1511
  -OEChem-10051720263D

 33 35  0     0  0  0  0  0  0999 V2000
    4.4277   -1.6788   -0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -2.5676    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    1.7861   -0.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -0.4092    0.1486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -2.6854    0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    1.4793   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    0.1035   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    0.6259    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    0.5976    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -0.5455    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    2.2632   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    0.2216   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    1.6009   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -0.5408   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.7089    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.5679   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -1.9786    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.6818    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346    0.5435    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.6385   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    2.7094   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    3.3336   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -0.2433   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -1.4143   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002    2.1717   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    2.6067    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.5464    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142    0.5900    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -2.2585    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -3.6895    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668   -1.5310    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -0.8690   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -2.6034   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04010

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(=C1)C1=NC2=C(N1)C=CC=C2C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)

> <INCHI_KEY>
NVVWVYYHTKCIAE-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O2

> <MOLECULAR_WEIGHT>
267.2826

> <EXACT_MASS>
267.100776675

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007055786497945883

> <JCHEM_AVERAGE_POLARIZABILITY>
28.615384523860673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.9772432770000004

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.32561532055846

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326779213248503

> <JCHEM_PKA_STRONGEST_BASIC>
4.071149649441981

> <JCHEM_POLAR_SURFACE_AREA>
81.00000000000001

> <JCHEM_REFRACTIVITY>
85.61170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$