Cytidine.mol
  Mrv0541 02231218202D          

 17 18  0  0  0  0            999 V2000
   -2.9660    0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -0.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3411    0.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8603    1.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    0.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0679    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.1191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8627   -0.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    1.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    0.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -0.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000033

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
UHDGCWIWMRVCDJ-XVFCMESISA-N

> <FORMULA>
C9H13N3O5

> <MOLECULAR_WEIGHT>
243.2166

> <EXACT_MASS>
243.085520541

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.386501691358095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-2.7975172843333334

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933690929173128

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553240935454827

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5510800449087655

> <JCHEM_POLAR_SURFACE_AREA>
128.60999999999999

> <JCHEM_REFRACTIVITY>
54.544799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytidine

> <JCHEM_VEBER_RULE>
0

$$$$
