Mrv1652310201622402D          

 14 13  0  0  0  0            999 V2000
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  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
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11688

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC(N)=O)C(=O)N(CCCl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11ClN4O3/c1-10(4-5(8)12)6(13)11(9-14)3-2-7/h2-4H2,1H3,(H2,8,12)

> <INCHI_KEY>
HYHJFNXFVPGMBI-UHFFFAOYSA-N

> <FORMULA>
C6H11ClN4O3

> <MOLECULAR_WEIGHT>
222.63

> <EXACT_MASS>
222.0519679

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.635953254440025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl](methyl)amino}acetamide

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.7471168013333336

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.314518621515305

> <JCHEM_PKA_STRONGEST_BASIC>
-4.546686592237716

> <JCHEM_POLAR_SURFACE_AREA>
96.07

> <JCHEM_REFRACTIVITY>
50.43990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl](methyl)amino}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11688

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
2-chloroethyl-3-sarcosinamide-1-nitrosourea

> <SYNONYMS>
2-chloroethyl-3-sarcosinamide-1-nitrosourea; ACETAMIDE, 2-((((2-CHLOROETHYL)NITROSOAMINO)CARBONYL)METHYLAMINO)-; SarCNU; SARCOSINEAMIDE CHLOROETHYLNITROSOUREA; Sarmustine

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