Mrv1909 12022015432D          

 25 26  0  0  0  0            999 V2000
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   -2.3980   -1.2351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9245   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -2.7824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3040   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3009   -0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -0.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    1.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -0.3357    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
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  2  7  1  1  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
  8 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003089

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN(CC)CCCOC(=O)C1(C[C@@H]2CC[C@H]1C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO2.ClH/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17;/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3;1H/t17-,19+,21?;/m1./s1

> <INCHI_KEY>
ODVPRPWQGNOPAY-PWITVKHSSA-N

> <FORMULA>
C21H32ClNO2

> <MOLECULAR_WEIGHT>
365.94

> <EXACT_MASS>
365.212157

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990116154662645

> <JCHEM_AVERAGE_POLARIZABILITY>
39.31830218125373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate hydrochloride

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.183832629666667

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.004644596846214

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
98.28670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bendamustine hydrate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003089

> <NAME>
Bornaprine hydrochloride

> <DRUG_DRUGBANK_ID>
DB13619

> <DRUG_NAME>
Bornaprine

> <CAS_NUMBER>
26908-91-8

> <UNII>
R99RGW1B2Q

$$$$