Mrv1909 12161923532D          

 32 33  0  0  0  0            999 V2000
   -0.5409   -2.1651    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -2.7463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -0.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411   -1.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    0.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -2.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -1.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -2.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -2.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -3.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -1.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -2.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -3.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    1.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    2.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    3.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562   -0.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4111   -0.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3312   -0.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7437    0.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8463   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    2.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -3.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -3.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3752   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    3.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    3.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  1  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  6  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 19  4  1  1  0  0  0
 20  5  1  1  0  0  0
  6 23  1  0  0  0  0
  8 25  2  0  0  0  0
 11 28  1  0  0  0  0
 29 14  1  1  0  0  0
 15 30  1  0  0  0  0
 22 16  1  6  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  2  0  0  0  0
 18 27  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  6  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02484

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7+,9+,10+,11+/m0/s1

> <INCHI_KEY>
HHPOUCCVONEPRK-CNYIRLTGSA-N

> <FORMULA>
C12H21N3O13P2

> <MOLECULAR_WEIGHT>
477.255

> <EXACT_MASS>
477.054960797

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9979196005638844

> <JCHEM_AVERAGE_POLARIZABILITY>
39.5910878043764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.459010932452242

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.201233431633537

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8199777751397292

> <JCHEM_PKA_STRONGEST_BASIC>
4.3382208033153296

> <JCHEM_POLAR_SURFACE_AREA>
251.12999999999997

> <JCHEM_REFRACTIVITY>
93.02769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02484

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine 5'-diphosphoglycerol

$$$$