KY1
  Mrv0541 02241213502D          

 14 14  0  0  0  0            999 V2000
    1.6098    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -0.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08060

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=CC=C1C(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)

> <INCHI_KEY>
BIASMBPERGWEBX-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983144245207742

> <JCHEM_AVERAGE_POLARIZABILITY>
19.585471418756732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminophenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.0166398611167111

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.95679253061756

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2688683974960195

> <JCHEM_PKA_STRONGEST_BASIC>
2.3953247639053123

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
52.054500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08060

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID

$$$$