Mrv1909 12161923142D          

 21 22  0  0  0  0            999 V2000
    0.5483   -2.0534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3734   -2.0534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6302   -1.2691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9609   -0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -1.2691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4890   -1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -2.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -2.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.2073    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    1.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    0.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    2.7214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 17 18  2  0  0  0  0
 15 16  1  0  0  0  0
  3 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02456

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1

> <INCHI_KEY>
IERHLVCPSMICTF-CCXZUQQUSA-N

> <FORMULA>
C9H14N3O8P

> <MOLECULAR_WEIGHT>
323.1965

> <EXACT_MASS>
323.051850951

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9165690650704235

> <JCHEM_AVERAGE_POLARIZABILITY>
27.223160112961807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.8934024188038934

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.255857057306618

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.152401419665952

> <JCHEM_PKA_STRONGEST_BASIC>
4.194662316161269

> <JCHEM_POLAR_SURFACE_AREA>
175.14000000000001

> <JCHEM_REFRACTIVITY>
65.4177

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02456

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00831

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aracytidine 5'-monophosphate

> <SYNONYMS>
1-beta-D-Arabinofuranosylcytosine 5'-phosphate; Ara-5'-CMP; Aracytidine 5'-phosphate; Cytosine arabinose-5'-phosphate; Cytosine arabinoside 5'MP; Cytosine arabinoside monophosphate

$$$$