428
  Mrv0541 02231214402D          

 18 18  0  0  1  0            999 V2000
    4.2365   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.6005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
 13  3  1  1  0  0  0
 15  4  1  1  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
 12  8  1  1  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00428

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
ZSJLQEPLLKMAKR-GKHCUFPYSA-N

> <FORMULA>
C8H15N3O7

> <MOLECULAR_WEIGHT>
265.2206

> <EXACT_MASS>
265.090999849

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.4019766222054744e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
23.74213525939503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-3-nitroso-1-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-2.7202855550000002

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.495225806417498

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.42514615892902

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810236083276225

> <JCHEM_POLAR_SURFACE_AREA>
151.92000000000002

> <JCHEM_REFRACTIVITY>
55.955200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00428

> <SECONDARY_ACCESSION_NUMBERS>
APRD00209

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Streptozocin

> <SYNONYMS>
2-Deoxy-2-(((methylnitrosoamino)carbonyl)amino)-D-glucopyranose; 2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose; Estreptozocina; N-D-Glucosyl-(2)-N'-nitrosomethylharnstoff; N-D-Glucosyl-(2)-N'-nitrosomethylurea; Streptozocin; Streptozocine; Streptozocinium; Streptozocinum; Streptozotocin

> <PRODUCTS>
Zanosar; Zanosar Sterile Powder

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