LUM
  Mrv0541 02231217372D          

 18 20  0  0  0  0            999 V2000
    2.1222    0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -0.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -0.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04345

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=NC3=C(N=C2C=C1C)C(=O)NC(=O)N3

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

> <INCHI_KEY>
ZJTJUVIJVLLGSP-UHFFFAOYSA-N

> <FORMULA>
C12H10N4O2

> <MOLECULAR_WEIGHT>
242.2334

> <EXACT_MASS>
242.080375584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013843251281917998

> <JCHEM_AVERAGE_POLARIZABILITY>
24.368802919701512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dimethyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
2.7299307660000003

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.708548388472607

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.85270563614673

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1381029998485684

> <JCHEM_POLAR_SURFACE_AREA>
83.98

> <JCHEM_REFRACTIVITY>
65.1924

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04345

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02065

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lumichrome

> <SYNONYMS>
7,8-dimethylalloxazine; 7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione; Lumichrome; Riboflavin lumichrome

$$$$