657087
  -OEChem-10051719563D

 21 20  0     1  0  0  0  0  0999 V2000
   -1.5815    1.8569    0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    0.7109   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    1.7246    0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -1.5062    0.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.1050    0.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    0.3950   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418   -1.6938   -0.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -0.5222    0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3025   -1.1095    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.7120   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -0.4628   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -0.2529    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -1.4116   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.9961    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -2.3467    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -1.8005   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    0.1749   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -1.8739   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -2.4576   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    2.6526   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    2.0167    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02499

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](C\N=C(/N)NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1

> <INCHI_KEY>
RPHCSGPGZUWMRV-REOHCLBHSA-N

> <FORMULA>
C4H10N4O3

> <MOLECULAR_WEIGHT>
162.1472

> <EXACT_MASS>
162.075290206

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4143265680328591

> <JCHEM_AVERAGE_POLARIZABILITY>
14.93706555428804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(E)-[amino(hydroxyamino)methylidene]amino]propanoic acid

> <ALOGPS_LOGP>
-3.77

> <JCHEM_LOGP>
-3.7377450572627984

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.81963180513462

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8223130786679094

> <JCHEM_PKA_STRONGEST_BASIC>
10.04808084356906

> <JCHEM_POLAR_SURFACE_AREA>
133.96

> <JCHEM_REFRACTIVITY>
46.377700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$