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| 2244 | |
| -OEChem-12132310082D | |
| 21 21 0 0 0 0 0 0 0999 V2000 | |
| 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 5 1 0 0 0 0 | |
| 1 12 1 0 0 0 0 | |
| 2 11 1 0 0 0 0 | |
| 2 21 1 0 0 0 0 | |
| 3 11 2 0 0 0 0 | |
| 4 12 2 0 0 0 0 | |
| 5 6 1 0 0 0 0 | |
| 5 7 2 0 0 0 0 | |
| 6 8 2 0 0 0 0 | |
| 6 11 1 0 0 0 0 | |
| 7 9 1 0 0 0 0 | |
| 7 14 1 0 0 0 0 | |
| 8 10 1 0 0 0 0 | |
| 8 15 1 0 0 0 0 | |
| 9 10 2 0 0 0 0 | |
| 9 16 1 0 0 0 0 | |
| 10 17 1 0 0 0 0 | |
| 12 13 1 0 0 0 0 | |
| 13 18 1 0 0 0 0 | |
| 13 19 1 0 0 0 0 | |
| 13 20 1 0 0 0 0 | |
| M END | |
| > <PUBCHEM_COMPOUND_CID> | |
| 2244 | |
| > <PUBCHEM_COMPOUND_CANONICALIZED> | |
| 1 | |
| > <PUBCHEM_CACTVS_COMPLEXITY> | |
| 212 | |
| > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> | |
| 4 | |
| > <PUBCHEM_CACTVS_HBOND_DONOR> | |
| 1 | |
| > <PUBCHEM_CACTVS_ROTATABLE_BOND> | |
| 3 | |
| > <PUBCHEM_CACTVS_SUBSKEYS> | |
| AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA== | |
| > <PUBCHEM_IUPAC_OPENEYE_NAME> | |
| 2-acetoxybenzoic acid | |
| > <PUBCHEM_IUPAC_CAS_NAME> | |
| 2-acetyloxybenzoic acid | |
| > <PUBCHEM_IUPAC_NAME_MARKUP> | |
| 2-acetyloxybenzoic acid | |
| > <PUBCHEM_IUPAC_NAME> | |
| 2-acetyloxybenzoic acid | |
| > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> | |
| 2-acetyloxybenzoic acid | |
| > <PUBCHEM_IUPAC_TRADITIONAL_NAME> | |
| 2-acetoxybenzoic acid | |
| > <PUBCHEM_IUPAC_INCHI> | |
| InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) | |
| > <PUBCHEM_IUPAC_INCHIKEY> | |
| BSYNRYMUTXBXSQ-UHFFFAOYSA-N | |
| > <PUBCHEM_XLOGP3> | |
| 1.2 | |
| > <PUBCHEM_EXACT_MASS> | |
| 180.04225873 | |
| > <PUBCHEM_MOLECULAR_FORMULA> | |
| C9H8O4 | |
| > <PUBCHEM_MOLECULAR_WEIGHT> | |
| 180.16 | |
| > <PUBCHEM_OPENEYE_CAN_SMILES> | |
| CC(=O)OC1=CC=CC=C1C(=O)O | |
| > <PUBCHEM_OPENEYE_ISO_SMILES> | |
| CC(=O)OC1=CC=CC=C1C(=O)O | |
| > <PUBCHEM_CACTVS_TPSA> | |
| 63.6 | |
| > <PUBCHEM_MONOISOTOPIC_WEIGHT> | |
| 180.04225873 | |
| > <PUBCHEM_TOTAL_CHARGE> | |
| 0 | |
| > <PUBCHEM_HEAVY_ATOM_COUNT> | |
| 13 | |
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> | |
| 0 | |
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> | |
| 0 | |
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> | |
| 0 | |
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> | |
| 0 | |
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> | |
| 0 | |
| > <PUBCHEM_COMPONENT_COUNT> | |
| 1 | |
| > <PUBCHEM_CACTVS_TAUTO_COUNT> | |
| -1 | |
| > <PUBCHEM_COORDINATE_TYPE> | |
| 1 | |
| 5 | |
| 255 | |
| > <PUBCHEM_BONDANNOTATIONS> | |
| 5 6 8 | |
| 5 7 8 | |
| 6 8 8 | |
| 7 9 8 | |
| 8 10 8 | |
| 9 10 8 | |
| $$$$ | |