6857727
  -OEChem-10051721263D

 36 37  0     1  0  0  0  0  0999 V2000
   -3.0814   -2.5764    0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269    0.8943   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    2.8733   -0.0231 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1794    0.9471    0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -1.0704   -0.4684 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0235    0.8937    0.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -2.4408    0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322   -1.3546    0.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431    1.6209    0.0933 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1319   -0.3107   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    0.1317    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.4459   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -1.1297   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -2.5243   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    0.9491   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -0.4392    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    0.9575   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    1.6213   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    2.3349    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.2842    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -1.2162    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -0.9350   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.5316   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    0.7565    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -0.7385    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -3.0362   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -2.8597    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.8492   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    1.5962   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    2.7061   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    2.8295   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    2.7250    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    2.5432   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280   -1.5691    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -1.5014    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.7078   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 20  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <DATABASE_ID>
DB08751

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CCN(C)C1=CC=C(C2=NON=C12)[N+]([O-])=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3

> <INCHI_KEY>
YSVJZZZGPPWEIC-UHFFFAOYSA-N

> <FORMULA>
C12H15N5O4

> <MOLECULAR_WEIGHT>
293.2786

> <EXACT_MASS>
293.112403993

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.651354383894486e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
28.121291883729526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.6168354110000001

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.263276858677337

> <JCHEM_POLAR_SURFACE_AREA>
105.61000000000001

> <JCHEM_REFRACTIVITY>
75.1742

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$