39214
  -OEChem-12011922453D

 31 31  0     0  0  0  0  0  0999 V2000
   -4.5095    2.9288   -0.1485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.8446    0.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -1.4685   -1.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    0.4408    0.8281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -0.5671   -0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -0.8498   -0.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    1.5598   -0.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -2.0197    0.7979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -1.7552   -0.7328 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    0.4341    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    0.3793    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    0.7566   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -0.7965    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -0.7350    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    1.5390    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    1.3200    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    0.3479   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.3301   -1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -0.3687    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    1.3656    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    1.3517    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    0.6850   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.4300   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    2.5165    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    0.6794    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    1.4284    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -2.8605    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.0747    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288   -0.6025   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    1.1613   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461    0.4204   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  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
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13069

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(CNC(=O)N(CCCl)N=O)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)

> <INCHI_KEY>
VFEDRRNHLBGPNN-UHFFFAOYSA-N

> <FORMULA>
C9H13ClN6O2

> <MOLECULAR_WEIGHT>
272.69

> <EXACT_MASS>
272.0788514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.70676164828004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)-3-nitrosourea

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.6260267126666659

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.944433019409894

> <JCHEM_PKA_STRONGEST_BASIC>
6.263701786124429

> <JCHEM_POLAR_SURFACE_AREA>
113.57

> <JCHEM_REFRACTIVITY>
68.5516

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$