RPN
  Mrv0541 02231217422D          

 16 16  0  0  0  0            999 V2000
    0.8080    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    0.1878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5225   -0.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    2.2503    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5225    3.0753    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0935   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -1.4622    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0499   -2.2872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7644   -1.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    0.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 16  1  1  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  4   6   1   7  -1  13   1  14  -1
M  END
> <DATABASE_ID>
DB04472

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CN=[N+]=[N-])C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8,13H,5H2/t8-/m0/s1

> <INCHI_KEY>
DHEGJYKMZJGYGW-QMMMGPOBSA-N

> <FORMULA>
C8H8N4O3

> <MOLECULAR_WEIGHT>
208.1741

> <EXACT_MASS>
208.059640142

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.063470212476659e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
18.782227227996145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-azido-1-(4-nitrophenyl)ethan-1-ol

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.3358897270000005

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.685312730412752

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4875518773056498

> <JCHEM_POLAR_SURFACE_AREA>
92.80000000000001

> <JCHEM_REFRACTIVITY>
51.44940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04472

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02812

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol

$$$$