Mercurial > repos > bgruening > ctb_im_rxn_smarts_filter
diff test-data/sdf-aliphatic-primary-amines-175.sdf @ 0:ce27129127e0 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:26:16 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sdf-aliphatic-primary-amines-175.sdf Tue Jul 21 05:26:16 2020 -0400 @@ -0,0 +1,71026 @@ +292249 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + -3.3200 -1.9100 0.0000 B 0 0 0 0 0 0 + -2.4500 -1.4100 0.0000 F 0 0 0 0 0 0 + -3.3200 -2.9100 0.0000 F 0 0 0 0 0 0 + -4.1800 -1.4000 0.0000 F 0 0 0 0 0 0 + -1.2800 -0.7900 0.0000 N 0 0 0 0 0 0 + -0.4100 -0.2900 0.0000 C 0 0 0 0 0 0 + -0.4100 0.7100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (1) +SIAL + +> <CAS_RN> (1) +75-23-0 + +> <CAT_NO> (1) +292249 + +> <FP> (1) +314.6 + +> <FP_UOM> (1) +°F + +> <LONGNAME> (1) +ethanamine compound with trifluoroborane (1:1) + +> <MDL_NO> (1) +MFCD00144277 + +> <MF> (1) +C2H7BF3N + +> <MW> (1) +112.89 + +> <NAME> (1) +Boron trifluoride ethylamine complex + +$$$$ +683868 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 1.5200 1.4500 0.0000 B 0 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