Mrv1572004121619202D          

 14 14  0  0  0  0            999 V2000
   -0.9881   -0.7048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    0.1138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2034    0.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2761   -0.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2034   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7147   -1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    1.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268   -1.3587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    1.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 11  1  1  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
  3  4  1  0  0  0  0
 13  6  1  0  0  0  0
  2 14  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001877

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12[C@H](O)[C@H](O)CN1CCC[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3.ClH/c10-5-2-1-3-9-4-6(11)8(12)7(5)9;/h5-8,10-12H,1-4H2;1H/t5-,6-,7-,8-;/m1./s1

> <INCHI_KEY>
LIRVFCZWYJVKCV-XNJRRJNCSA-N

> <FORMULA>
C8H16ClNO3

> <MOLECULAR_WEIGHT>
209.67

> <EXACT_MASS>
209.0818711

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06091364089083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,8R,8aR)-octahydroindolizine-1,2,8-triol hydrochloride

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.4067957670000002

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.38189835886045

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.284673320768636

> <JCHEM_PKA_STRONGEST_BASIC>
9.470513713136212

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
43.1178

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
swainsonine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001877

> <NAME>
Tridolgosir hydrochloride

> <DRUG_DRUGBANK_ID>
DB02034

> <DRUG_NAME>
Tridolgosir

> <CAS_NUMBER>
214462-68-7

> <UNII>
78KR51ES9B

$$$$