Mrv0541 04191212152D          

 13 13  0  0  0  0            999 V2000
   -0.3515    2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    1.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    1.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -0.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -0.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -0.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  1  0  0  0  0
  6  4  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  2  0  0  0  0
  5 12  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4689

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)N=NC1=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)

> <INCHI_KEY>
FDKXTQMXEQVLRF-UHFFFAOYSA-N

> <FORMULA>
C6H10N6O

> <MOLECULAR_WEIGHT>
182.1832

> <EXACT_MASS>
182.091608972

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.775019330169545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(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>
13.976988248823435

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8902128485756595

> <JCHEM_PKA_STRONGEST_BASIC>
1.7162548075264616

> <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 - dtic

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4689

> <NAME>
Dacarbazine

> <CAS>
4342-03-4

> <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; Biocarbazine R; Dacarbazin; Dacarbazina; Dacarbazinum; Dacatic; Déticène; Detimedac; DIC; DTCI; DTIC; Dtic-Dome; Dtic-dome; DTIE; HSDB 3219; ICDMT; ICDT; Imidazole Carboxamide; NCI-C04717; NSC 45388; NSC-45388

> <TYPES>
Organic Compound; Amine; Amide; Drug; Metabolite; Antineoplastic Agent, Alkylating; Synthetic Compound

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