262
  Mrv0541 02231214332D          

 12 11  0  0  0  0            999 V2000
    7.3659   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00262

> <DATABASE_NAME>
drugbank

> <SMILES>
ClCCNC(=O)N(CCCl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)

> <INCHI_KEY>
DLGOEMSEDOSKAD-UHFFFAOYSA-N

> <FORMULA>
C5H9Cl2N3O2

> <MOLECULAR_WEIGHT>
214.05

> <EXACT_MASS>
213.007181961

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.333680892246675e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
18.795479654816873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(2-chloroethyl)-1-nitrosourea

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.0226562823333332

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.363142882619123

> <JCHEM_PKA_STRONGEST_BASIC>
-5.344505514075843

> <JCHEM_POLAR_SURFACE_AREA>
61.77

> <JCHEM_REFRACTIVITY>
46.9797

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00262

> <SECONDARY_ACCESSION_NUMBERS>
APRD00006

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Carmustine

> <SYNONYMS>
BCNU; bis-chloroethylnitrosourea; Bischloroethyl nitrosourea; Carmustina; Carmustine; Carmustinum; N,N'-Bis(2-chloroethyl)-N-nitrosourea

> <PRODUCTS>
BiCNU; Bicnu; Carmustine; Carmustine Obvius; Carmustine for Injection USP; Gliadel; Gliadel Wafer

> <INTERNATIONAL_BRANDS>
Becenun; Carmubris; Carustine; Nitrumon

$$$$