Mrv1652305281718152D          

 13 13  0  0  0  0            999 V2000
   -1.7705   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -0.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -1.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    1.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    1.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -0.5898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -1.1728    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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00851

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)\N=N\C1=C(N=CN1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+

> <INCHI_KEY>
FDKXTQMXEQVLRF-ZHACJKMWSA-N

> <FORMULA>
C6H10N6O

> <MOLECULAR_WEIGHT>
182.187

> <EXACT_MASS>
182.091608966

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.779388881860655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1E)-3,3-dimethyltriaz-1-en-1-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.42588896233333373

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.975956212803794

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.640203141586473

> <JCHEM_PKA_STRONGEST_BASIC>
1.7165552467242113

> <JCHEM_POLAR_SURFACE_AREA>
99.72999999999999

> <JCHEM_REFRACTIVITY>
49.7106

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dacarbazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00851

> <SECONDARY_ACCESSION_NUMBERS>
APRD00331

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dacarbazine

> <SYNONYMS>
4-(3,3-dimethyl-1-triazeno)imidazole-5-carboxamide; 4-(5)-(3,3-dimethyl-1-triazeno)imidazole-5(4)-carboxamide; 4-(dimethyltriazeno)imidazole-5-carboxamide; 5-(3,3-dimethyl-1-triazeno)imidazole-4-carboxamide; 5-(3,3-dimethyltriazeno)imidazole-4-carboxamide; 5-(dimethyltriazeno)imidazole-4-carboxamide; Biocarbazine; Dacarbazin; Dacarbazina; Dacarbazine; Dacarbazinum; DIC; DTIC; ICDMT

> <PRODUCTS>
Dacarbazine; Dacarbazine for Injection BP; Dtic Dome Inj 200mg/vial; Dtic-dome -pws IV 200mg/vial

> <INTERNATIONAL_BRANDS>
Dacatic; Déticène; Deticene; Detimedac; DTIC; DTIC-Dome

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