2148
  -OEChem-10051719133D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.0148    1.6696    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -0.2200   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -0.1561   -0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.5907    0.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -0.4894   -0.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    0.2540    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.5115    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.2569   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.9957    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -0.2396   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    1.0101   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -1.2425    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -0.4942    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   -0.2738   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    2.2359   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -1.7940    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -1.5067    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    1.7993   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -2.2181    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    0.3373    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -1.4380    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -1.3956   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    0.2371   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.0764   -2.3457 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 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00345

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(C=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
HSMNQINEKMPTIC-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O3

> <MOLECULAR_WEIGHT>
194.1873

> <EXACT_MASS>
194.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982054151033293

> <JCHEM_AVERAGE_POLARIZABILITY>
19.12820889871564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-aminophenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-1.0117944150316858

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.848287599594853

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7016903059927464

> <JCHEM_PKA_STRONGEST_BASIC>
4.242377131789654

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
50.81810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$