Mrv1909 02052122082D          

 34 39  0  0  0  0            999 V2000
    2.6996   -1.9986    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -2.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -1.2273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0786    1.2192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6971    0.5153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6660    1.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0017    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280    0.5003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1004   -0.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    2.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    1.2064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5385   -0.2091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7083   -0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -0.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -1.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    1.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -0.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    0.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -1.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    0.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  2  0  0  0  0
 25 29  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 22 27  2  0  0  0  0
 28 29  1  0  0  0  0
  7 30  1  6  0  0  0
 10 31  1  6  0  0  0
 17 32  1  6  0  0  0
 18 33  1  6  0  0  0
  6 34  1  1  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <DATABASE_ID>
DBSALT003146

> <DATABASE_NAME>
drugbank

> <SMILES>
O[N+]([O-])=O.[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=CC=CC=C7[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O2.HNO3/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;2-1(3)4/h1-5,13,16-17,19-20H,6-11H2;(H,2,3,4)/t13-,16-,17-,19-,20-,21+;/m0./s1

> <INCHI_KEY>
PCGVPMHGSJFFTI-ZEYGOCRCSA-N

> <FORMULA>
C21H23N3O5

> <MOLECULAR_WEIGHT>
397.431

> <EXACT_MASS>
397.163770853

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9947009422719072

> <JCHEM_AVERAGE_POLARIZABILITY>
35.887571892338215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one; nitric acid

> <JCHEM_LOGP>
0.9265213356666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.23974507177593

> <JCHEM_PKA_STRONGEST_BASIC>
9.27349386578478

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
94.50770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003146

> <NAME>
Strychnine nitrate

> <DRUG_DRUGBANK_ID>
DB15954

> <DRUG_NAME>
Strychnine

> <CAS_NUMBER>
66-32-0

> <UNII>
O642E96711

$$$$