smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCC(C)(NCC#Cc1ccc(C(F)(F)F)cc1)C(N)=O | {
"ESOL (logS)": -5.8348246,
"LogP": 2.3005,
"Molecular Weight": 298.30800000000005,
"QED": 0.8380949801008599
} | C15H17F3N2O | ['[4*]C(C)(CC)C(N)=O', '[5*]N[5*]', '[4*]CC#Cc1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]C(C)(CC)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)(F)F', '[4*]CC#Cc1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(/C=C/c2onc(C)c2-n2c(C)nc3nc4ccc(Cl)cc4cc3c2=O)cc1 | {
"ESOL (logS)": -8.567029200000004,
"LogP": 5.371140000000005,
"Molecular Weight": 458.90500000000014,
"QED": 0.33649849153897304
} | C25H19ClN4O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1onc(C)c1[16*]', '[9*]n1c(C)nc2nc3ccc(Cl)cc3cc2c1=O'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1onc(C)c1[16*]', ['7', '7']], ['[9*]n1c(C)nc2nc3ccc(Cl)cc3cc2c1=O', '[7*]=Cc1onc(C)c1[16*]', ['9', '16']]] |
Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)C(=O)NP(=O)(O)O)ncnc3s2)cc1 | {
"ESOL (logS)": -9.720801600000001,
"LogP": 3.8988200000000015,
"Molecular Weight": 468.4750000000001,
"QED": 0.3033233835731184
} | C22H21N4O4PS | ['[16*]c1ccc(C)cc1', '[14*]c1cc2c([14*])ncnc2s1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)NP(=O)(O)O', '[16*]c1ccccc1'] | [['[4*][C@@H](C[8*])C(=O)NP(=O)(O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2s1', ['5', '14']], ['[4*][C@@H](C[8*])C(=O)NP(=O)(O)O', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc2c([14*])ncnc2s1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)(OC)[C@@H](Br)[C@@H]3O)C1)=NO2 | {
"ESOL (logS)": -14.068679400000002,
"LogP": 2.7314000000000007,
"Molecular Weight": 864.1770000000002,
"QED": 0.13878690921826775
} | C26H32Br4N4O9 | ['[1*]C(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)[C@@H]2O)C1', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C1=NO[C@]2(C=C(Br)C([15*])([15*])[C@@H](Br)[C@@H]2O)C1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)[C@@H]2O)C1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1=NO[C@]2(C=C(Br)C([15*])([15*])[C@@H](Br)[C@@H]2O)C1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C1=NO[C@]2(C=C(Br)C([15*])([15*])[C@@H](Br)[C@@H]2O)C1', ['3', '15']], ['[3*]OC', '[1*]C(=O)C1=NO[C@]2(C=C(Br)C([15*])([15*]... |
O=C(c1cn(-c2ccccc2Br)nn1)N1CCCC1 | {
"ESOL (logS)": -4.474757600000002,
"LogP": 2.2658000000000005,
"Molecular Weight": 321.17800000000017,
"QED": 0.8525024085089307
} | C13H13BrN4O | ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1Br', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1Br', ['9', '16']]] |
O=C(Nc1cccnc1)Nc1ccccc1Cl | {
"ESOL (logS)": -4.720417000000001,
"LogP": 3.3790000000000013,
"Molecular Weight": 247.685,
"QED": 0.8548233031613844
} | C12H10ClN3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
O=C(c1ccccc1F)N1CC2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -4.398908200000001,
"LogP": 3.4764000000000026,
"Molecular Weight": 273.35099999999994,
"QED": 0.7668741093216564
} | C17H20FNO | ['[1*]C([6*])=O', '[16*]c1ccccc1F', '[5*]N1CC2CC3CC(C2)CC1C3'] | [['[1*]C([6*])=O', '[5*]N1CC2CC3CC(C2)CC1C3', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
CSc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 | {
"ESOL (logS)": -3.608668800000001,
"LogP": 1.5795,
"Molecular Weight": 434.4490000000002,
"QED": 0.5138040528360179
} | C19H19FN4O5S | ['[11*]SC', '[14*]c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31'] | [['[11*]SC', '[14*]c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31', ['11', '14']]] |
CC(NC(=O)NC1CCCC2OCCC12)c1cccs1 | {
"ESOL (logS)": -5.486921000000001,
"LogP": 3.065900000000002,
"Molecular Weight": 294.41999999999996,
"QED": 0.8998839523362075
} | C15H22N2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC2OCCC12', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC2OCCC12', ['5', '15']], ['[4*]C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCCC3)n2)cc1 | {
"ESOL (logS)": -9.194611800000002,
"LogP": 4.2756000000000025,
"Molecular Weight": 411.4490000000003,
"QED": 0.5247703124026083
} | C19H20F3N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])nc([14*])n1', '[8*]C(F)(F)F', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc([14*])nc([14*])n1', ['11', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc([16*]... |
Cc1ccsc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1 | {
"ESOL (logS)": -10.483024400000003,
"LogP": 6.334920000000004,
"Molecular Weight": 410.0040000000002,
"QED": 0.44615018721021815
} | C20H24ClNO2S2 | ['[5*]NC(=S)c1sccc1C', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C(C)C)C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C(C)C)C(C)C', ['3', '4']], ['[5*]NC(=S)c1sccc1C', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
CC(=O)N1CCCC(C(=O)NCCN(C)c2ccccc2)C1 | {
"ESOL (logS)": -6.1005422000000005,
"LogP": 1.4974999999999996,
"Molecular Weight": 303.40600000000006,
"QED": 0.8966362168427005
} | C17H25N3O2 | ['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CC(C)c1nnc(NC(=O)c2ccc(C(N)=O)nc2)s1 | {
"ESOL (logS)": -4.9651342,
"LogP": 1.4077,
"Molecular Weight": 291.336,
"QED": 0.884268712312912
} | C12H13N5O2S | ['[8*]C(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Nc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O | {
"ESOL (logS)": -4.171205400000001,
"LogP": 3.1595000000000004,
"Molecular Weight": 343.3420000000001,
"QED": 0.314346624323956
} | C20H13N3O3 | ['[16*]c1ccccc1N', '[16*]c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O'] | [['[16*]c1ccccc1N', '[16*]c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O', ['16', '16']]] |
Cc1ccc(NC(=O)CSc2nc(O)nnc2C)cc1 | {
"ESOL (logS)": -5.2848068,
"LogP": 1.9248399999999999,
"Molecular Weight": 290.348,
"QED": 0.8364491928177304
} | C13H14N4O2S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(O)nnc1C'] | [['[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(C)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(O)nnc1C', ['11', '14']]] |
C=C1/C(=C/C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2C)C[C@@H](O)C[C@@H]1O | {
"ESOL (logS)": -7.780700000000003,
"LogP": 4.135300000000004,
"Molecular Weight": 457.65500000000026,
"QED": 0.5927991209799627
} | C28H43NO4 | ['[7*]=C1C[C@@H](O)C[C@H](O)C1=C', '[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)C([15*])CCC12', '[8*]C[C@H]([8*])C', '[13*][C@H]1C[C@](C)(O)C(=O)N1C'] | [['[7*]=C1C[C@@H](O)C[C@H](O)C1=C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)C([15*])CCC12', ['7', '7']], ['[8*]C[C@H]([8*])C', '[13*][C@H]1C[C@](C)(O)C(=O)N1C', ['8', '13']], ['[8*]C[C@H]([8*])C', '[7*]=C1CCC[C@]2(C)C([15*])CCC12', ['8', '15']]] |
N#Cc1c2n(c(=O)n(CC(=O)NCC(F)(F)F)c1=O)CCCCC2 | {
"ESOL (logS)": -3.913162000000001,
"LogP": 0.2865799999999994,
"Molecular Weight": 344.29300000000023,
"QED": 0.8520347743493942
} | C14H15F3N4O3 | ['[9*]n1c(=O)c(C#N)c2n(c1=O)CCCCC2', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c(C#N)c2n(c1=O)CCCCC2', ['8', '9']]] |
O=C(C1CC1c1cccnc1)N1CCCCC1c1cn[nH]c1 | {
"ESOL (logS)": -5.3105788,
"LogP": 2.662,
"Molecular Weight": 296.3739999999999,
"QED": 0.9468658303318247
} | C17H20N4O | ['[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1cccnc1', '[5*]N1CCCCC1[13*]', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[5*]N1CCCCC1[13*]', '[16*]c1cn[nH]c1', ['13', '16']], ['[15*]C1CC1[15*]', '[16*]c1cccnc1', ['15', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNOC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O | {
"ESOL (logS)": -36.681978199999996,
"LogP": -4.016600000000007,
"Molecular Weight": 1362.651000000001,
"QED": 0.012997900076311953
} | C63H103N21O13 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CNO[3*]', '[1*]C(=O)CC[8*]', ... | [['[1*]C(=O)CC[8*]', '[1*]C(=O)CNO[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5... |
CCOC(=O)CN(C)C(=O)Nc1nc(C)c(C)o1 | {
"ESOL (logS)": -4.81719,
"LogP": 1.31824,
"Molecular Weight": 255.274,
"QED": 0.8199932134577383
} | C11H17N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc(C)c(C)o1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)o1', ['5', '14']]] |
COc1ccc(NC(=O)CSc2[nH+]c(C)c(C)n2CC(C)C)cc1 | {
"ESOL (logS)": -8.938747600000001,
"LogP": 3.314440000000002,
"Molecular Weight": 348.4920000000001,
"QED": 0.781097603627713
} | C18H26N3O2S+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])[nH+]c(C)c1C', '[8*]CC(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC(C)C', '[9*]n1c([14*])[nH+]c(C)c1C', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])[nH+]c(C)c1C', ['11', '14']]] |
COc1cccc(/C=N/OCC(O)CN2CCN(c3ccccc3OC)CC2)c1 | {
"ESOL (logS)": -9.858406200000001,
"LogP": 2.2374,
"Molecular Weight": 399.49100000000016,
"QED": 0.5153338286941705
} | C22H29N3O4 | ['[3*]OC', '[3*]O/N=C/c1cccc([16*])c1', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]O/N=C/c1cccc([16*])c1', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[3*]O/N=C/c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1ccc(NC(=O)CSCc2cccnc2)nc1 | {
"ESOL (logS)": -6.5786978000000005,
"LogP": 2.6569200000000004,
"Molecular Weight": 273.361,
"QED": 0.9096273169270022
} | C14H15N3OS | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1ncccc1CNc1ccc(N2CCNC2=O)cc1 | {
"ESOL (logS)": -5.815535,
"LogP": 2.53172,
"Molecular Weight": 282.347,
"QED": 0.9057105946902014
} | C16H18N4O | ['[16*]c1cccnc1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCNC1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1C', ['8', '16']], ['[10*]N1CCNC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
C#Cc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3[nH]c(NC(=O)OC)nc3c2)c(F)cc1F | {
"ESOL (logS)": -6.901757600000001,
"LogP": 3.8545000000000016,
"Molecular Weight": 474.4230000000002,
"QED": 0.39117871905240054
} | C25H16F2N4O4 | ['[16*]c1cc(C#C)c(F)cc1F', '[10*]N1C(=O)c2ccccc2C1(O)c1ccc2[nH]c([14*])nc2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1C(=O)c2ccccc2C1(O)c1ccc2[nH]c([14*])nc2c1', ['5', '14']], ['[10*]N1C(=O)c2ccccc2C1(O)c1ccc2[nH]c([14*])nc2c1', '[16*]c1cc(C#C)c(F)cc1F', ['10', '16']]] |
Cc1[nH]c2ccccc2c1/C=N/Nc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.641974400000001,
"LogP": 3.8305200000000017,
"Molecular Weight": 294.314,
"QED": 0.43551398630677396
} | C16H14N4O2 | ['Cc1[nH]c2ccccc2c1/C=N/Nc1ccc([N+](=O)[O-])cc1'] | [] |
Cn1cc(Br)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)n1 | {
"ESOL (logS)": -5.455769000000002,
"LogP": 2.3286000000000007,
"Molecular Weight": 385.6050000000002,
"QED": 0.6496485125345853
} | C13H10BrClN4O3 | ['[14*]c1nn(C)cc1Br', '[6*]C(=O)N/N=C/c1cc2c(cc1Cl)OCO2'] | [['[6*]C(=O)N/N=C/c1cc2c(cc1Cl)OCO2', '[14*]c1nn(C)cc1Br', ['6', '14']]] |
CC1CC=C(CN(CCC2=CCCCC2)Cc2cc(=O)[nH]c(=O)[nH]2)O1 | {
"ESOL (logS)": -8.3082386,
"LogP": 2.4484,
"Molecular Weight": 345.443,
"QED": 0.7442309521445685
} | C19H27N3O3 | ['[4*]CC1=CCC(C)O1', '[5*]N([5*])[5*]', '[4*]CCC1=CCCCC1', '[4*]C[8*]', '[14*]c1cc(=O)[nH]c(=O)[nH]1'] | [['[4*]CC1=CCC(C)O1', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC1=CCCCC1', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)[nH]c(=O)[nH]1', ['8', '14']]] |
CC(Sc1ccc(F)cc1)C(=O)N(C)CCC#N | {
"ESOL (logS)": -6.6806936,
"LogP": 2.6783800000000006,
"Molecular Weight": 266.34099999999995,
"QED": 0.769586550178614
} | C13H15FN2OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[16*]c1ccc(F)cc1', '[5*]N([5*])C', '[4*]CCC#N'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1', ['11', '16']]] |
CCc1cc(NC(=O)c2ccc(-c3cscn3)cc2)nc(C)n1 | {
"ESOL (logS)": -6.7609644000000015,
"LogP": 3.723220000000002,
"Molecular Weight": 324.40900000000005,
"QED": 0.7939112341475323
} | C17H16N4OS | ['[8*]CC', '[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[14*]c1cc([14*])nc(C)n1', ['8', '14']], ['[14*]c1cscn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COCCCNC(=O)c1ccc(Cl)c(N2CCCC2=O)c1 | {
"ESOL (logS)": -7.3496952,
"LogP": 2.2331000000000003,
"Molecular Weight": 310.78100000000006,
"QED": 0.8197745911306926
} | C15H19ClN2O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc(Cl)c([16*])c1', ['10', '16']]] |
Cc1ccc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)(C)C)cn1 | {
"ESOL (logS)": -8.146813200000002,
"LogP": 2.8367200000000006,
"Molecular Weight": 518.6580000000002,
"QED": 0.6573952122119799
} | C30H38N4O4 | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C([8*])[8*]', '[5*]N1CCOCC1', '[10*]N1C(=O)[C@@H]([13*])NC(=O)[C@H]1[13*]', '[15*]C1Cc2ccccc2C1', '[8*]CC(C)(C)C'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C([8*])[8*]', '[10*]N1C(=O)[C@@H]([13*])NC(=O)[C@H]1[13*]', ['8', '10']], ['[8*]CC(C)(C)C', '[10*]N1C(=O)[C@@H]([13*])NC(=O)[C@H]1[13*]', ['8', '13']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccc(C)nc1', ['8', '16']], ['[10*]N1C(=O)[C@@H]([13*])NC(=O)[C@H]1[13*... |
O=C(CSc1ccc(O)cc1)Nc1ccccc1Br | {
"ESOL (logS)": -7.014866200000001,
"LogP": 3.8855000000000013,
"Molecular Weight": 338.22600000000006,
"QED": 0.8319346182233445
} | C14H12BrNO2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc(O)cc1', ['11', '16']]] |
NC1CCN(Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)C1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.519353200000001,
"LogP": 5.063200000000003,
"Molecular Weight": 482.5060000000001,
"QED": 0.3778676400491562
} | C26H25F3N4O2 | ['[5*]N1CCC(N)C1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccccc2[nH]1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCC(N)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nc2ccccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 | {
"ESOL (logS)": -5.235158400000001,
"LogP": 2.607800000000001,
"Molecular Weight": 300.3620000000001,
"QED": 0.8709166605287784
} | C16H20N4O2 | ['[8*]C(C)C', '[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
OCCOCn1c(SCc2ccccc2)nc2c(Cl)c(Cl)ccc21 | {
"ESOL (logS)": -9.899594000000004,
"LogP": 4.601800000000003,
"Molecular Weight": 383.3000000000001,
"QED": 0.47851555592665235
} | C17H16Cl2N2O2S | ['[4*]CCO', '[3*]OC[8*]', '[9*]n1c([14*])nc2c(Cl)c(Cl)ccc21', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC[8*]', '[4*]CCO', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[3*]OC[8*]', '[9*]n1c([14*])nc2c(Cl)c(Cl)ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c(Cl)c(Cl)ccc21', ['11', '14']]] |
CCCCNC(=O)Cn1c(CO)nc2cc(C)ccc21 | {
"ESOL (logS)": -6.695773999999999,
"LogP": 1.75332,
"Molecular Weight": 275.352,
"QED": 0.7893001922222849
} | C15H21N3O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2cc(C)ccc21', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2cc(C)ccc21', ['8', '9']], ['[8*]CO', '[9*]n1c([14*])nc2cc(C)ccc21', ['8', '14']]] |
CCCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)c1ccccc1 | {
"ESOL (logS)": -14.614408600000004,
"LogP": 6.915600000000005,
"Molecular Weight": 582.5130000000003,
"QED": 0.20439281092837566
} | C28H25Cl2N5O3S | ['[4*]CCC', '[11*]S[11*]', '[6*]C(=O)Nn1c([14*])nnc1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[13*]C1CC(c2ccccc2[16*])=NO1', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1CC(c2ccccc2[16*])=NO1', ['3', '16']], ['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)Nn1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[6*]C(=O)Nn1c([14*])nnc1[14*]', ['8', '14']], ['[11*]S[11*]', '[6*]C(=O)Nn1c([14*])nnc1[14*]', ['1... |
CC1CN(C(=O)c2ccc(N3CCNC3=O)cc2)CC(C)O1 | {
"ESOL (logS)": -3.8601724,
"LogP": 1.4655999999999998,
"Molecular Weight": 303.362,
"QED": 0.8996494564887229
} | C16H21N3O3 | ['[5*]N1CC(C)OC(C)C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCNC1=O'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1CCNC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COCCOc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12 | {
"ESOL (logS)": -7.0176888,
"LogP": 1.6430999999999998,
"Molecular Weight": 370.40900000000016,
"QED": 0.6585953918936587
} | C19H22N4O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[14*]c1ccc([16*])cn1', '[8*]C(C)(C)O'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['3', '14']], ['[8*]C(C)(C)O', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
NC(=O)Cc1ccccc1NC(=O)c1cscn1 | {
"ESOL (logS)": -4.9207132,
"LogP": 1.4231999999999998,
"Molecular Weight": 261.306,
"QED": 0.8724905800249888
} | C12H11N3O2S | ['[8*]CC(N)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[8*]CC(N)=O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOc1nc2ccc(C(O)(c3ccc(OC)nc3)c3cncs3)cc2c(Cl)c1Cc1ccccc1 | {
"ESOL (logS)": -12.237695600000006,
"LogP": 6.022000000000006,
"Molecular Weight": 518.0380000000002,
"QED": 0.27094086787265076
} | C28H24ClN3O3S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2c(Cl)c1[16*]', '[8*]C([8*])([8*])O', '[14*]c1ccc([16*])cn1', '[3*]OC', '[14*]c1cncs1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2c(Cl)c1[16*]', ['3', '14']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[8*]C([8*])([8*])O', '[14*]c1cncs1', ['8', '14']], ['[8*]C([8*])([8*])O', '[14*]c1nc2ccc([16*])cc2c(Cl)c1[16*]', ['8', '16']], ['[8*]C([8*])([8*])O', '[14*]c1ccc([1... |
c1ccc(-c2noc(-c3cc(-c4ccco4)n[nH]3)n2)cc1 | {
"ESOL (logS)": -5.522901200000001,
"LogP": 3.386700000000001,
"Molecular Weight": 278.271,
"QED": 0.6209066738224825
} | C15H10N4O2 | ['[16*]c1ccccc1', '[14*]c1noc([14*])n1', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1'] | [['[14*]c1noc([14*])n1', '[14*]c1cc([14*])[nH]n1', ['14', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)Oc1ccc2c(C(=O)NCc3ccccc3)cc(=O)oc2c1 | {
"ESOL (logS)": -7.5131510000000015,
"LogP": 3.510200000000002,
"Molecular Weight": 337.3750000000001,
"QED": 0.7235064197559619
} | C20H19NO4 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1ccccc1)N1CCC2(CC1)OCCCO2 | {
"ESOL (logS)": -3.2973441999999995,
"LogP": 2.0558,
"Molecular Weight": 261.3209999999999,
"QED": 0.776399859381665
} | C15H19NO3 | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCC2(CC1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCCO2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(CCc1cn2cccnc2n1)NCCCc1ccccc1 | {
"ESOL (logS)": -8.120854000000001,
"LogP": 2.4109000000000007,
"Molecular Weight": 308.385,
"QED": 0.6819199263246587
} | C18H20N4O | ['[1*]C(=O)CC[8*]', '[14*]c1cn2cccnc2n1', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cn2cccnc2n1', ['8', '14']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C(=O)N2CCN(Cc3cscn3)CC2)sc1C | {
"ESOL (logS)": -5.474167400000001,
"LogP": 2.779440000000001,
"Molecular Weight": 321.47100000000006,
"QED": 0.8720559094931232
} | C15H19N3OS2 | ['[14*]c1cc(C)c(C)s1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)c(C)s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
CN(CC1CCCC1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O | {
"ESOL (logS)": -4.293110000000001,
"LogP": -0.10529999999999884,
"Molecular Weight": 315.3950000000001,
"QED": 0.7764895538242351
} | C13H21N3O4S | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCCC1', '[12*]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O', ['5', '12']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@](O)(CSC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | {
"ESOL (logS)": -15.742769200000007,
"LogP": 6.027300000000008,
"Molecular Weight": 961.2210000000002,
"QED": 0.1701574829063252
} | C51H76O15S | ['[8*]C(C)CC', '[13*][C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H]([15*])[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2', '[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@]([15*])(O)[C@H](C)O1', '[3*]OC', '[4*]C[8*]', '[... | [['[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@]([15*])(O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H]([15*])[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2', ['3',... |
CCO[C@H](C)c1nc(CC(=O)Nc2cccc(-c3cn[nH]c3)c2)cs1 | {
"ESOL (logS)": -9.169493200000002,
"LogP": 3.8119000000000023,
"Molecular Weight": 356.451,
"QED": 0.6744642590062574
} | C18H20N4O2S | ['[4*]CC', '[3*]O[3*]', '[4*][C@@H]([8*])C', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*][C@@H]([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[16*]c1cccc([16*])c1... |
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2cnn(C)c2)cc1 | {
"ESOL (logS)": -9.715322000000002,
"LogP": 3.9693200000000024,
"Molecular Weight": 428.49200000000013,
"QED": 0.46478838409280343
} | C25H24N4O3 | ['[16*]c1ccc([16*])c(C)c1', '[6*]C(N)=O', '[9*]n1c([14*])ccc1[14*]', '[8*]CCC(=O)O', '[16*]c1ccc([16*])cc1', '[16*]c1cnn(C)c1'] | [['[6*]C(N)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[8*]CCC(=O)O', '[9*]n1c([14*])ccc1[14*]', ['8', '14']], ['[9*]n1c([14*])ccc1[14*]', '[16*]c1ccc([16*])c(C)c1', ['9', '16']], ['[9*]n1c([14*])ccc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cnn(C)c1', ['16', '16']]] |
S=C(NCc1ccco1)Nc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.062694800000001,
"LogP": 2.5374000000000008,
"Molecular Weight": 290.3440000000001,
"QED": 0.8473081662354229
} | C14H14N2O3S | ['[5*]NC(=S)N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCOc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-] | {
"ESOL (logS)": -7.856412200000001,
"LogP": 3.4353000000000016,
"Molecular Weight": 302.28600000000006,
"QED": 0.625749205614853
} | C15H14N2O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']]] |
O=C(NCc1nnc2n1CCC2)c1ccc2c(c1)CCCC2 | {
"ESOL (logS)": -4.8483718,
"LogP": 2.0330999999999997,
"Molecular Weight": 296.3740000000001,
"QED": 0.9425547647686785
} | C17H20N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2', '[16*]c1ccc2c(c1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCCC2', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(B(O)O)cc2)nc1 | {
"ESOL (logS)": -7.662208000000001,
"LogP": 2.445100000000002,
"Molecular Weight": 382.225,
"QED": 0.45078208353597576
} | C19H16BFN2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[14*]c1ccc([16*])cn1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(B(O)O)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(B(O)O)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']]] |
CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N(C)C | {
"ESOL (logS)": -11.379983600000001,
"LogP": 2.1094999999999997,
"Molecular Weight": 397.90300000000013,
"QED": 0.3397226264252654
} | C19H28ClN3O4 | ['[1*]C(=O)[C@H](CCCC)CN(O)C=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N(C)C'] | [['[1*]C(=O)[C@H](CCCC)CN(O)C=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(NC(=O)C1(c2ccccc2)CC1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.662114400000002,
"LogP": 3.3668000000000022,
"Molecular Weight": 323.3920000000001,
"QED": 0.9382902531877862
} | C20H21NO3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccccc4)cc3F)ccnc2cc1OCCCN1CCOCC1 | {
"ESOL (logS)": -14.298320000000002,
"LogP": 5.431500000000004,
"Molecular Weight": 573.625,
"QED": 0.13999690467778106
} | C31H32FN5O5 | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C(=O)N/N=C/c1ccccc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)N/N=C/c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*... |
COc1ccc(-c2cc(-c3cccn3C)c(C#N)c(=O)n2N=O)cc1OC | {
"ESOL (logS)": -7.1227216,
"LogP": 2.9391800000000003,
"Molecular Weight": 364.3610000000001,
"QED": 0.6482969870709723
} | C19H16N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([16*])c(C#N)c(=O)n1N=O', '[14*]c1cccn1C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1cc([16*])c(C#N)c(=O)n1N=O', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1cccn1C', '[14*]c1cc([16*])c(C#N)c(=O)n1N=O', ['14', '16']]] |
COc1ncccc1CN1CC(NC(=O)C2CC2)C2OCCCC21 | {
"ESOL (logS)": -6.0481452,
"LogP": 1.3481999999999996,
"Molecular Weight": 331.4160000000001,
"QED": 0.882273060949788
} | C18H25N3O3 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N1CC([15*])C2OCCCC21', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N1CC([15*])C2OCCCC21', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC([15*])C2OCCCC21', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCCCc3cnc4ccccc4c3)C(=O)O[C@@]21C | {
"ESOL (logS)": -15.328677400000004,
"LogP": 4.988500000000006,
"Molecular Weight": 838.0519999999998,
"QED": 0.1759179246520582
} | C46H67N3O11 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2C([15*])C(=O)O[C@@]21C', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)CCCC[8*]', '[16*]c1cnc2ccccc2c1'] | [['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2C([15*])C(=O)O[C@@]21C', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)... |
CCCn1c(CN2C[C@H](C)O[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -4.7238240000000005,
"LogP": 0.4529000000000014,
"Molecular Weight": 349.43500000000006,
"QED": 0.8013479814232637
} | C17H27N5O3 | ['[8*]CCC', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[4*]C[8*]', '[5*]N1C[C@H](C)O[C@@H](C)C1'] | [['[4*]C[8*]', '[5*]N1C[C@H](C)O[C@@H](C)C1', ['4', '5']], ['[8*]CCC', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '14']]] |
CC(C)Oc1ccc(CCC(=O)NN=C(S)Nc2ccccc2)cc1 | {
"ESOL (logS)": -9.2567348,
"LogP": 3.8355000000000024,
"Molecular Weight": 357.47900000000004,
"QED": 0.3053393212280601
} | C19H23N3O2S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]NC(S)=NNC(=O)CC[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(S)=NNC(=O)CC[8*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]NC(S)=NNC(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1c(C)cc(NC(=O)NCC(CO)Cc2ccsc2)cc1C | {
"ESOL (logS)": -8.826632800000002,
"LogP": 3.3462400000000017,
"Molecular Weight": 348.468,
"QED": 0.7185357232128683
} | C18H24N2O3S | ['[3*]OC', '[16*]c1cc(C)c([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C[8*])CO', '[16*]c1ccsc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[4*]CC(C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)c([16*])c(C)c1', ['5', '16']], ['[4*]CC(C[8*])CO', '[16*]c1ccsc1', ['8', '16']]] |
N#Cc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2F)C(=O)c2ccc3ccccc3n2)cc1 | {
"ESOL (logS)": -10.315167000000002,
"LogP": 4.262080000000004,
"Molecular Weight": 495.49300000000017,
"QED": 0.3344730193854991
} | C27H19F2N7O | ['[16*]c1ccc(C#N)cc1', '[8*]C[8*]', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(C... |
COCCN(C1(C(=O)NO)CN(C(=O)C(C)C)C1)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 | {
"ESOL (logS)": -12.434225200000004,
"LogP": 2.5017200000000015,
"Molecular Weight": 570.6680000000003,
"QED": 0.26497053862573067
} | C28H34N4O7S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[5*]N1CC([15*])([15*])C1', '[6*]C(=O)NO', '[1*]C(=O)C(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc(C)nc2ccccc12'] | [['[1*]C(=O)C(C)C', '[5*]N1CC([15*])([15*])C1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CC([15*])([15*])C1', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*]... |
COc1ccccc1C1(CNCc2c[nH]nc2C)CCCC1 | {
"ESOL (logS)": -7.903233200000001,
"LogP": 3.3283200000000015,
"Molecular Weight": 299.4180000000001,
"QED": 0.8599610242411247
} | C18H25N3O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[15*]C1([15*])CCCC1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c[nH]nc1C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1c[nH]nc1C', ['8', '16']], ['[15*]C1([15*])CCCC1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
CN(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 | {
"ESOL (logS)": -6.076189800000001,
"LogP": 3.353900000000001,
"Molecular Weight": 370.84400000000005,
"QED": 0.7407601862668962
} | C18H19ClN6O | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc2[nH]ccc12'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N([5*])C', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']]] |
Cc1ccccc1-c1nnn(CC(=O)N2CCOCC2)n1 | {
"ESOL (logS)": -3.7650141999999995,
"LogP": 0.5073199999999995,
"Molecular Weight": 287.32300000000004,
"QED": 0.8220084178417192
} | C14H17N5O2 | ['[16*]c1ccccc1C', '[9*]n1nnc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1C', ['14', '16']]] |
CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC1C[C@@]2(O)[C@@H](OCc3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OCSC)C[C@H]1OC[C@@]31OC(C)=O | {
"ESOL (logS)": -19.535661000000005,
"LogP": 5.536600000000006,
"Molecular Weight": 896.0649999999999,
"QED": 0.062330227469530236
} | C47H61NO14S | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[15*]C1C[C@@]2(O)[C@@H]([15*])C3[C@]4([15*])CO[C@@H]4C[C@H]([15*])[C@@]3(C)C(=O)[C@H]([15*])C(=C1C)C2(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]OCSC', '[3*]O... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]... |
CCOC(=O)C1C(c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)CC1(O)OCC | {
"ESOL (logS)": -9.168250400000002,
"LogP": 3.1789000000000014,
"Molecular Weight": 452.50700000000023,
"QED": 0.4192075493142579
} | C25H28N2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc2c(c1O)C(c1ccc([16*])cc1)C([15*])C([15*])(O)C2', '[3*]OC', '[16*]c1ccccc1', '[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*]', '[9*]n1nc2c(c1O)C(c1ccc([16*])cc1)C([15*])C([15*])(O)C2', ['3', '15']], ['[3*]OC', '[9*]n1nc2c(c1O)C(c1ccc([16*])cc1)C([15*])C([15*])(O)C2', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1nc2c(c1... |
CC(=O)Nc1ccc(CC(=O)Nc2ccc(Cl)cn2)cc1 | {
"ESOL (logS)": -6.164241800000001,
"LogP": 2.874600000000001,
"Molecular Weight": 303.749,
"QED": 0.9120622526885626
} | C15H14ClN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NN1C[C@@](N)(C(=O)O)C[C@@H]1C(=O)O | {
"ESOL (logS)": -0.5135532000000005,
"LogP": -2.198899999999999,
"Molecular Weight": 189.171,
"QED": 0.36248040431235234
} | C6H11N3O4 | ['[13*][C@H]1C[C@@]([15*])(N)CN1N', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[13*][C@H]1C[C@@]([15*])(N)CN1N', ['6', '13']], ['[6*]C(=O)O', '[13*][C@H]1C[C@@]([15*])(N)CN1N', ['6', '15']]] |
CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3O | {
"ESOL (logS)": -7.738022800000002,
"LogP": 2.4295000000000004,
"Molecular Weight": 568.6190000000004,
"QED": 0.3627017265612232
} | C31H36O10 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1[C@H]([15*])[C@@]2(C)[C@@H]([15*])C[C@@H]3[C@@H](O)[C@]2(OC3(C)C)[C@@](C)(O)[C@H]1O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[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']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1[C@H]([15*])[C@@]2(C)[C@@H]([15*])C[C@@H]3[C@@H](O)[C@]2(OC3(C)C)[C@@](C)(O)[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1[C@H]([15*])[C@@]2(C)[C@@H]([15*])C[C@... |
COC(=O)CCN(Cc1ccc(F)c(F)c1)C(=O)c1cc[nH]n1 | {
"ESOL (logS)": -7.1472958,
"LogP": 1.8933999999999997,
"Molecular Weight": 323.29900000000004,
"QED": 0.8239131496872415
} | C15H15F2N3O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
O=C(NCCO)c1ccc2c(c1)CC(c1ccccc1)OC2=O | {
"ESOL (logS)": -5.5079164,
"LogP": 1.8629,
"Molecular Weight": 311.33700000000005,
"QED": 0.8452302275694595
} | C18H17NO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[13*]C1Cc2cc([16*])ccc2C(=O)O1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1Cc2cc([16*])ccc2C(=O)O1', ['6', '16']], ['[13*]C1Cc2cc([16*])ccc2C(=O)O1', '[16*]c1ccccc1', ['13', '16']]] |
O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O | {
"ESOL (logS)": -6.9652016,
"LogP": 3.4377000000000013,
"Molecular Weight": 386.36300000000006,
"QED": 0.6687273674392269
} | C22H14N2O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[16*]c1ccccc1', ['10', '16']]] |
CCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCn2cc[n+](CCCCCCCCCCC)c2)c1 | {
"ESOL (logS)": -39.482254799999986,
"LogP": 13.08779999999998,
"Molecular Weight": 669.184,
"QED": 0.05035933053715747
} | C44H84N4+2 | ['[9*]n1cc[n+](CCCCCCCCCCC)c1', '[8*]CCCCCCCCCCCCCCCC[8*]', '[9*]n1cc[n+](CCCCCCCCCCC)c1'] | [['[8*]CCCCCCCCCCCCCCCC[8*]', '[9*]n1cc[n+](CCCCCCCCCCC)c1', ['8', '9']], ['[8*]CCCCCCCCCCCCCCCC[8*]', '[9*]n1cc[n+](CCCCCCCCCCC)c1', ['8', '9']]] |
CC(=O)c1ccc(NC(=O)C(C)S(=O)(=O)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -7.158570600000001,
"LogP": 2.829200000000001,
"Molecular Weight": 349.383,
"QED": 0.6647890640196752
} | C17H16FNO4S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C)S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccc(F)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2SC#N)cc1 | {
"ESOL (logS)": -8.382621600000004,
"LogP": 5.583600000000004,
"Molecular Weight": 396.92800000000005,
"QED": 0.33330576544003726
} | C19H13ClN4S2 | ['[16*]c1ccc(C)cc1', '[14*]c1nn2c([14*])c([14*])nc2s1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[11*]SC#N'] | [['[8*]C[8*]', '[14*]c1nn2c([14*])c([14*])nc2s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11*]SC#N', '[14*]c1nn2c([14*])c([14*])nc2s1', ['11', '14']], ['[14*]c1nn2c([14*])c([14*])nc2s1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(=O)N1CCN(Cc2nc(-c3ccc(C)c(C)c3)cs2)CC1 | {
"ESOL (logS)": -5.786063000000001,
"LogP": 3.0910400000000022,
"Molecular Weight": 329.4690000000001,
"QED": 0.8680992336411523
} | C18H23N3OS | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
CC(C)(C)c1cc(-c2n[nH]c(N)n2)cc(C(C)(C)C)c1O | {
"ESOL (logS)": -4.019384000000001,
"LogP": 3.354500000000001,
"Molecular Weight": 288.39500000000004,
"QED": 0.7505139396628872
} | C16H24N4O | ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', '[14*]c1n[nH]c(N)n1', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[14*]c1n[nH]c(N)n1', '[16*]c1cc([16*])c(O)c([16*])c1', ['14', '16']]] |
CCCN(Cc1ccccc1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12 | {
"ESOL (logS)": -11.845648200000003,
"LogP": 7.933620000000006,
"Molecular Weight": 435.3980000000001,
"QED": 0.3056704373709409
} | C26H24Cl2N2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cc(C)nc2c([16*])cccc12', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc(C)nc2c([16*])cccc12', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1cc(C)nc2c([16*])cccc12', '[16*]c1ccc(Cl)cc1Cl', ['16', '16']]] |
CC(C)(OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F | {
"ESOL (logS)": -10.590415800000002,
"LogP": 4.610500000000004,
"Molecular Weight": 504.4840000000001,
"QED": 0.46052923393987416
} | C25H24F4N4O3 | ['[4*]C(C)(C)C(F)(F)F', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CNC(=O)C1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@@H]1CNC(=O)C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])cc1[... |
CN1CCN(c2ccnc3ccc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)cc23)CC1 | {
"ESOL (logS)": -10.507311000000005,
"LogP": 4.746800000000004,
"Molecular Weight": 466.58500000000026,
"QED": 0.42614439418826017
} | C29H30N4O2 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc2nccc([16*])c2c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc2nccc([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2nccc([16*])c2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[... |
O=C(NC1CCSc2c(F)cccc21)c1cccc(Cl)c1 | {
"ESOL (logS)": -5.918164800000001,
"LogP": 4.446000000000002,
"Molecular Weight": 321.8040000000001,
"QED": 0.8852790166864917
} | C16H13ClFNOS | ['[1*]C([6*])=O', '[5*]NC1CCSc2c(F)cccc21', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]NC1CCSc2c(F)cccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
CCOC(=O)c1ccc(NC(=O)c2cc(F)c(F)c(F)c2)c(O)c1 | {
"ESOL (logS)": -6.547722800000001,
"LogP": 3.238500000000002,
"Molecular Weight": 339.269,
"QED": 0.5093642387905053
} | C16H12F3NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)c(F)c(F)c1'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)c(F)c(F)c1', ['6', '16']]] |
c1ccc2c(N3CCCCC3)c3c(nc2c1)CCCC3 | {
"ESOL (logS)": -4.685062600000001,
"LogP": 4.103900000000003,
"Molecular Weight": 266.388,
"QED": 0.7721030902979381
} | C18H22N2 | ['[16*]c1c2c(nc3ccccc13)CCCC2', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[16*]c1c2c(nc3ccccc13)CCCC2', ['5', '16']]] |
COc1cccc2c1C(CNC(=O)c1ccccc1)NCC2 | {
"ESOL (logS)": -5.764054000000001,
"LogP": 2.3120000000000003,
"Molecular Weight": 296.37000000000006,
"QED": 0.910092011736103
} | C18H20N2O2 | ['[3*]OC', '[4*]CC1NCCc2cccc([16*])c21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC1NCCc2cccc([16*])c21', ['3', '16']], ['[4*]CC1NCCc2cccc([16*])c21', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2 | {
"ESOL (logS)": -9.028009800000003,
"LogP": 4.249900000000003,
"Molecular Weight": 376.5440000000002,
"QED": 0.7651622959330172
} | C25H32N2O | ['[6*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)CCNCC2'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)CCNCC2', ['6', '16']], ['[6*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1c(=O)ccn(CC(=O)Oc2ccccc2Br)c1=O | {
"ESOL (logS)": -4.343211999999999,
"LogP": 0.9150999999999994,
"Molecular Weight": 339.14500000000004,
"QED": 0.6158438065970061
} | C13H11BrN2O4 | ['[9*]n1ccc(=O)n(C)c1=O', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)n(C)c1=O', ['8', '9']]] |
O=C1CCC[C@]2(CN(S(=O)(=O)N3CCOCC3)C[C@H]2c2cccnc2)N1 | {
"ESOL (logS)": -4.083835000000001,
"LogP": 0.09670000000000206,
"Molecular Weight": 380.4700000000001,
"QED": 0.8028564420866423
} | C17H24N4O4S | ['[15*][C@@H]1CN(S(=O)(=O)N2CCOCC2)C[C@]12CCCC(=O)N2', '[16*]c1cccnc1'] | [['[15*][C@@H]1CN(S(=O)(=O)N2CCOCC2)C[C@]12CCCC(=O)N2', '[16*]c1cccnc1', ['15', '16']]] |
CCc1ccc(CC(=O)Nc2cc(C)nn2C(C)C)cc1 | {
"ESOL (logS)": -7.260516800000001,
"LogP": 3.516020000000002,
"Molecular Weight": 285.391,
"QED": 0.9133834119794727
} | C17H23N3O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nc(C)cc1[14*]', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cl.c1cnc2ccc(N3CCN4CCC3C4)cc2c1 | {
"ESOL (logS)": -3.6989216000000003,
"LogP": 2.5509000000000004,
"Molecular Weight": 275.78299999999996,
"QED": 0.7973723068984122
} | C15H18ClN3 | ['Cl', '[16*]c1ccc2ncccc2c1', '[5*]N1CCN2CCC1C2'] | [['[5*]N1CCN2CCC1C2', '[16*]c1ccc2ncccc2c1', ['5', '16']]] |
O=P(O)(O)CNCc1cc(Br)cc2nc(O)c(O)nc12 | {
"ESOL (logS)": -4.979199400000001,
"LogP": 1.0282999999999998,
"Molecular Weight": 364.0920000000001,
"QED": 0.5078045697339414
} | C10H11BrN3O5P | ['[5*]NCP(=O)(O)O', '[4*]C[8*]', '[16*]c1cc(Br)cc2nc(O)c(O)nc12'] | [['[4*]C[8*]', '[5*]NCP(=O)(O)O', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(Br)cc2nc(O)c(O)nc12', ['8', '16']]] |
CCCNC(=O)CCC1Cc2ccccc2NC1=O | {
"ESOL (logS)": -6.2154834,
"LogP": 2.1038,
"Molecular Weight": 260.337,
"QED": 0.8514855808547118
} | C15H20N2O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1Cc2ccccc2NC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1Cc2ccccc2NC1=O', ['8', '15']]] |
Cc1nc(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)n[nH]c1=O | {
"ESOL (logS)": -7.682897000000001,
"LogP": 4.272320000000002,
"Molecular Weight": 406.66700000000003,
"QED": 0.7023046216392244
} | C17H13BrClN3O2 | ['[14*]c1n[nH]c(=O)c(C)n1', '[8*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', '[3*]O[3*]', '[16*]c1cccc(Br)c1'] | [['[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1', ['3', '16']], ['[8*]C[8*]', '[14*]c1n[nH]c(=O)c(C)n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CC(C)NC(=O)C(C)N1C(=O)CCCc2ccccc21 | {
"ESOL (logS)": -4.9925267999999985,
"LogP": 2.2689999999999992,
"Molecular Weight": 274.364,
"QED": 0.9188951132532076
} | C16H22N2O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C(C)N1C(=O)CCCc2ccccc21'] | [['[1*]C(=O)C(C)N1C(=O)CCCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]] |
CCOC(=O)c1c(C)oc2ncn(CC(=O)NC(C)(C)C)c(=O)c12 | {
"ESOL (logS)": -5.226503600000001,
"LogP": 1.3893199999999997,
"Molecular Weight": 335.3600000000001,
"QED": 0.8469283633341144
} | C16H21N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cnc2oc(C)c([16*])c2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cnc2oc(C)c([16*])c2c1=O', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2oc(C)c([16*])c2c1=O', ['8', '9']]] |
CNc1ncc(C(=O)OCc2ccccc2C)c2nc(-c3ccco3)nn12 | {
"ESOL (logS)": -7.146532000000002,
"LogP": 3.091420000000001,
"Molecular Weight": 363.37700000000007,
"QED": 0.5444743739347088
} | C19H17N5O3 | ['[5*]NC', '[14*]c1nc2c([16*])cnc([14*])n2n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1C', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]NC', '[14*]c1nc2c([16*])cnc([14*])n2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])cnc([14*])n2n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[14*]c1nc2c([16*])cnc([14*])n2n1', '[14*]c1ccco1', ['14', ... |
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