71741
  -OEChem-10061700313D

 39 39  0     1  0  0  0  0  0999 V2000
    6.5814   -0.8759    1.4867 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.7206   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -2.6812    0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810   -1.4100    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    1.4227    0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    1.7604    1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -1.4756    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700    1.9729   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.4184   -1.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    0.2548   -0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451    1.2841   -1.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -1.4288   -0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3311   -0.5923   -0.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7701   -0.7092    0.3305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8911    0.7285   -0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5466    1.4564   -0.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2117   -1.2169   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    2.4347    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -0.6043   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    0.1652    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -0.7877    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.6353   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -0.5122    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -0.7328    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659    0.7106   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    2.4151   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.2668   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.2325   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -3.2367    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -2.2749    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    1.4843    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.3142   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    2.7368    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    3.3361    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    1.7814    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    1.1652    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -0.1949    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   -1.8005    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -0.4649   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  2  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13832

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1

> <INCHI_KEY>
AHHFEZNOXOZZQA-ZEBDFXRSSA-N

> <FORMULA>
C10H18ClN3O7

> <MOLECULAR_WEIGHT>
327.72

> <EXACT_MASS>
327.0833276

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.54841363338464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-chloroethyl)-3-nitroso-1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl}urea

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.4126692073333338

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.146303156200293

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204980273398085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.634222478333096

> <JCHEM_POLAR_SURFACE_AREA>
140.92000000000002

> <JCHEM_REFRACTIVITY>
70.0497

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ranimustine

> <JCHEM_VEBER_RULE>
0

$$$$