17754065
  -OEChem-10051719423D

 33 32  0     1  0  0  0  0  0999 V2000
    4.9263   -1.7219   -0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.2709   -1.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523    1.8303   -1.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -2.3889   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    2.0053    0.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411   -0.7554    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -0.4429    0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.7152    0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.0886    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.3459    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -0.2243    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -0.0302   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    0.2637    0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9972   -0.1384   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -0.3724   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    1.3331   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -1.0867   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    1.1662    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -0.4069   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -1.4226    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    0.1666    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -1.3093    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    0.2239    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -0.5531   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.0465   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    0.0114    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.4489    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237   -0.3395   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    2.0256    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    2.1741    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -2.0997   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.7795   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -3.0014    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01815

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCCCNC(C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1

> <INCHI_KEY>
XINFXVVRMYBFMI-YFKPBYRVSA-N

> <FORMULA>
C9H16N2O6

> <MOLECULAR_WEIGHT>
248.2331

> <EXACT_MASS>
248.100836254

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0042494209665414

> <JCHEM_AVERAGE_POLARIZABILITY>
24.037793827728922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(5S)-5-amino-5-carboxypentyl]amino}propanedioic acid

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-5.567357433247609

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.8166441784270275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0376344646864513

> <JCHEM_PKA_STRONGEST_BASIC>
10.40986230142169

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
54.64880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$