Mrv0541 02231218082D          

 26 28  0  0  1  0            999 V2000
    5.3019    5.6001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7873    1.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873    3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    2.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    2.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    2.1615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    2.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3583    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2392    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2392    3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05339

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C(CNC[C@H]1COC2=CC=CC=C2O1)COC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO5.ClH/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17;/h1-2,4-7,10,15,20H,3,8-9,11-13H2;1H/t15-;/m0./s1

> <INCHI_KEY>
GGNCUSDIUUCNKE-RSAXXLAASA-N

> <FORMULA>
C19H22ClNO5

> <MOLECULAR_WEIGHT>
379.835

> <EXACT_MASS>
379.118650526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.992154027018022

> <JCHEM_AVERAGE_POLARIZABILITY>
37.05953922388321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2H-1,3-benzodioxol-5-yloxy)propyl]({[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl})amine hydrochloride

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.5089848099999994

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.101932291100443

> <JCHEM_POLAR_SURFACE_AREA>
58.18000000000001

> <JCHEM_REFRACTIVITY>
90.59450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05339

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MN-305

$$$$