Mrv0541 02231217242D          

 17 19  0  0  0  0            999 V2000
    0.3020    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04090

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3

> <INCHI_KEY>
JKDLOGLNPDVUCX-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O3

> <MOLECULAR_WEIGHT>
234.2512

> <EXACT_MASS>
234.100442324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.326011161278807e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
23.701405492298708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.48902677600000033

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.872897037992614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8543948355820294

> <JCHEM_POLAR_SURFACE_AREA>
60.39

> <JCHEM_REFRACTIVITY>
64.9681

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04090

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02778; DB06312; DB12103

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
RH-1

> <SYNONYMS>
2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1-aziridinyl)-3-(hydroxymethyl)-6-methyl-

$$$$