Mrv1652301121721432D          

 26 27  0  0  1  0            999 V2000
    1.8862   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -0.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -0.2310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4573   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    0.1815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2572    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -1.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    0.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002157

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=C2[C@H]([C@@H](CN(C)CC(O)=O)CCC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO3.ClH/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15;/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24);1H/t17-,21+;/m1./s1

> <INCHI_KEY>
SDTLOODMXMDJFX-JKSHRDEXSA-N

> <FORMULA>
C21H26ClNO3

> <MOLECULAR_WEIGHT>
375.89

> <EXACT_MASS>
375.1601214

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.570689356867035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl}(methyl)amino)acetic acid hydrochloride

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
1.0729272596348183

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6781458900871042

> <JCHEM_PKA_STRONGEST_BASIC>
10.590686860776584

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
98.8587

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl}(methyl)amino)acetic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002157

> <NAME>
Org 25935 Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12220

> <DRUG_NAME>
ORG-25935

> <CAS_NUMBER>
1146978-08-6

> <UNII>
H6MSM69SSM

$$$$