Mrv0541 02231215222D          
 
 20 20  0  0  0  0            999 V2000
   13.2042   -9.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2042   -9.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187  -10.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6330   -9.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6330   -9.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187   -8.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197   -8.8688    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   11.9348   -9.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197  -10.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187   -7.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3483  -10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3483   -8.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187  -11.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1672   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8907   -9.5235    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.6142   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3377   -9.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0611   -9.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8907   -8.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8907  -10.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  3 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  2   7  -1  15   1
M  END
> <DATABASE_ID>
DB01303

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1

> <INCHI_KEY>
RLANKEDHRWMNRO-UHFFFAOYSA-M

> <FORMULA>
C12H21N5O3

> <MOLECULAR_WEIGHT>
283.3268

> <EXACT_MASS>
283.164439563

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13274530503301799

> <JCHEM_AVERAGE_POLARIZABILITY>
16.491931080432458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium; 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ide

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.7693216573333334

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.815127426971927

> <JCHEM_PKA_STRONGEST_BASIC>
-0.77711753278622

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
45.513200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01303

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxtriphylline

> <SYNONYMS>
Choline theophyllinate; Choline theophylline; Cholini theophyllinas; Oxtriphylline; Teofilinato de colina; Theocolin; Theophyllinate de choline

> <PRODUCTS>
Apo Oxtriphylline Tab 100mg; Apo Oxtriphylline Tab 200mg; Apo Oxtriphylline Tab 300mg; Choledyl; Choledyl Expectorant; Choledyl Pediatric Syr 50mg/5ml; Choledyl Sa Tablets 400mg; Choledyl Sa Tablets 600mg; Choledyl Tab 200mg; Novo-triphyl Tab 100mg; Novo-triphyl Tab 200mg; Novo-triphyl Tab 300mg; Oxtriphylline Tab 200mg; Oxtriphylline Tab 300mg; PMS Oxtriphylline Syr Pediatric 10mg/ml; PMS-oxtriphylline Elixir; Rouphylline Syr 10mg/ml; Rouphylline Tab 100mg; Rouphylline Tab 200mg

> <INTERNATIONAL_BRANDS>
Choledyl; Theocolin

$$$$