448926
  -OEChem-10051720293D

 19 19  0     0  0  0  0  0  0999 V2000
    2.9885    0.7404   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -1.2825    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    0.7515    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -0.0848   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    0.3699    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    1.3413    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.9828    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    0.9602   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -1.3639   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -0.3923   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -0.0570    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    2.3989    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -1.7910    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    1.7535    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    1.7165   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -2.4168   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -0.6891   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.2879    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    0.2865   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04157

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NOC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)

> <INCHI_KEY>
YQHOHPOCZUAUKP-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O2

> <MOLECULAR_WEIGHT>
152.1506

> <EXACT_MASS>
152.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.723895033819392e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
14.918229984938648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
amino N-phenylcarbamate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.3100955606666664

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.647794891859997

> <JCHEM_PKA_STRONGEST_BASIC>
2.5964885929779595

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
42.132000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$