440
  Mrv1909 02242016392D          

 22 23  0  0  0  0            999 V2000
    6.3799    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -0.7030    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  6 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
  5 17  1  0  0  0  0
  4 21  1  0  0  0  0
  7 21  1  0  0  0  0
  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
M  CHG  2   5   1  22  -1
M  END
> <DATABASE_ID>
DBMET03019

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CC2=C[N+]([O-])=C(N)N=C2N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O4/c1-20-10-5-8(6-11(21-2)12(10)22-3)4-9-7-18(19)14(16)17-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17)

> <INCHI_KEY>
FOPGIVDHWKZJDQ-UHFFFAOYSA-N

> <FORMULA>
C14H18N4O4

> <MOLECULAR_WEIGHT>
306.322

> <EXACT_MASS>
306.132805076

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.152405033268195e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
30.638527379300374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-1-olate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.05428514666666623

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.075866226553558

> <JCHEM_PKA_STRONGEST_BASIC>
0.9122297546054245

> <JCHEM_POLAR_SURFACE_AREA>
119.56

> <JCHEM_REFRACTIVITY>
83.7238

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03019

> <NAME>
3-NO-TMP

> <UNII>
CFX36LL429

$$$$