9942657
  -OEChem-10051722373D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.8964    3.0497   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -2.3790   -1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -2.3644    0.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.9299    0.6122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -1.2599   -0.8246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -1.9673    0.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    1.9513    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    0.4374    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    2.2261    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    1.1689   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    2.3752    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -0.2651   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.1983   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -0.6237    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -1.7613   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -2.3194   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    2.4117    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    2.3671    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.0144    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    0.2281    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    2.3060    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    3.2036   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    1.1233   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    1.4626   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    1.4044    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182    0.1128   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.0836   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -1.2831   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -0.0586    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472   -3.3118   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.3506   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11944

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCC(=O)NCCC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)

> <INCHI_KEY>
KZIMLUFVKJLCCH-UHFFFAOYSA-N

> <FORMULA>
C10H15N3O3

> <MOLECULAR_WEIGHT>
225.248

> <EXACT_MASS>
225.111341355

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.142828532927844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.8486304907384516

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.100149215249484

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.145253049939782

> <JCHEM_PKA_STRONGEST_BASIC>
6.551728181512217

> <JCHEM_POLAR_SURFACE_AREA>
95.08

> <JCHEM_REFRACTIVITY>
56.6015

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$