2196
  -OEChem-10051720383D

 29 30  0     0  0  0  0  0  0999 V2000
    1.0236    1.8389    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -2.4503   -0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.5452    0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -0.2669   -0.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.5133    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -0.6463   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    1.7120   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1491    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.2397   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.7719    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.4827   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.6207    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.0395   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.1774    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.1132    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    0.8237   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    0.5939   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4055    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.7633   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -1.5951    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    2.0887   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    2.5155    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -0.5983   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -0.8442    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    0.1683   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.0602    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055   -0.0765   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    1.6454   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    1.1552   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04599

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZXNRTKGTQJPIJK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=C(C=C1)C(=O)N1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3

> <INCHI_KEY>
ZXNRTKGTQJPIJK-UHFFFAOYSA-N

> <FORMULA>
C12H13NO3

> <MOLECULAR_WEIGHT>
219.2365

> <EXACT_MASS>
219.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4413698569660669e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
22.599879741069987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methoxybenzoyl)pyrrolidin-2-one

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.1055021799999998

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.791258059303984

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
58.9575

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$