Mrv0541 07041311572D          

 31 33  0  0  0  0            999 V2000
    2.1402    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    6.5974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5485    6.0454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1508    6.3425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3770    5.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2962    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    4.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3536    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.6318    2.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3264    2.7666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    7.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    6.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    3.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    4.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824    3.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    5.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    4.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  6  0  0  0
 15 11  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19  6  1  0  0  0  0
 20 17  2  0  0  0  0
 20 19  2  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
  9 22  1  6  0  0  0
 10 23  1  1  0  0  0
 11 24  1  1  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 27 14  1  0  0  0  0
 28 16  2  0  0  0  0
 29  4  1  0  0  0  0
 29 15  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31 12  1  0  0  0  0
 31 15  1  0  0  0  0
M  CHG  2  17  -1  20   1
M  END
> <DATABASE_ID>
DBMET00718

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)C(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N5O10/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28)/t6?,7-,8?,9+,10+,11-,12+,15?/m1/s1

> <INCHI_KEY>
NFXAJWJJNLWLOV-OTQDERTISA-N

> <FORMULA>
C16H21N5O10

> <MOLECULAR_WEIGHT>
443.3654

> <EXACT_MASS>
443.128841917

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3390154228892737

> <JCHEM_AVERAGE_POLARIZABILITY>
40.979452853595575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(2S)-3-azido-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-1.381769461666667

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.289688343615128

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.237738091734744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.076034786852907

> <JCHEM_POLAR_SURFACE_AREA>
208.00999999999996

> <JCHEM_REFRACTIVITY>
94.30690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00718

> <NAME>
3'-azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine

$$$$