767
  Mrv0541 02231214592D          

 29 31  0  0  1  0            999 V2000
    2.3660    0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    2.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    1.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -1.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 29  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00767

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3

> <INCHI_KEY>
JSZILQVIPPROJI-UHFFFAOYSA-N

> <FORMULA>
C22H32N2O5

> <MOLECULAR_WEIGHT>
404.4999

> <EXACT_MASS>
404.231122144

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8881740215390257

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27192228997326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diethylcarbamoyl)-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl acetate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.419519497333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.607785395759556

> <JCHEM_PKA_STRONGEST_BASIC>
7.89995535909783

> <JCHEM_POLAR_SURFACE_AREA>
68.31

> <JCHEM_REFRACTIVITY>
110.471

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00767

> <SECONDARY_ACCESSION_NUMBERS>
APRD00820

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Benzquinamide

> <SYNONYMS>
benzquinamida; Benzquinamide; BZQ

> <INTERNATIONAL_BRANDS>
Benzchinamide; Emete-con; Emeticon; Promecon; Quantril

> <SALTS>
Benzquinamide hydrochloride

$$$$