439224
  -OEChem-10051722323D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.1827    2.8969   -0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.1543    1.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    3.5022    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    0.3333   -0.4828 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -1.5529   -0.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -1.9187    0.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172   -2.2295   -0.4376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    1.1474    0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6855    0.9161   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -0.3605   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -0.0994    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -0.9368   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.6229    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.5774    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -1.4202    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -2.4776    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    0.8974    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.7478   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    0.8913   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    0.1328   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.3280   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.7931   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -1.7409   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -0.5662    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -2.0187    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890    0.1382    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -3.5331    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893   -1.6711   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173   -2.5010    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    3.8576   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11695

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

> <INCHI_KEY>
CQOVPNPJLQNMDC-ZETCQYMHSA-N

> <FORMULA>
C9H14N4O3

> <MOLECULAR_WEIGHT>
226.2325

> <EXACT_MASS>
226.106590334

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3520634108707882

> <JCHEM_AVERAGE_POLARIZABILITY>
22.36612322974625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-4.480241342175954

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.867210570530204

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371243802200665

> <JCHEM_PKA_STRONGEST_BASIC>
9.12598191586239

> <JCHEM_POLAR_SURFACE_AREA>
121.1

> <JCHEM_REFRACTIVITY>
55.56190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$