25429
  -OEChem-10051722573D

 23 24  0     0  0  0  0  0  0999 V2000
    4.0236   -0.5055   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.3415   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    0.6616    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -1.5110    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.8353    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.5828    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -0.7833   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -0.6141    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    1.5593    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.2192   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    1.1077   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -0.2564   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.1234   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    0.3484   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    1.5145    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    2.6175    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -2.2767   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    1.8330   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -0.5768   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -1.8110    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    0.9696   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657   -0.2837   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    0.9701    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13009

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)NC1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)

> <INCHI_KEY>
TWFZGCMQGLPBSX-UHFFFAOYSA-N

> <FORMULA>
C9H9N3O2

> <MOLECULAR_WEIGHT>
191.1867

> <EXACT_MASS>
191.069476547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00010373587121109279

> <JCHEM_AVERAGE_POLARIZABILITY>
19.46332015286911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(1H-1,3-benzodiazol-2-yl)carbamate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.8007555073333332

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.947962791374733

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.699461258315827

> <JCHEM_PKA_STRONGEST_BASIC>
4.277316683438969

> <JCHEM_POLAR_SURFACE_AREA>
67.01

> <JCHEM_REFRACTIVITY>
50.9284

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$