smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2N)cc1)C(=O)NO | {
"ESOL (logS)": -4.893538,
"LogP": 0.6566000000000001,
"Molecular Weight": 377.4000000000001,
"QED": 0.23166319915327593
} | C21H19N3O4 | ['[4*][C@H](C(=O)NO)[C@@H](C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#CC#Cc2ccccc2N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(=O)NO)[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#CC#Cc2ccccc2N)cc1', ['6', '16']]] |
CC(=O)O[C@@H]1[C@H](C)[C@@H](O)/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C(C)=C(NC(=O)/C=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O | {
"ESOL (logS)": -5.412215800000003,
"LogP": 2.826920000000001,
"Molecular Weight": 683.7510000000003,
"QED": 0.2362817770607144
} | C36H45NO12 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C\\C(=O)NC2=C(C)C(=O)c3c(c(O)c(C)c4c3[C@H](O)[C@](C)(O/C=C/[C@H](O)[C@H]1C)O4)C2=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C\\C(=O)NC2=C(C)C(=O)c3c(c(O)c(C)c4c3[C@H](O)[C@](C)(O/C=C/[C@H](O)[C@H]1C)O4)C2=O', ['3', '15']]] |
O=C1N(c2nnc(N3CCC(N4CCCCC4)CC3)s2)CCN1C1CCCC1 | {
"ESOL (logS)": -6.914182800000003,
"LogP": 3.1774000000000022,
"Molecular Weight": 404.58400000000023,
"QED": 0.7714616379670586
} | C20H32N6OS | ['[10*]N1CCN([10*])C1=O', '[14*]c1nnc([14*])s1', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1', '[15*]C1CCCC1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[10*]N1CCN([10*])C1=O', '[14*]c1nnc([14*])s1', ['10', '14']], ['[10*]N1CCN([10*])C1=O', '[15*]C1CCCC1', ['10', '15']]] |
COc1ccc(SCC2CN(C)CCC2c2ccc(F)cc2)cc1.Cl | {
"ESOL (logS)": -8.912783800000003,
"LogP": 5.083700000000005,
"Molecular Weight": 381.944,
"QED": 0.6696169374531752
} | C20H25ClFNOS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]C[8*]', '[15*]C1CCN(C)CC1[15*]', '[16*]c1ccc(F)cc1', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*]C1CCN(C)CC1[15*]', ['8', '15']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[15*]C1CCN(C)CC1[15*]', '[16*]c1ccc(F)cc1', ['15', '16']]] |
O/N=C/c1cc[n+](C[n+]2ccc(/C=N/O)cc2)cc1 | {
"ESOL (logS)": -4.2470102,
"LogP": 0.3835999999999991,
"Molecular Weight": 258.28100000000006,
"QED": 0.3600687290922669
} | C13H14N4O2+2 | ['O/N=C/c1cc[n+](C[n+]2ccc(/C=N/O)cc2)cc1'] | [] |
Cc1ccc(S(=O)(=O)NCC23C=CC(CC(=O)C2)O3)cc1 | {
"ESOL (logS)": -5.2136128,
"LogP": 1.33002,
"Molecular Weight": 307.37100000000004,
"QED": 0.8518575020399106
} | C15H17NO4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C12C=CC(CC(=O)C1)O2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C[8*]', '[15*]C12C=CC(CC(=O)C1)O2', ['8', '13']]] |
O=c1ccn([C@@H]2OC[C@@](O)(CO)[C@H]2O)c(=O)[nH]1 | {
"ESOL (logS)": -0.3123696,
"LogP": -2.8503000000000003,
"Molecular Weight": 244.203,
"QED": 0.44355971799500615
} | C9H12N2O6 | ['[9*]n1ccc(=O)[nH]c1=O', '[13*][C@@H]1OC[C@]([15*])(O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1OC[C@]([15*])(O)[C@H]1O', ['8', '15']], ['[9*]n1ccc(=O)[nH]c1=O', '[13*][C@@H]1OC[C@]([15*])(O)[C@H]1O', ['9', '13']]] |
CN(CC(=O)N1CCCC1)c1ncnc2ccsc12 | {
"ESOL (logS)": -4.5459,
"LogP": 1.7498999999999993,
"Molecular Weight": 276.365,
"QED": 0.8567237487358828
} | C13H16N4OS | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[14*]c1ncnc2ccsc12'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2ccsc12', ['5', '14']]] |
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCNC(C)=O | {
"ESOL (logS)": -11.732367800000002,
"LogP": 4.3045000000000035,
"Molecular Weight": 502.3440000000003,
"QED": 0.29777212952477117
} | C22H21BrFN5O3 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(Br)cc1F', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[14*]c... |
O=C(CCC(=O)N1CCN(C2CCCC2)CC1)Nc1nnc(C(F)(F)F)s1 | {
"ESOL (logS)": -7.0800772,
"LogP": 2.362399999999999,
"Molecular Weight": 405.44599999999997,
"QED": 0.813799907345172
} | C16H22F3N5O2S | ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCN([5*])CC1', '[15*]C1CCCC1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[15*]C1CCCC1', ['5', '15']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1cccc2c(CC(=O)Nc3cccnc3-n3cncn3)c[nH]c12 | {
"ESOL (logS)": -6.0576039999999995,
"LogP": 2.6332199999999997,
"Molecular Weight": 332.3670000000001,
"QED": 0.6011398543925915
} | C18H16N6O | ['[16*]c1c[nH]c2c(C)cccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2c(C)cccc12', ['8', '16']], ['[9*]n1cncn1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
NC(=O)C1(NC(=O)CSc2ccncc2)CCCCC1 | {
"ESOL (logS)": -5.8942334,
"LogP": 1.4780999999999995,
"Molecular Weight": 293.3920000000001,
"QED": 0.8052405371600521
} | C14H19N3O2S | ['[6*]C(N)=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[11*]S[11*]', '[16*]c1ccncc1', ['11', '16']]] |
O=C(NC(c1ccccc1)c1ccsc1)C1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -9.502939400000002,
"LogP": 4.865900000000004,
"Molecular Weight": 390.5520000000002,
"QED": 0.6514462821698054
} | C24H26N2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccsc1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccsc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1c... |
CCC1NC(=O)c2cc3ccccc3cc2-n2c1nc1cc(C)cc(C)c1c2=O | {
"ESOL (logS)": -5.368047400000004,
"LogP": 4.350240000000003,
"Molecular Weight": 383.4510000000002,
"QED": 0.5314437752318413
} | C24H21N3O2 | ['CCC1NC(=O)c2cc3ccccc3cc2-n2c1nc1cc(C)cc(C)c1c2=O'] | [] |
COCC(=O)NC(c1ccccc1)c1nnc(N2CCCC2)o1 | {
"ESOL (logS)": -6.738172200000001,
"LogP": 1.5218,
"Molecular Weight": 316.3610000000002,
"QED": 0.8701498567218496
} | C16H20N4O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1nnc([14*])o1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1nnc([14*])o1', ['5', '14']], ['[4*]C([8*])[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1ccc(-c2cn3c(=O)c4ncn([C@H]5CO[C@@H](CO)O5)c4nc3[nH]2)cc1 | {
"ESOL (logS)": -4.167869,
"LogP": 0.7747799999999997,
"Molecular Weight": 378.34800000000007,
"QED": 0.5384068345016745
} | C18H14N6O4 | ['[16*]c1ccc(C#N)cc1', '[9*]n1cnc2c(=O)n3cc([14*])[nH]c3nc21', '[13*][C@@H]1OC[C@H]([13*])O1', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1OC[C@H]([13*])O1', ['8', '13']], ['[9*]n1cnc2c(=O)n3cc([14*])[nH]c3nc21', '[13*][C@@H]1OC[C@H]([13*])O1', ['9', '13']], ['[9*]n1cnc2c(=O)n3cc([14*])[nH]c3nc21', '[16*]c1ccc(C#N)cc1', ['14', '16']]] |
COc1ccc(CC(C)NCC(O)c2cc(N)cc(CO)c2)cc1 | {
"ESOL (logS)": -8.4897106,
"LogP": 2.0239000000000003,
"Molecular Weight": 330.42800000000005,
"QED": 0.5563528037840708
} | C19H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C(C)C[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cc([16*])cc(N)c1', '[8*]CO'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1cc([16*])cc(N)c1', ['8', '16']], ['[8*]CO', '[16*]c1cc([16*])cc(N)c1', ['8', '16']]] |
CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)C2O | {
"ESOL (logS)": -6.9046982,
"LogP": 0.002799999999999525,
"Molecular Weight": 431.44100000000014,
"QED": 0.2685387991399282
} | C22H25NO8 | ['[7*]=CCC', '[7*]=C[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)NC([13*])([13*])C2O', '[3*]OC', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[3*]OC', '[7*]=C[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)NC([13*])([13*])C2O', ['3', '4']], ['[6*]C([6*])=O', '[7*]=C[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)NC([13*])([13*])C2O', ['6', '13']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=CCC', '[7*]=C[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)NC([13*])(... |
Cn1cc(C2CN(Cc3cccc(-n4cccn4)c3)CCO2)cn1 | {
"ESOL (logS)": -5.782039000000001,
"LogP": 2.1792999999999996,
"Molecular Weight": 323.40000000000015,
"QED": 0.7382772971042447
} | C18H21N5O | ['[16*]c1cnn(C)c1', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1cnn(C)c1', ['13', '16']]] |
O=C(COc1ccccc1)NC(Cc1ccccc1)C(O)C(F)(F)F | {
"ESOL (logS)": -8.591851,
"LogP": 2.7161000000000013,
"Molecular Weight": 353.34,
"QED": 0.8047300142468743
} | C18H18F3NO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C(C[8*])C(O)C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C(C[8*])C(O)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])C(O)C(F)(F)F', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc2c1-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN=[N+]=[N-])C2=O | {
"ESOL (logS)": -8.744257000000003,
"LogP": 3.8301000000000034,
"Molecular Weight": 405.37000000000023,
"QED": 0.11968133662893936
} | C20H15N5O5 | ['[3*]OC', '[9*]n1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cccc([16*])c1-2', '[8*]CCCN=[N+]=[N-]'] | [['[3*]OC', '[9*]n1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cccc([16*])c1-2', ['3', '16']], ['[8*]CCCN=[N+]=[N-]', '[9*]n1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cccc([16*])c1-2', ['8', '9']]] |
CN(CC#CCNC(=O)c1nc2ccccc2s1)Cc1ccccc1 | {
"ESOL (logS)": -7.368390800000002,
"LogP": 3.161500000000001,
"Molecular Weight": 349.4590000000001,
"QED": 0.7198553745832212
} | C20H19N3OS | ['[5*]N([5*])C', '[4*]CC#CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccccc2s1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(CNC(=O)C(C)Oc2ccccc2C(F)(F)F)cs1 | {
"ESOL (logS)": -7.584052200000001,
"LogP": 3.554020000000002,
"Molecular Weight": 344.358,
"QED": 0.9023489882844719
} | C15H15F3N2O2S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccccc1C(=O)NCC(=O)NC(C)c1cc(C)oc1C | {
"ESOL (logS)": -7.515092000000001,
"LogP": 2.512240000000001,
"Molecular Weight": 330.38400000000007,
"QED": 0.8526576158980164
} | C18H22N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cc(C)oc1C', ['8'... |
O=C(COC1CCCCC1)Nc1cc(F)cc(N2CCOCC2)c1 | {
"ESOL (logS)": -7.154286400000003,
"LogP": 2.9501000000000017,
"Molecular Weight": 336.4070000000002,
"QED": 0.8981168880079609
} | C18H25FN2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[16*]c1cc([16*])cc(F)c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(F)c1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1cc([16*])cc(F)c1', ['5', '16']]] |
CC[C@@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O.Cl | {
"ESOL (logS)": -5.5188856,
"LogP": -0.49999999999999845,
"Molecular Weight": 335.78799999999995,
"QED": 0.5609451915521195
} | C13H22ClN3O5 | ['[1*]C(=O)[C@@H](N)[C@H](C)CC', '[5*]N[5*]', '[10*]N1C(=O)CC[C@H]([15*])C1=O', '[8*]CC(=O)O', 'Cl'] | [['[1*]C(=O)[C@@H](N)[C@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1C(=O)CC[C@H]([15*])C1=O', ['5', '15']], ['[8*]CC(=O)O', '[10*]N1C(=O)CC[C@H]([15*])C1=O', ['8', '10']]] |
Nc1ccc2c(C(=O)NC3CCCCC3)nccc2c1 | {
"ESOL (logS)": -4.474042600000001,
"LogP": 2.879500000000001,
"Molecular Weight": 269.34799999999996,
"QED": 0.8236528003875118
} | C16H19N3O | ['[14*]c1nccc2cc(N)ccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nccc2cc(N)ccc12', ['6', '14']]] |
COc1cc(OC)c2c(=O)cc(CN3CCN(c4ncccn4)CC3)oc2c1 | {
"ESOL (logS)": -6.594116000000001,
"LogP": 1.9223999999999999,
"Molecular Weight": 382.42000000000013,
"QED": 0.6621324191305008
} | C20H22N4O4 | ['[3*]OC', '[14*]c1cc(=O)c2c([16*])cc([16*])cc2o1', '[3*]OC', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[3*]OC', '[14*]c1cc(=O)c2c([16*])cc([16*])cc2o1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c2c([16*])cc([16*])cc2o1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)c2c([16*])cc([16*])cc2o1', ['8', '14']]] |
OCC(O)Cn1ccnc1-c1cc(F)cc(F)c1 | {
"ESOL (logS)": -4.7246082,
"LogP": 1.1814999999999996,
"Molecular Weight": 254.236,
"QED": 0.861037359004769
} | C12H12F2N2O2 | ['[8*]CC(O)CO', '[9*]n1ccnc1[14*]', '[16*]c1cc(F)cc(F)c1'] | [['[8*]CC(O)CO', '[9*]n1ccnc1[14*]', ['8', '9']], ['[9*]n1ccnc1[14*]', '[16*]c1cc(F)cc(F)c1', ['14', '16']]] |
Cc1cccc2n1cc(/C=C/c1ccc(/C=N/NC(=N)N)cc1)[n+]2C | {
"ESOL (logS)": -5.768739500000001,
"LogP": 2.05959,
"Molecular Weight": 333.4190000000001,
"QED": 0.295525649787252
} | C19H21N6+ | ['[7*]=Cc1cn2c(C)cccc2[n+]1C', '[7*]=Cc1ccc(/C=N/NC(=N)N)cc1'] | [['[7*]=Cc1cn2c(C)cccc2[n+]1C', '[7*]=Cc1ccc(/C=N/NC(=N)N)cc1', ['7', '7']]] |
N#Cc1c(NC(=O)COC(=O)C2CCC2)sc2c1CCC2 | {
"ESOL (logS)": -5.796976600000001,
"LogP": 2.3902800000000006,
"Molecular Weight": 304.3710000000001,
"QED": 0.8662134571912946
} | C15H16N2O3S | ['[14*]c1sc2c(c1C#N)CCC2', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC2', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']]] |
Cc1nc2cc(NC(=O)N3CCOCC3)ccc2n1-c1ccccc1 | {
"ESOL (logS)": -5.0904016,
"LogP": 3.1980200000000014,
"Molecular Weight": 336.395,
"QED": 0.7816871627698437
} | C19H20N4O2 | ['[9*]n1c(C)nc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[9*]n1c(C)nc2cc([16*])ccc21', ['5', '16']], ['[9*]n1c(C)nc2cc([16*])ccc21', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)NC(C)C(=O)N1CCc2ccc(Cl)cc2C1 | {
"ESOL (logS)": -3.96474,
"LogP": 1.7493,
"Molecular Weight": 280.755,
"QED": 0.8972135017113885
} | C14H17ClN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCc2ccc(Cl)cc2C1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCc2ccc(Cl)cc2C1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']]] |
CCN(Cc1cccc(F)c1)C(=O)Nc1cnn(C)c1 | {
"ESOL (logS)": -5.895469,
"LogP": 2.613200000000001,
"Molecular Weight": 276.315,
"QED": 0.932851346439787
} | C14H17FN4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1ccnc(NCc2coc(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)c2)c1 | {
"ESOL (logS)": -12.593329400000004,
"LogP": 5.613080000000004,
"Molecular Weight": 497.5950000000003,
"QED": 0.277531061876822
} | C30H31N3O4 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])co1', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])co1', ['8', '16']], ['[4*][C@@H](C[8*])C(=O)O'... |
COc1cc(N2CCN(C(=O)[C@@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 | {
"ESOL (logS)": -8.708788600000002,
"LogP": 3.192700000000001,
"Molecular Weight": 506.99800000000016,
"QED": 0.40960265888803954
} | C25H27ClN8O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H](C)N', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[14*]c1cnc2ccccn12'] | [['[1*]C(=O)[C@@H](C)N', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[14*]c1ncc(Cl)c([14... |
CCn1nc(C)cc1C(=O)N(CC(F)(F)F)c1ccccc1OC | {
"ESOL (logS)": -7.552610200000001,
"LogP": 3.429120000000002,
"Molecular Weight": 341.333,
"QED": 0.8370538212608302
} | C16H18F3N3O2 | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 | {
"ESOL (logS)": -8.5546036,
"LogP": 2.25462,
"Molecular Weight": 415.5150000000002,
"QED": 0.6450833608914085
} | C21H25N3O4S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cn1ccc(NC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)n1 | {
"ESOL (logS)": -5.787476800000001,
"LogP": 3.1266000000000016,
"Molecular Weight": 347.3740000000001,
"QED": 0.7389560503888127
} | C20H17N3O3 | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Cc2cc([16*])ccc2C(=O)O1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1Cc2cc([16*])ccc2C(=O)O1', ['6', '16']], ['[13*]C1Cc2cc([16*])ccc2C(=O)O1', '[16*]c1ccccc1', ['13', '16']]] |
CCCN(CCC)C(=O)C1CCN(C(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -8.118021,
"LogP": 3.187400000000002,
"Molecular Weight": 316.44500000000005,
"QED": 0.8084982886439315
} | C19H28N2O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CNC(=O)c1ccccc1CSc1nc2ccccc2o1 | {
"ESOL (logS)": -6.512086400000001,
"LogP": 3.479700000000002,
"Molecular Weight": 298.367,
"QED": 0.74922839872081
} | C16H14N2O2S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2o1', ['11', '14']]] |
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC[C@]57OC[C@@]8(CC[C@](C)(CO)C[C@H]85)[C@H](O)C[C@]76C)C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -12.205727000000003,
"LogP": -3.2482999999999964,
"Molecular Weight": 1209.3800000000006,
"QED": 0.08056178347978585
} | C58H96O26 | ['[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1OC[C@H]([15*])[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@]45OC[C@@]6(CC[C@@]([15*])(C)C[C... | [['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@H]([15*])[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*... |
CCCCn1c(=O)c2c(c3cc(C(=O)NC(C)(C)C)ccc31)CCCCC2 | {
"ESOL (logS)": -7.718074200000004,
"LogP": 4.598800000000004,
"Molecular Weight": 368.52100000000024,
"QED": 0.8020477378827184
} | C23H32N2O2 | ['[8*]CCCC', '[9*]n1c(=O)c2c(c3cc([16*])ccc31)CCCCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)c2c(c3cc([16*])ccc31)CCCCC2', ['6', '16']], ['[8*]CCCC', '[9*]n1c(=O)c2c(c3cc([16*])ccc31)CCCCC2', ['8', '9']]] |
COC(=O)c1sc(NC(=O)c2ccc(F)cc2C)nc1C1CC1 | {
"ESOL (logS)": -6.686466000000002,
"LogP": 3.506920000000002,
"Molecular Weight": 334.3720000000001,
"QED": 0.8689664706030409
} | C16H15FN2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1C', ['6', '16']], ['[14*]c1nc([14*])c([14*])s1', '[15*]C1CC1', ['14', '15']]] |
Cc1ccc(CNC(=O)NCC(=O)NCC2CCCO2)cc1 | {
"ESOL (logS)": -6.4636781999999995,
"LogP": 1.08942,
"Molecular Weight": 305.37800000000004,
"QED": 0.7358661786657335
} | C16H23N3O3 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[1... |
Cc1oc(-c2ccc(Cl)cc2)cc1-c1nn2c(-c3ccco3)nnc2s1 | {
"ESOL (logS)": -7.332369000000003,
"LogP": 5.334620000000003,
"Molecular Weight": 382.83200000000005,
"QED": 0.42122080744564877
} | C18H11ClN4O2S | ['[14*]c1cc([16*])c(C)o1', '[16*]c1ccc(Cl)cc1', '[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccco1'] | [['[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1cc([16*])c(C)o1', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1nn2c([14*])nnc2s1', '[14*]c1cc([16*])c(C)o1', ['14', '16']]] |
Cc1cc(Cl)ccc1S(=O)(=O)NCCNS(C)(=O)=O | {
"ESOL (logS)": -6.210157,
"LogP": 0.4759200000000002,
"Molecular Weight": 326.82700000000006,
"QED": 0.7434949601872093
} | C10H15ClN2O4S2 | ['[12*]S(=O)(=O)c1ccc(Cl)cc1C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1C', ['5', '12']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']]] |
CN(CC(=O)NCC(C)(C)C(N)=O)C(=O)c1ccccc1 | {
"ESOL (logS)": -5.9997452,
"LogP": 0.38630000000000064,
"Molecular Weight": 291.351,
"QED": 0.7935999229154767
} | C15H21N3O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(C)(C)C(N)=O', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(C)(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1c(CNC(=O)C2CCCN(C(N)=O)C2)oc2ccccc12 | {
"ESOL (logS)": -5.038628199999999,
"LogP": 2.1481199999999996,
"Molecular Weight": 315.37299999999993,
"QED": 0.9092591579867123
} | C17H21N3O3 | ['[14*]c1oc2ccccc2c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1oc2ccccc2c1C', ['8', '14']]] |
C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccc(F)cc1 | {
"ESOL (logS)": -12.444112400000002,
"LogP": 2.5873999999999997,
"Molecular Weight": 595.4920000000003,
"QED": 0.22230452792864014
} | C26H28F2N3O9P | ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)F', '[9*]n1ccc(=O)[nH]c1=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)F', ['8', '13']], ... |
CC(COc1ccc(F)cc1)NC(=O)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -7.428512800000002,
"LogP": 3.4449000000000014,
"Molecular Weight": 330.35900000000015,
"QED": 0.8826927540418008
} | C18H19FN2O3 | ['[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']]] |
Cc1ccsc1C1Nc2ccccc2C(=O)N1c1ccccc1 | {
"ESOL (logS)": -6.083986000000001,
"LogP": 4.827620000000003,
"Molecular Weight": 320.41700000000003,
"QED": 0.7334192492450861
} | C19H16N2OS | ['[14*]c1sccc1C', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccccc1'] | [['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccccc1', ['10', '16']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1sccc1C', ['13', '14']]] |
Cc1ccccc1C1CN(Cc2cnc3cnccn23)C(C)CO1 | {
"ESOL (logS)": -5.618778000000002,
"LogP": 2.9997200000000017,
"Molecular Weight": 322.4120000000001,
"QED": 0.7433224037821854
} | C19H22N4O | ['[16*]c1ccccc1C', '[5*]N1CC([13*])OCC1C', '[4*]C[8*]', '[14*]c1cnc2cnccn12'] | [['[4*]C[8*]', '[5*]N1CC([13*])OCC1C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc2cnccn12', ['8', '14']], ['[5*]N1CC([13*])OCC1C', '[16*]c1ccccc1C', ['13', '16']]] |
NNC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 | {
"ESOL (logS)": -4.9849042,
"LogP": 2.4141000000000004,
"Molecular Weight": 290.326,
"QED": 0.4407756055167676
} | C17H14N4O | ['[6*]C(=O)NN', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)NN', '[14*]c1cc([14*])nc([14*])n1', ['6', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc(C(=O)NC(C)(C)C)c4)c(C)c3)c2c1 | {
"ESOL (logS)": -11.743619000000004,
"LogP": 5.116520000000004,
"Molecular Weight": 551.6470000000003,
"QED": 0.26063091802943217
} | C32H33N5O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC#Cc1ccc2ncnc([14*])c2c1', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC#Cc1ccc2ncnc([14*])c2c1', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*... |
CNC(=O)c1cc(NC(=O)C2CCCC2)n(C)n1 | {
"ESOL (logS)": -3.7881643999999985,
"LogP": 0.9083999999999994,
"Molecular Weight": 250.30199999999994,
"QED": 0.8367739798884779
} | C12H18N4O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
COc1cccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4cccc(Cl)c4)cc2CC3)c1OC | {
"ESOL (logS)": -10.883627600000004,
"LogP": 5.199020000000005,
"Molecular Weight": 491.9750000000003,
"QED": 0.38422680221698746
} | C27H26ClN3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc2c(n1)-c1c(oc([14*])c1C)CC2', '[8*]C[8*]', '[16*]c1cccc(Cl)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc2c(n1)-c1c(oc([14*])c1C)CC2', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc2c(n1)-c1c(oc([14*])c1C)CC2', ['8... |
CN(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 | {
"ESOL (logS)": -6.444048400000002,
"LogP": 3.1053000000000015,
"Molecular Weight": 325.43700000000007,
"QED": 0.8016964621870061
} | C18H19N3OS | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCC3'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCC3', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)OC(=O)n1ncc2cc(Br)c(N)cc21 | {
"ESOL (logS)": -3.3728814000000007,
"LogP": 3.164200000000001,
"Molecular Weight": 312.16700000000003,
"QED": 0.7586120495059843
} | C12H14BrN3O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)n1ncc2cc(Br)c(N)cc21'] | [['[1*]C(=O)n1ncc2cc(Br)c(N)cc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1 | {
"ESOL (logS)": -6.575963200000002,
"LogP": 3.399020000000002,
"Molecular Weight": 457.51300000000015,
"QED": 0.46922035129779743
} | C25H24FN7O | ['[16*]c1ccc(C)cc1[16*]', '[9*]n1nccn1', '[1*]C([6*])=O', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', '[14*]c1ncc2ccc(F)cc2n1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['1', '5']], ['[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', '[14*]c1ncc2ccc(F)cc2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[9*]n1nccn1', '[16*]c1ccc(C)cc1[16*]', ['9', '16']]] |
COc1cc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)o2)cc(OC)c1OC | {
"ESOL (logS)": -9.356635400000002,
"LogP": 2.3139000000000003,
"Molecular Weight": 451.4320000000002,
"QED": 0.5127948067106322
} | C19H18FN3O7S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccc(F)cc1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(F)cc1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1nnc([14*]... |
CCOC(=O)/C=C/COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl | {
"ESOL (logS)": -11.392835000000003,
"LogP": 6.080600000000004,
"Molecular Weight": 463.2350000000001,
"QED": 0.36804909077395803
} | C20H15Cl2F3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[4*]CC=[7*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16... |
O=S1(=O)c2ccccc2CN1c1cccc(Oc2ccccc2)c1 | {
"ESOL (logS)": -6.592194,
"LogP": 4.187800000000003,
"Molecular Weight": 337.4,
"QED": 0.7198727195281003
} | C19H15NO3S | ['[5*]N1Cc2ccccc2S1(=O)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N1Cc2ccccc2S1(=O)=O', '[16*]c1cccc([16*])c1', ['5', '16']]] |
COc1cc(-c2noc(CC3(O)CCCC3)n2)ccn1 | {
"ESOL (logS)": -5.2972236,
"LogP": 1.9877999999999998,
"Molecular Weight": 275.30799999999994,
"QED": 0.918557714071093
} | C14H17N3O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[15*]C1(O)CCCC1'] | [['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[15*]C1(O)CCCC1', ['8', '15']], ['[14*]c1noc([14*])n1', '[14*]c1cc([16*])ccn1', ['14', '16']]] |
COc1cc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc(OC)c1 | {
"ESOL (logS)": -9.990384600000002,
"LogP": 5.291440000000005,
"Molecular Weight": 436.57700000000017,
"QED": 0.5267316673075209
} | C25H28N2O3S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[8*]C[8*]', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[14*]c1nc(C)sc1[14*]', '[16*]c1cccc(C)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)sc1[14*]', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1cc([16*])cc([16*])c1',... |
COc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2C)c1 | {
"ESOL (logS)": -6.840020400000001,
"LogP": 3.4719000000000024,
"Molecular Weight": 341.40700000000004,
"QED": 0.8542617038585492
} | C20H23NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(=O)Nc1cc(C(=O)Nc2ccccc2C(C)=O)ccc1F | {
"ESOL (logS)": -6.459329200000001,
"LogP": 3.2390000000000017,
"Molecular Weight": 314.31600000000003,
"QED": 0.8507199138353199
} | C17H15FN2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1ccc(NC(=S)N/N=C/c2ccccn2)cc1 | {
"ESOL (logS)": -5.698173000000001,
"LogP": 2.4107000000000003,
"Molecular Weight": 286.36,
"QED": 0.5133458857051652
} | C14H14N4OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N/N=C/c1ccccn1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=S)N/N=C/c1ccccn1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(=O)c1cccc(C(=O)N2CCN(CC(C)C)C(=O)C2C)c1 | {
"ESOL (logS)": -5.9610892,
"LogP": 2.2181000000000006,
"Molecular Weight": 316.401,
"QED": 0.8003815752350707
} | C18H24N2O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1C', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1C', ['1', '5']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC(C)C', '[5*]N1CCN([10*])C(=O)C1C', ['8', '10']]] |
C[C@@H](C(=O)Nc1cccc(F)c1)[S@@](=O)Cc1noc(Cc2ccccc2)n1 | {
"ESOL (logS)": -8.963605200000002,
"LogP": 3.075400000000002,
"Molecular Weight": 387.4360000000001,
"QED": 0.673416152656911
} | C19H18FN3O3S | ['[1*]C(=O)[C@H](C)[S@@](=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)[S@@](=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C(=O)[C@H](C)[S@@](=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CSc1nnc(-c2ccc(NC(=S)NCCO)cc2)o1)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -10.804265400000002,
"LogP": 4.297100000000002,
"Molecular Weight": 483.40200000000027,
"QED": 0.24605685254553722
} | C19H16Cl2N4O3S2 | ['[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N[5*]', '[4*]CCO', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]CCO', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16'... |
CCOc1ccccc1C(=O)NCc1nnnn1-c1ccccc1 | {
"ESOL (logS)": -7.077137199999999,
"LogP": 1.9909999999999997,
"Molecular Weight": 323.356,
"QED": 0.7500157060173201
} | C17H17N5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '1... |
Cc1nccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1 | {
"ESOL (logS)": -6.225718,
"LogP": 2.1747199999999998,
"Molecular Weight": 297.36199999999997,
"QED": 0.8831377615959906
} | C16H19N5O | ['[14*]c1ccnc(C)n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[13*][C@H]1COC(N)=N1'] | [['[5*]N[5*]', '[14*]c1ccnc(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC[8*]', '[13*][C@H]1COC(N)=N1', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(C)N(C)C(=O)CSc1ccc(C(F)(F)F)cn1 | {
"ESOL (logS)": -7.414510600000002,
"LogP": 3.4494000000000025,
"Molecular Weight": 306.353,
"QED": 0.7812617123794604
} | C13H17F3N2OS | ['[4*]C(C)CC', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']]] |
O=C(c1ccsc1)N1Cc2nc(-c3ccccc3)sc2C1 | {
"ESOL (logS)": -5.530385800000001,
"LogP": 4.027600000000002,
"Molecular Weight": 312.4190000000001,
"QED": 0.71562697108023
} | C16H12N2OS2 | ['[1*]C([6*])=O', '[16*]c1ccsc1', '[5*]N1Cc2nc([14*])sc2C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1Cc2nc([14*])sc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[5*]N1Cc2nc([14*])sc2C1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1c(CCC(=O)Nc2cccc3cnccc23)cnn1C | {
"ESOL (logS)": -6.089272200000001,
"LogP": 2.848020000000001,
"Molecular Weight": 294.35800000000006,
"QED": 0.8046112792521927
} | C17H18N4O | ['[16*]c1cnn(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cccc2cnccc12'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
c1ccc(N2CCN(c3nc4ccccc4n4nnnc34)CC2)cc1 | {
"ESOL (logS)": -4.172007600000001,
"LogP": 1.9990999999999999,
"Molecular Weight": 331.38300000000015,
"QED": 0.559774072752451
} | C18H17N7 | ['[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2n2nnnc12'] | [['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2n2nnnc12', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2n1 | {
"ESOL (logS)": -9.2294856,
"LogP": 1.199,
"Molecular Weight": 467.4380000000002,
"QED": 0.2823092565430784
} | C22H21N5O7 | ['[16*]c1ccc2nc(N)nc(N)c2c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*][C@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c... |
C[C@H]1COc2c(CN3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | {
"ESOL (logS)": -4.5268746,
"LogP": 1.1974,
"Molecular Weight": 361.3730000000001,
"QED": 0.8547227208380115
} | C18H20FN3O4 | ['[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OC[C@@H]3C', '[4*]C[8*]', '[5*]N1CCNCC1', '[6*]C(=O)O'] | [['[4*]C[8*]', '[5*]N1CCNCC1', ['4', '5']], ['[6*]C(=O)O', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OC[C@@H]3C', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OC[C@@H]3C', ['8', '16']]] |
O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCCCC1 | {
"ESOL (logS)": -22.096677599999985,
"LogP": 11.803199999999986,
"Molecular Weight": 945.2679999999997,
"QED": 0.1188020193474355
} | C56H60N6O4S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', '[14*]c1cnc([14*])s1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1cnc([14*])s1', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[15*]C1C... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ... |
COc1ccccc1CNC(=O)c1[nH]ncc1Cl | {
"ESOL (logS)": -5.378411,
"LogP": 2.0016999999999996,
"Molecular Weight": 265.7,
"QED": 0.8885355884272093
} | C12H12ClN3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]ncc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1Cl', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)o1 | {
"ESOL (logS)": -14.973219800000006,
"LogP": 6.591600000000007,
"Molecular Weight": 715.8890000000001,
"QED": 0.20080952448173617
} | C37H57N5O9 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)C[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1nnc([14*])o1', '[4*][C@H]([8*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[C@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3... |
COc1ccc(Cl)cc1CC(=O)N=c1[nH]nc(-c2ccccn2)[nH]1 | {
"ESOL (logS)": -5.8784328,
"LogP": 2.1317999999999997,
"Molecular Weight": 343.774,
"QED": 0.7580904236468101
} | C16H14ClN5O2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[8*]CC(=O)N=c1[nH]nc([14*])[nH]1', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[8*]CC(=O)N=c1[nH]nc([14*])[nH]1', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']], ['[8*]CC(=O)N=c1[nH]nc([14*])[nH]1', '[14*]c1ccccn1', ['14', '14']]] |
CC(C)CC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O | {
"ESOL (logS)": -6.915914400000002,
"LogP": 2.0191,
"Molecular Weight": 424.4970000000003,
"QED": 0.7398400270498741
} | C24H28N2O5 | ['[14*]c1cc2n(c(=O)n1)CCc1cc(C#CC(O)CC(C)C)ccc1-2', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1COCCO1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2n(c(=O)n1)CCc1cc(C#CC(O)CC(C)C)ccc1-2', ['3', '14']], ['[4*]C[8*]', '[13*]C1COCCO1', ['8', '13']]] |
COc1ccc2c(c1)cc(C)n2-c1ccc(C(N)=O)c(Nc2ccccc2)c1 | {
"ESOL (logS)": -8.464640600000003,
"LogP": 4.790020000000003,
"Molecular Weight": 371.44,
"QED": 0.5298596361238241
} | C23H21N3O2 | ['[3*]OC', '[9*]n1c(C)cc2cc([16*])ccc21', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[3*]OC', '[9*]n1c(C)cc2cc([16*])ccc21', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[9*]n1c(C)cc2cc([16*])ccc21', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']]] |
CCc1cccc2c1NC1(CCCC1)CC2C | {
"ESOL (logS)": -4.693042400000002,
"LogP": 4.480900000000004,
"Molecular Weight": 229.3669999999999,
"QED": 0.7483056750019689
} | C16H23N | ['[8*]CC', '[16*]c1cccc2c1NC1(CCCC1)CC2C'] | [['[8*]CC', '[16*]c1cccc2c1NC1(CCCC1)CC2C', ['8', '16']]] |
Cn1cc(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cn1 | {
"ESOL (logS)": -4.7749612,
"LogP": 1.6565999999999996,
"Molecular Weight": 333.43600000000015,
"QED": 0.8827179715719465
} | C17H27N5O2 | ['[16*]c1cnn(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']]] |
C=CC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccc(C)cc2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1 | {
"ESOL (logS)": -15.813256600000004,
"LogP": 7.4355200000000075,
"Molecular Weight": 723.0449999999998,
"QED": 0.16707734498516097
} | C38H43BClF3N4O4 | ['[4*][C@@H](CC=C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1', '[5*]N[5*]', '[1*]C(=O)[C@@H]1C[C@@H](C[8*])c2c(Cl)nc([14*])c(=O)n21', '[16*]c1ccc(C)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)[C@@H]1C[C@@H](C[8*])c2c(Cl)nc([14*])c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC=C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[1*]C(=O)[C@@H]1C[C@@H](C[8*])c2c(Cl)nc([14*])c(=O)n21', ['5', '14']], ['[1*]C(=O)[C@@H]1C[C@@H](C[8*])... |
O=P(c1ccccc1)(c1ccccc1)c1cccc2c(-c3ccc(F)cc3)cc(-c3ccc(F)c(F)c3)nc12 | {
"ESOL (logS)": -11.532196000000006,
"LogP": 7.625500000000006,
"Molecular Weight": 535.5050000000001,
"QED": 0.21264253435632988
} | C33H21F3NOP | ['[14*]c1cc([16*])c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2n1', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)c(F)c1'] | [['[14*]c1cc([16*])c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2n1', '[16*]c1ccc(F)c(F)c1', ['14', '16']], ['[14*]c1cc([16*])c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2n1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
O=C(Nc1cccc(OC(F)F)c1)C1CN(C(=O)c2cnccn2)C1 | {
"ESOL (logS)": -6.4303968000000005,
"LogP": 1.7887,
"Molecular Weight": 348.309,
"QED": 0.8904930398715983
} | C16H14F2N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)F', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
CN(Cc1nccn1C(F)F)C(=O)c1ccccc1S(C)(=O)=O | {
"ESOL (logS)": -6.569758000000001,
"LogP": 1.9539000000000002,
"Molecular Weight": 343.3550000000001,
"QED": 0.831828415366026
} | C14H15F2N3O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F', '[1*]C([6*])=O', '[16*]c1ccccc1S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1S(C)(=O)=O', ['6', '16']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']]] |
C[C@@H](Cn1cccn1)NC(=O)NC[C@H](O)C[NH+]1CCCCC1 | {
"ESOL (logS)": -5.786931400000002,
"LogP": -0.9994999999999978,
"Molecular Weight": 310.42200000000014,
"QED": 0.5212612334269849
} | C15H28N5O2+ | ['[4*][C@@H](C)C[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[5*][NH+]1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*][NH+]1CCCCC1', ['4', '5']], ['[4*][C@@H](C)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
CC(=O)Nc1ccc(OC(=O)Cc2c(F)cccc2Cl)cc1 | {
"ESOL (logS)": -6.789685000000002,
"LogP": 3.585600000000002,
"Molecular Weight": 321.735,
"QED": 0.6913886235601115
} | C16H13ClFNO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
O=C(C1CCCCC1)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.750400800000003,
"LogP": 4.264800000000004,
"Molecular Weight": 428.96400000000017,
"QED": 0.7890552760313899
} | C23H29ClN4O2 | ['[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N1C[C@H]([15*])[C@@H](O)C[C@@H]1[13*]', '[9*]n1cc([14*])nn1', '[15*]C1CC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])[C@@H](O)C[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[9*]n1cc([14*])nn1', '[5*]N1C[C@H]([15*])[C@@H](O)C[C@@H]1[13*]', ['9', '15']], ['[5*]N1C[C@H]([15*])[C@@H](O)C[C@@H]1[13*]', '[16*]c1ccc(Cl)cc1', ['13', '16']], ['[9*]n1cc([14*])nn1', '[15*]C... |
Cc1ccsc1CN1CCc2nc(-c3ccncc3)[nH]c(=O)c2C1 | {
"ESOL (logS)": -5.5011788,
"LogP": 2.7601199999999997,
"Molecular Weight": 338.4360000000001,
"QED": 0.7975728758990878
} | C18H18N4OS | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N1CCc2nc([14*])[nH]c(=O)c2C1', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1CCc2nc([14*])[nH]c(=O)c2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']], ['[5*]N1CCc2nc([14*])[nH]c(=O)c2C1', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F | {
"ESOL (logS)": -5.9919546000000015,
"LogP": 4.318740000000002,
"Molecular Weight": 357.28200000000004,
"QED": 0.6415334337852217
} | C16H12F5N3O | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1F', '[14*]c1cc(C)nc2c([16*])c(C)nn12', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1F', ['3', '16']], ['[8*]C(F)(F)F', '[14*]c1cc(C)nc2c([16*])c(C)nn12', ['8', '14']], ['[16*]c1ccc([16*])c(F)c1F', '[14*]c1cc(C)nc2c([16*])c(C)nn12', ['16', '16']]] |
CN(CC(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O | {
"ESOL (logS)": -4.3335918,
"LogP": 0.24519999999999986,
"Molecular Weight": 286.30899999999997,
"QED": 0.8570350842401445
} | C11H14N2O5S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']]] |
CC(C)(C)[Si](C)(C)OCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -14.5083588,
"LogP": 9.3912,
"Molecular Weight": 618.6940000000003,
"QED": 0.16588789631265846
} | C32H32F6N2O2Si | ['[3*]O[Si](C)(C)C(C)(C)C', '[4*]C[8*]', '[14*]c1nc2ccccc2c([16*])c1[16*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[Si](C)(C)C(C)(C)C', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c([16*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', ... |
[NH3+][C@H]1CCC[C@H](C(F)(F)F)C1 | {
"ESOL (logS)": -1.6668503999999993,
"LogP": 1.3493999999999997,
"Molecular Weight": 168.18199999999996,
"QED": 0.5651329319548162
} | C7H13F3N+ | ['[15*][C@H]1CCC[C@H]([NH3+])C1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[15*][C@H]1CCC[C@H]([NH3+])C1', ['8', '15']]] |
C[NH+](CC(=O)Nc1nc2c(s1)COCC2)C1CC1 | {
"ESOL (logS)": -3.9616264,
"LogP": -0.16859999999999986,
"Molecular Weight": 268.36199999999997,
"QED": 0.7971211239320928
} | C12H18N3O2S+ | ['[5*][NH+]([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2c(s1)COCC2', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)COCC2', ['5', '14']], ['[5*][NH+]([5*])C', '[15*]C1CC1', ['5', '15']]] |
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