Mrv1652312081619462D          

 32 32  0  0  0  0            999 V2000
    2.5740    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    1.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448    2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -0.0000    0.0000 O   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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001084

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCOC(=O)C1(CCCN(C)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2.C6H8O7/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,8-9H,3,7,10-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
KCVHFFSPDODYOG-UHFFFAOYSA-N

> <FORMULA>
C22H31NO9

> <MOLECULAR_WEIGHT>
453.488

> <EXACT_MASS>
453.199881582

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
29.59899643692778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; ethyl 1-methyl-4-phenylazepane-4-carboxylate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.900369060999999

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.688102645501859

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
77.08470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; ethoheptazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001084

> <NAME>
Ethoheptazine citrate

> <DRUG_DRUGBANK_ID>
DB08988

> <DRUG_NAME>
Ethoheptazine

> <CAS_NUMBER>
6700-56-7

> <UNII>
LXK8EE245D

$$$$