6420149
  -OEChem-10051721133D

 25 25  0     0  0  0  0  0  0999 V2000
    0.1881   -1.7636    0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984   -0.3669   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    1.5426   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -2.2041   -0.4392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.2687    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -0.0098    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -0.5980    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.5547   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -0.8146   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    1.3465    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.2353   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    1.9256    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    1.1347   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    0.3289   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    0.9930   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.8208    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -1.2793    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -1.0981   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    1.9842    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -0.8399   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    2.9916    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    1.5856   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.6477   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -2.7591   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    0.2180   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08060

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BIASMBPERGWEBX-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$