6918532
  -OEChem-10051720473D

 34 34  0     0  0  0  0  0  0999 V2000
    0.0501   -1.0253    0.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    0.6276   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    0.4981   -0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869    1.6710    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -0.3136    0.8274 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9743    1.0615   -0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507   -0.1447   -0.5690 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056    0.4516   -0.1305 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4195    0.1539   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.6127    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.1131    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -0.2918    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -0.8027    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -0.3659   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.2121    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -1.6078   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    0.4333    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -1.3864   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270    0.8227   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4913    0.7321   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -0.1025   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    1.2322   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -1.6897    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -0.3630    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -1.1871    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    0.2007    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    0.8327    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -2.4026   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    1.2410    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -2.0172   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6246   -0.7694   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    0.9162   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1561    1.4806   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9151   -0.2617   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB05409

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C(OC(=O)CCCO[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)

> <INCHI_KEY>
XTMOQAKCOFLCRZ-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O6

> <MOLECULAR_WEIGHT>
282.2494

> <EXACT_MASS>
282.08518619

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.107424895322213e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
27.526308194605125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamidophenyl 4-(nitrooxy)butanoate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.225157694333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.676160719983208

> <JCHEM_PKA_STRONGEST_BASIC>
-4.364261521566384

> <JCHEM_POLAR_SURFACE_AREA>
107.77

> <JCHEM_REFRACTIVITY>
68.89980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$