Mrv1572004221604392D          

 18 18  0  0  0  0            999 V2000
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  4  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018182

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NC=C(CN=C(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>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.10277077354594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-{[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-C-hydroxycarbonimidoyl}-N-nitrosoethan-1-amine

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.20657319090963733

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.821450654828903

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.253436069818751

> <JCHEM_PKA_STRONGEST_BASIC>
2.7534338901581465

> <JCHEM_POLAR_SURFACE_AREA>
113.5

> <JCHEM_REFRACTIVITY>
77.8503

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-{[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]-C-hydroxycarbonimidoyl}-N-nitrosoethanamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nimustine

> <CAS>
42471-28-3

$$$$