3364666
  -OEChem-10051720133D

 31 31  0     0  0  0  0  0  0999 V2000
    3.3656   -2.7263   -0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -2.2574    0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -0.5655   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    1.9513   -0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -0.1343   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    4.3114   -0.7455 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    3.5171    1.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.5935   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -0.4255   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    0.2788   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    3.0767   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -1.0550   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -1.7593    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -2.0740    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -1.0323    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -1.3838   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584   -0.3154    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    2.1739    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    2.8180   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    1.0445   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -2.6063    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -3.1251    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.8482   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    4.6565   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    4.0773   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    2.7418    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    4.2461    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335    0.3233    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734   -1.0442    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    0.2964   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -2.9374   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03342

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C(C=C1NC(N)N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)

> <INCHI_KEY>
HIXHCUDMJUERSJ-UHFFFAOYSA-N

> <FORMULA>
C10H14N4O3

> <MOLECULAR_WEIGHT>
238.2432

> <EXACT_MASS>
238.106590334

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9185727178562387

> <JCHEM_AVERAGE_POLARIZABILITY>
23.790079001762198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(diaminomethyl)amino]-4-acetamidobenzoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-1.8171895501918072

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.47230103324303

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.781716815479142

> <JCHEM_PKA_STRONGEST_BASIC>
5.9101566329547195

> <JCHEM_POLAR_SURFACE_AREA>
130.47

> <JCHEM_REFRACTIVITY>
64.50949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$