Chembl filter out

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Revision as of 23:29, 30 September 2016 by Frodo (talk | contribs) (asdf)
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we do not load the following molecules from ChEMBL because they break something in ZINC

B(O)(O)OC(=O)[C@H](C)NC(=O)C1CCN(C1)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CC(C(=O)O)OC CHEMBL94895
CCCCCCC1C23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%13c%10c(c%10c%14c%13c%18c%14c%17c%17c%18c%16c%16c%15c%12c%12c%11c8C8c7c7c5C5C%11c4c(c%14c%11c%17c4=C5C75C([N+](CC55C8c%12c%16c5c%184)(C)C)CCCCCC)c%13C%102C[N+]1(C)C)C9C36.[I-].[I-] CHEMBL439119
CCCCCCCCCC1C23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%13c%10c(c%10c%14c%13c%18c%14c%17c%17c%18c%16c%16c%15c%12c%12c%11c8C8c7c7c5C5C%11c4c(c%14c%11c%17C4%11c%18c%14c%16c%12C8c%14c7C54C([N+](C%11)(C)C)CCCCCCCCC)c%13C%102C[N+]1(C)C)C9C36 CHEMBL1185343
C[N+]1(CC23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%10c%10c9c6c6c9c%10c%10c%14c%14c%13c%13c%15c%12c%12c%11c8c8c7c4C4C2=c2c7c%11c(c%15c%15c%13c%13c%14c%14c%10c9c9c%10c%14C%13C(c%157)c2c%10C3(C1COCCOCCOC)C9C65)c%12c8C%114)CCOCCOCCOC.[I-] CHEMBL264828
COCCOCCOCCN1CC23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%10c%10c9c6c6c9c%10c%10c%14c%14c%13c%13c%15c%12c%12c%11c8c8c7c4C4C2=c2c7c%11c(c%15c%15c%13c%13c%14c%14c%10c9c9c%10c%14C%13C(c%157)c2c%10C3(C1COCCOCCOC)C9C65)c%12c8C%114 CHEMBL217367
CN1CC23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%10c%10c9c6c6c9c%10c%10c%14c%14c%13c%13c%15c%12c%12c%11c8c8c7c4C4C2=c2c7c%11c(c%15c%15c%13c%13c%14c%14c%10c9c9c%10c%14C%13C(c%157)c2c%10C3(C1COCCOCCOC)C9C65)c%12c8C%114 CHEMBL217823
CCCCC1C23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%13c%10c(c%10c%14c%13c%18c%14c%17c%17c%18c%16c%16c%15c%12c%12c%11c8C8c7c7c5C5C%11c4c(c%14c%11c%17c4=C5C75C([N+](CC55C8c%12c%16c5c%184)(C)C)CCCC)c%13C%102C[N+]1(C)C)C9C36.[I-].[I-] CHEMBL385804
CC1C2c3cc4/c/5=C\C/C=c/6\c7c8c9c%10c(c5c5c4c4c3c3c%11c%12c%13c%14c%15c%16c%17c%14c%14c(c%13C%112)C1C1(c%14c6c%17c7c2c9c6c(c2%16)c2c%15c%12C79c2c2c6c%10c5C2C4C37C[N+](C9)(C)C)C[N+](C1)(C)C)C8.[I-].[I-] CHEMBL409259
CN1CC23CC4=c5c6c7c8c9c%10c6c6c5c5c%11c%12c6c6c%10c%10c9c9c%13c%14c%10c%10c6c%12c6c%12c%10c%14c%10c%14c%12c%12c6c%11c6c%11c%12c%12c%14c%14c%10c%13C%10c9c8C(=C8C%10c%14c(c%12C%11C2C42C56CN(C2)C)C38C1)C7 CHEMBL412991
C1CC23CC4=c5c6c7c8c9c%10c6c6c5c5c%11c%12c6c6c%10c%10c9c9c%13c%14c%10c%10c6c%12c6c%12c%10c%14c%10c%14c%12c%12c6c%11c6c%11c%12c%12c%14c%14c%10c%13C%10c9c8C(=C8C%10c%14c(c%12C%11C2C42C56CCC(C2)O)C38CC1O)C7 CHEMBL437284
CC1C2c3cc4/c/5=C\C/C=c/6\c7c8c9c%10c(c5c5c4c4c3c3c%11c%12c%13c%14c%15c%16c%17c%14c%14c(c%13C%112)C1C1(c%14c6c%17c7c2c9c6c(c2%16)c2c%15c%12C79c2c2c6c%10c5C2C4C37C[N+](C9)(C)C)C[N+](C1)(C)C)C8 CHEMBL1185357
CCCCC1C23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%13c%10c(c%10c%14c%13c%18c%14c%17c%17c%18c%16c%16c%15c%12c%12c%11c8C8c7c7c5C5C%11c4c(c%14c%11c%17c4=C5C75C([N+](CC55C8c%12c%16c5c%184)(C)C)CCCC)c%13C%102C[N+]1(C)C)C9C36 CHEMBL1185042
C[N+]1(CC23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%10c%10c9c6c6c9c%10c%10c%14c%14c%13c%13c%15c%12c%12c%11c8c8c7c4C4C2=c2c7c%11c(c%15c%15c%13c%13c%14c%14c%10c9c9c%10c%14C%13C(c%157)c2c%10C3(C1COCCOCCOC)C9C65)c%12c8C%114)CCOCCOCCOC CHEMBL1182761
C[N+]1(CC23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%10c%10c9c6c6c9c%10c%10c%14c%14c%13c%13c%15c%12c%12c%11c8c8c7c4C4C2=c2c7c%11c(c%15c%15c%13c%13c%14c%14c%10c9c9c%10c%14C%13C(c%157)c2c%10C3(C1COCCOCCOC)C9C65)c%12c8C%114)C CHEMBL1185303
CCCCCCC1C23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%13c%10c(c%10c%14c%13c%18c%14c%17c%17c%18c%16c%16c%15c%12c%12c%11c8C8c7c7c5C5C%11c4c(c%14c%11c%17c4=C5C75C([N+](CC55C8c%12c%16c5c%184)(C)C)CCCCCC)c%13C%102C[N+]1(C)C)C9C36 CHEMBL1185880
COC1CC(=O)CC23C14CC5=c6c7c8c9c1c%10c7c7c6c6c%11c%12c7c7c%10c%10c1c1c%13c%14c%10c%10c7c%12c7c%12c%10c%14c%10c%14c%12c%12c7c%11c7c%11c%12c%12c%14c%14c%10c%13C%10c1c9C(=C2C%10c%14c3c%12C%11C4C51C67C(CC(=O)C1)OC)C8 CHEMBL407026
CCCCCCCCCC1C23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%13c%10c(c%10c%14c%13c%18c%14c%17c%17c%18c%16c%16c%15c%12c%12c%11c8C8c7c7c5C5C%11c4c(c%14c%11c%17C4%11c%18c%14c%16c%12C8c%14c7C54C([N+](C%11)(C)C)CCCCCCCCC)c%13C%102C[N+]1(C)C)C9C36.[I-].[I-] CHEMBL408692
C[N+]1(CC23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%10c%10c9c6c6c9c%10c%10c%14c%14c%13c%13c%15c%12c%12c%11c8c8c7c4C4C2=c2c7c%11c(c%15c%15c%13c%13c%14c%14c%10c9c9c%10c%14C%13C(c%157)c2c%10C3(C1COCCOCCOC)C9C65)c%12c8C%114)C.[I-] CHEMBL406173
C1[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%13c%10c(c%10c%14c%13c%18c%14c%17c%17c%18c%16c%16c%15c%12c%12c%11c8[C@H]8c7c7c5[C@@H]5[C@@H]%11c4c(c%14c%11c%17c4=C5[C@@H]7[C@H]5[C@@H]8c%12c%16c5c%184)c%13[C@@]%102[C@@H](N1CC(=O)O)C(=O)O)[C@@H]9[C@H]36 CHEMBL2373970