342
  -OEChem-01030815392D

 16 16  0     0  0  0  0  0  0999 V2000
    3.7321    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
70.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylphenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylphenol

> <PUBCHEM_IUPAC_NAME>
3-methylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylphenol

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

> <PUBCHEM_CACTVS_XLOGP>
2.1

> <PUBCHEM_EXACT_MASS>
108.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
108.13782

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.057515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
9

> <PUBCHEM_SUBSTANCE_ID>
26713358

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
CRS

> <PUBCHEM_EXT_DATASOURCE_REGID>
9647.11

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1ZEI
Cross-Linked B28 Asp Insulin
Hormone
Cross-Linked B28 Asp Insulin Hormone, Metabolic Role, Chemical Activity, Insulin Mutant, Cross-Link, Glucose Metabolism, Diabetes Mol_id: 1; Molecule: Insulin; Chain: A, B, C, D, E, F; Synonym: B28asp-X-Mcr; Engineered: Yes; Mutation: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
CRS

> <PUBCHEM_XREF_EXT_ID>
9647.11

> <PUBCHEM_NCBI_MMDB_ID>
9647

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=9647

> <PUBCHEM_CID_ASSOCIATIONS>
342  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  7  8
5  8  8
7  8  8

$$$$