Mrv1652306261704282D          

 18 17  0  0  0  0            999 V2000
   -1.2603   -0.0021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -0.0021    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0917    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    0.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5455   -0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -0.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   -0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    0.0112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
> <DATABASE_ID>
DBSALT002523

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCO[N+]([O-])=O.CC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3S.C2H6N2O3/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-7-4(5)6/h2-5H,1H3,(H,8,9,10);1-3H2

> <INCHI_KEY>
HPPBBWMYZVALRK-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O6S

> <MOLECULAR_WEIGHT>
278.28

> <EXACT_MASS>
278.057257353

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
16.404353101749507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-aminoethyl nitrate; 4-methylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
1.6675739219999997

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1372879562372242

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
41.721700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluenesulfonic acid; 氨乙硝酸

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002523

> <NAME>
Itramin tosylate

> <DRUG_DRUGBANK_ID>
DB13585

> <DRUG_NAME>
Aminoethyl nitrate

> <CAS_NUMBER>
13445-63-1

> <UNII>
W9H0R50KY0

$$$$