Mrv0541 05271408542D          

 31 30  0  0  0  0            999 V2000
    1.4298    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2176   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657   -0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801   -0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4091    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657   -1.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  3  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
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 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002446

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2.C6H8O7/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-10,13-14H,11H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
ZXASMEUEMIIBDZ-UHFFFAOYSA-N

> <FORMULA>
C22H32N2O7

> <MOLECULAR_WEIGHT>
436.4987

> <EXACT_MASS>
436.220951388

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.98169964089281

> <JCHEM_AVERAGE_POLARIZABILITY>
28.90112132215832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; 4-(dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.6327429209999997

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.72951902017234

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
77.2453

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002446

> <NAME>
Isoaminile citrate

> <DRUG_DRUGBANK_ID>
DB08944

> <DRUG_NAME>
Isoaminile

> <CAS_NUMBER>
28416-66-2

> <UNII>
27K34XSD46

$$$$