13711
  -OEChem-10051719583D

 29 30  0     1  0  0  0  0  0999 V2000
    1.4742   -0.2211   -0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    1.8651    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -2.7794   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    2.4305   -0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    0.3439   -0.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.7104   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -1.0562    0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.7774    0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3794    1.1361    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.4060   -0.2526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6985    0.8046   -0.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6246   -1.7430    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -1.0044    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.2256   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -1.5191    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -0.5646    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    0.5497    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    0.5090    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.1826    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    1.6787   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -0.4259   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -1.8047    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -1.9138    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    2.6171    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -1.6710    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -3.6198   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -2.5711    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -2.0402    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955   -0.4409    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  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 10  1  0  0  0  0
  8 17  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 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02594

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
CKTSBUTUHBMZGZ-SHYZEUOFSA-N

> <FORMULA>
C9H13N3O4

> <MOLECULAR_WEIGHT>
227.2172

> <EXACT_MASS>
227.090605919

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0021610869881286245

> <JCHEM_AVERAGE_POLARIZABILITY>
21.64578911898849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.8968792213333328

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.787535142901989

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894899521428973

> <JCHEM_PKA_STRONGEST_BASIC>
4.335640723461436

> <JCHEM_POLAR_SURFACE_AREA>
108.38

> <JCHEM_REFRACTIVITY>
53.0341

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$