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egonw/gist:b8ca6377d2b85f825474a2866520f189

Last active December 31, 2016 20:33
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gistfile1.txt
Bad canonical SMILES for wd:Q410052: CC1=C2C(=O)CC(COC(=O)CC3=CC=C(O)C==C3)==C2C2OC(=O)C(=C)C2C(O)C1 Reason: SMILES string is invalid. Error message said: could not parse 'CC1=C2C(=O)CC(COC(=O)CC3=CC=C(O)C==C3)==C2C2OC(=O)C(=C)C2C(O)C1', Multiple bonds specified:
CC1=C2C(=O)CC(COC(=O)CC3=CC=C(O)C==C3)==C2C2OC(=O)C(=C)C2C(O)C1
^
Bad canonical SMILES for wd:Q898299: [Na+].[Na+].[O-]S(=O)(=O)c1cccc(c1)CN(c2ccc(cc2)\C(=C\4/C=C\C(=[N+](\CC)Cc3cccc(c3)S([O-])(=O)=O)/C=C/4)c5ccc(O)cc5S([O-])(=O)=O)CC Reason: SMILES string is invalid. Error message said: could not parse '[Na+].[Na+].[O-]S(=O)(=O)c1cccc(c1)CN(c2ccc(cc2)\C(=C\4/C=C\C(=[N+](\CC)Cc3cccc(c3)S([O-])(=O)=O)/C=C/4)c5ccc(O)cc5S([O-])(=O)=O)CC', Multiple directional bonds on atom 24
[Na+].[Na+].[O-]S(=O)(=O)c1cccc(c1)CN(c2ccc(cc2)\C(=C\4/C=C\C(=[N+](\CC)Cc3cccc(c3)S([O-])(=O)=O)/C=C/4)c5ccc(O)cc5S([O-])(=O)=O)CC
^
Bad canonical SMILES for wd:Q4596817: [O-]c1c(:o)c(:o)c([O-])c1:c(C#N)C#N Reason: SMILES string is invalid. Error message said: could not parse '[O-]c1c(:o)c(:o)c([O-])c1:c(C#N)C#N', Could not Kekulise
Bad canonical SMILES for wd:Q4691976: Brc1cc(nc1)C(=O)NC[C@H]4Cc2c(nc(n2)N)[C@@H](c3cnc(N)n3)[C@@H]4CNC(=O)c5cc(Br)cn5 Reason: SMILES string is invalid. Error message said: could not parse 'Brc1cc(nc1)C(=O)NC[C@H]4Cc2c(nc(n2)N)[C@@H](c3cnc(N)n3)[C@@H]4CNC(=O)c5cc(Br)cn5', Could not Kekulise
Bad canonical SMILES for wd:Q4637054: On1onc(c1N(=O)=O)N=Nc2non(O)c2N(=O)=O Reason: SMILES string is invalid. Error message said: could not parse 'On1onc(c1N(=O)=O)N=Nc2non(O)c2N(=O)=O', Could not Kekulise
Bad canonical SMILES for wd:Q4637166: CC(C)N(C)CCc2cnc1cccc(OC)c12 Reason: SMILES string is invalid. Error message said: could not parse 'CC(C)N(C)CCc2cnc1cccc(OC)c12', a valid kekulé structure could not be assigned
Bad canonical SMILES for wd:Q5638217: O=C3/C=C2/N4CCCO[C@@H]4Cc1cnc(c12)C3=O Reason: SMILES string is invalid. Error message said: could not parse 'O=C3/C=C2/N4CCCO[C@@H]4Cc1cnc(c12)C3=O', a valid kekulé structure could not be assigned
Bad canonical SMILES for wd:Q5205896: c6nc2ccccc2c6CC(C(=O)NC(CCCCN)C(=O)NC1C(O)C)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CSSCC(NC1=O)C(=O)NC(C(=O)O)C(O)C)NC(=O)C(Cc5ccccc5)NC(=O)CN(CC3)CCN(CC(=O)O)CCN(CC(O)=O)CCN3CC(=O)O Reason: SMILES string is invalid. Error message said: could not parse 'c6nc2ccccc2c6CC(C(=O)NC(CCCCN)C(=O)NC1C(O)C)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CSSCC(NC1=O)C(=O)NC(C(=O)O)C(O)C)NC(=O)C(Cc5ccccc5)NC(=O)CN(CC3)CCN(CC(=O)O)CCN(CC(O)=O)CCN3CC(=O)O', a valid kekulé structure could not be assigned
Bad canonical SMILES for wd:Q5712560: Oc1ccc(cc1)CC(N)C(=O)N2CCCC2C(=O)NC(Cc4cnc3ccccc34)C(=O)NC(C(O)=O)C(C)O Reason: SMILES string is invalid. Error message said: could not parse 'Oc1ccc(cc1)CC(N)C(=O)N2CCCC2C(=O)NC(Cc4cnc3ccccc34)C(=O)NC(C(O)=O)C(C)O', a valid kekulé structure could not be assigned
Bad canonical SMILES for wd:Q7077116: c3nc1ccccc1c3CC2NC(=O)C(NC(=O)C(NC(=O)C(N)Cc5ccccc5)CSSCC(C(=O)NC(C(O)=O)C(C)O)NC(=O)C(C(O)C)NC(=O)C(CCCCN)NC2=O)Cc4ccccc4 Reason: SMILES string is invalid. Error message said: could not parse 'c3nc1ccccc1c3CC2NC(=O)C(NC(=O)C(NC(=O)C(N)Cc5ccccc5)CSSCC(C(=O)NC(C(O)=O)C(C)O)NC(=O)C(C(O)C)NC(=O)C(CCCCN)NC2=O)Cc4ccccc4', a valid kekulé structure could not be assigned
Bad canonical SMILES for wd:Q6592650: CCCn1c2nc(nc2c(=O)n(c1=O)CCC)-c3ccc(cc3)OCC(=O)Nc4ccc(C(C)=O)cc4 Reason: SMILES string is invalid. Error message said: could not parse 'CCCn1c2nc(nc2c(=O)n(c1=O)CCC)-c3ccc(cc3)OCC(=O)Nc4ccc(C(C)=O)cc4', a valid kekulé structure could not be assigned
Bad canonical SMILES for wd:Q7368629: Cl\C\5=C\C=N/C/5=C4\O/C(=C2\c1nc3cc1C(C(C)C)C2CCCCCCCC3)/C(/OC)=C4 Reason: SMILES string is invalid. Error message said: could not parse 'Cl\C\5=C\C=N/C/5=C4\O/C(=C2\c1nc3cc1C(C(C)C)C2CCCCCCCC3)/C(/OC)=C4', a valid kekulé structure could not be assigned
Bad canonical SMILES for wd:Q6823964: CCCCN(C)CCc2cnc1ccccc12 Reason: SMILES string is invalid. Error message said: could not parse 'CCCCN(C)CCc2cnc1ccccc12', a valid kekulé structure could not be assigned
Bad canonical SMILES for wd:Q7846278: F[B-](F)(F)F.c1cccccc1 Reason: SMILES string is invalid. Error message said: could not parse 'F[B-](F)(F)F.c1cccccc1', a valid kekulé structure could not be assigned
Bad canonical SMILES for wd:Q14035811: Oc1cc(cc(O)c10)C=4Oc5cc(o)cc(O)c5C(=O)C=4OC3OC(COC2OC(C)C(O)C(O)C2O)C(O)c(O)C3O Reason: SMILES string is invalid. Error message said: could not parse 'Oc1cc(cc(O)c10)C=4Oc5cc(o)cc(O)c5C(=O)C=4OC3OC(COC2OC(C)C(O)C(O)C2O)C(O)c(O)C3O', Unclosed ring detected:
Oc1cc(cc(O)c10)C=4Oc5cc(o)cc(O)c5C(=O)C=4OC3OC(COC2OC(C)C(O)C(O)C2O)C(O)c(O)C3O
^
Bad canonical SMILES for wd:Q7907645: C2CNCCC2CCCc1ncnc1 Reason: SMILES string is invalid. Error message said: could not parse 'C2CNCCC2CCCc1ncnc1', a valid kekulé structure could not be assigned
Bad canonical SMILES for wd:Q7915670: O=C\3N4\C=C(\c2c1ccccc1nc2)N/C(=C4/N=C/3[C@@H](C)CC)CCC/N=C(\N)N Reason: SMILES string is invalid. Error message said: could not parse 'O=C\3N4\C=C(\c2c1ccccc1nc2)N/C(=C4/N=C/3[C@@H](C)CC)CCC/N=C(\N)N', a valid kekulé structure could not be assigned
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