100802
  -OEChem-10051722453D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.5432   -2.7478    0.3446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -0.1734   -0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    1.6374    0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -2.8477   -0.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    2.7758   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    0.5886   -0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    1.2132   -0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -0.3622    0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403    0.6018    0.7336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6431    1.1054    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477    0.9048   -0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8079   -0.5220   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5718   -1.8704    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -0.7367   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    1.5889   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -1.1151    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -0.0406    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.2759    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796    0.4920    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    2.1505    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    1.7982   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.6006   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -1.8674    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -2.1644    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    2.3588    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -1.4848    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -3.6985   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -1.3200    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570    0.3563    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12383

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1Cl)[C@H]1C[C@H](O)[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
NGGRGTWYSXYVDK-RRKCRQDMSA-N

> <FORMULA>
C9H12ClN3O4

> <MOLECULAR_WEIGHT>
261.66

> <EXACT_MASS>
261.0516336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.653064898089916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.236093571333333

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.787514982956775

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.89489561433734

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2689439126222464

> <JCHEM_POLAR_SURFACE_AREA>
108.38000000000001

> <JCHEM_REFRACTIVITY>
57.8254

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$