ncccn4)(C1)C[C@](C)(C3)C2 | {
"ESOL (logS)": -4.9930492,
"LogP": 2.2889999999999997,
"Molecular Weight": 272.41600000000005,
"QED": 0.9170938927102775
} | C17H26N3+ | ['[15*]C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2', '[5*][NH2+][5*]', '[4*]C[8*]', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*]C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2', ['5', '15']], ['[4*]C[8*]', '[14*]c1ncccn1', ['8', '14']]] |
O=c1cc(Cn2nnc(-c3ccc(Cl)cc3)n2)[nH]c(=O)[nH]1 | {
"ESOL (logS)": -3.6847134,
"LogP": 0.41839999999999977,
"Molecular Weight": 304.69700000000006,
"QED": 0.7284678519067761
} | C12H9ClN6O2 | ['[14*]c1cc(=O)[nH]c(=O)[nH]1', '[8*]C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc(=O)[nH]c(=O)[nH]1', ['8', '14']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCOC(=O)c1ccc(NCC(=O)Nc2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -7.539414200000001,
"LogP": 2.6426000000000007,
"Molecular Weight": 342.3510000000001,
"QED": 0.7851270052923609
} | C18H18N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['... |
CCOc1ccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]c(=N)c2C#N)cc1 | {
"ESOL (logS)": -6.9773545000000015,
"LogP": 3.827250000000002,
"Molecular Weight": 359.385,
"QED": 0.7405693154149496
} | C21H17N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])c(C#N)c(=N)[nH]1', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1cc([16*])c(C#N)c(=N)[nH]1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])c(C#N)c(=N)[nH]1', ['16', '16']]] |
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