Minimum SDF Formatted Deposition with Chemical Structure -OEChem-11050415022D 19 20 0 0 0 0 0 0 0999 V2000 8.6061 3.9326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 2.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 1.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 2.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 3.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 4.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 3.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.3652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 6.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 1.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 3.2326 0.0000 F -1 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 6 15 2 0 0 0 0 2 16 1 0 0 0 0 8 17 1 0 0 0 0 14 18 1 0 0 0 0 13 19 1 0 0 0 0 M ISO 1 17 18 M END > UniqueSubstanceID1234 $$$$ Minimum SDF Formatted Deposition without Chemical Structure -OEChem-11050415022D 0 0 0 0 0 0 0 0 0999 V2000 M END > UniqueSubstanceID1235 $$$$ Minimum SDF Formatted Deposition using SMILES as Chemical Structure -OEChem-11050415022D 0 0 0 0 0 0 0 0 0999 V2000 M END > UniqueSubstanceID1236 > C1=CC=CC=C1 $$$$ Typical SDF Formatted Deposition -OEChem-11050415022D 23 25 0 0 0 0 0 0 0999 V2000 2.4930 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 -0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -1.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -1.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 0.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -1.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 0.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 1.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 19 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 22 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 9 18 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 M END > Development Therapeutics Program NCI/NIH > 2'-Ethoxy-3-hydroxy-2-naphthanilide 2-Naphthalenecarboxamide, N- (2-ethoxyphenyl)-3-hydroxy- 2-Naphtho-o-phenetidide, 3-hydroxy- Acco Naf-Sol AS-phenyl Acco Naphthol AS-phenyl Acna Naphthol OF Amanil Naphthol AS-phenyl Amarthol AS-phenyl Azotol OF C.I. 37558 C.I. Azoic Coupling Component 14 Daito Grounder phenyl Hiltonaphthol AS-phenyl Kambothol ASPH Naphtanilide phenyl Naphtanilide phenyl Supra Naphtazol OP Naphthanil OP Naphthol AS-OP Naphthol AS-PH Naphthol AS-RO Naphthol AS-phenyl Naphthol AS-phenyl Supra Naphtoelan phenyl Naphtol AS-phenyl Tulathol AS-phenyl 92-74-0 NSC50681 > 92-74-0 > http://dtp.nci.nih.gov/ > http://dtp.nci.nih.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=50681 > 50681 $$$$ Typical SDF Formatted Deposition -OEChem-11050415022D 12 12 0 1 0 0 0 0 0999 V2000 -0.2000 0.7172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6172 0.0069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6276 0.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 -0.7138 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4483 0.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 -0.0103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4379 1.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 -0.7207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6379 -1.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -0.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -1.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 9 12 1 6 0 0 0 7 9 1 0 0 0 0 M END > 1 4 5 2 6 6 5 10 5 9 12 6 > ChemID SIS/NLM/NIH > GLUCOSE 000050997 000050-99-7 50-99-7 D-Glucose, anhydrous 4-01-00-04302 (Beilstein Handbook Reference) AI3-09328 Anhydrous dextrose BRN 1724615 Blood sugar CCRIS 950 Cartose Cerelose Cerelose 2001 Corn sugar D(+)-Glucose D-Glucose Dextropur Dextrose Dextrose, anhydrous Dextrosol EINECS 200-075-1 Glucolin Glucose liquid Glucose, anhydrous Glucosteril Goldsugar Grape sugar HSDB 489 Maxim Energy Gel NSC 406891 Sirup > 50-99-7 > http://chem.sis.nlm.nih.gov/chemidplus/ > http://chem.sis.nlm.nih.gov/chemidplus/direct.html?regno=000050997 > 000050997 $$$$ Typical SDF Formatted Deposition -OEChem-11050415023D 12 12 0 1 0 0 0 0 0999 V2000 53.9250 11.0530 31.5240 C 0 0 3 0 0 0 0 0 0 0 0 0 55.1900 11.7600 32.0500 C 0 0 3 0 0 0 0 0 0 0 0 0 56.2570 10.7020 32.2890 C 0 0 3 0 0 0 0 0 0 0 0 0 55.7580 9.6380 33.2530 C 0 0 3 0 0 0 0 0 0 0 0 0 54.5180 8.9660 32.6620 C 0 0 3 0 0 0 0 0 0 0 0 0 53.8720 7.9370 33.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9500 12.3740 33.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 57.4120 11.3330 32.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 56.7680 8.6110 33.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 53.5170 9.9540 32.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6510 7.4310 33.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 54.1920 10.6100 30.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > 787 > PDB Accession Code 1DOG > Glucose GLC > http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml > http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=787 > 787.4 $$$$ -OEChem-11050415022D 0 0 0 0 0 0 0 0 0999 V2000 M END > C0001 > cinoxate > http://www.yoursite.com/ > http://www.yoursite.com/detail.go?regid=C0001 > This example record demonstrates use of a NLM MeSH entry term synonym as the deposited structure input. Providing a synonym containing a NLM MeSH entry term combined with the absence of a deposited chemical structure will indicate for PubChem to attempt to use the known chemical structure for the NLM MeSH entry term for the deposited compound record, which in the case of "cinoxate" is PubChem Compound 5373773. $$$$ -OEChem-11050415022D 0 0 0 0 0 0 0 0 0999 V2000 M END > CID7536571 > http://www.yoursite.com/ > http://www.yoursite.com/detail.go?regid=C0002 > C0002 > This example record demonstrates use of a CID synonym as the deposited structure input. Providing a synonym containing a PubChem Compound identifier, e.g., for PubChem Compound 7536571, "CID7536571" combined with the absence of a deposited chemical structure will indicate the use of the chemical structure of PubChem CID 7536571 for the deposited compound record. $$$$