29327
  -OEChem-10051719143D

 33 33  0     1  0  0  0  0  0999 V2000
    2.1513   -1.2754    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    2.4014    0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    2.2699   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -1.1423   -1.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.6487   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.1403    1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    0.6576   -1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.1558   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -0.2669    0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.5635   -1.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.3201    0.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1281    0.0479    0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3910    1.1471    0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9488   -0.1539   -0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7898   -1.1839   -0.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3736   -0.4314    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -0.4651    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -0.8554    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    1.6110   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -0.0715    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    1.1523    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.1043   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -2.0968    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -0.5409    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.3633   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    0.6294   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.1786    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    3.0689    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -0.2208   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -2.3448   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -1.4381    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -1.5171    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -0.0553    1.1173 H   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
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  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
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00428

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZSJLQEPLLKMAKR-GKHCUFPYSA-N/SDF?record_type=3d

> <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

$$$$