1BA
  Mrv0541 02241213032D          

 21 22  0  0  0  0            999 V2000
    0.9714    0.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    0.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -0.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    1.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    1.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06884

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC=C(CNNC(=O)C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)

> <INCHI_KEY>
MFDXHRPPSJRQFX-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O2

> <MOLECULAR_WEIGHT>
284.3529

> <EXACT_MASS>
284.152477894

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03787569555764692

> <JCHEM_AVERAGE_POLARIZABILITY>
32.421401687395104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N'-{[4-(propan-2-yl)phenyl]methyl}benzohydrazide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.4170034293333345

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.483910506519514

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.40288182278535

> <JCHEM_PKA_STRONGEST_BASIC>
3.2241628338605954

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
94.73230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06884

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE

$$$$