Mrv1652306031608442D          

 18 17  0  0  0  0            999 V2000
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045000

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C=NCCCCC(CCCN=C=O)CN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O3/c16-9-13-6-2-1-4-12(8-15-11-18)5-3-7-14-10-17/h12H,1-8H2

> <INCHI_KEY>
RHNNQENFSNOGAM-UHFFFAOYSA-N

> <FORMULA>
C12H17N3O3

> <MOLECULAR_WEIGHT>
251.286

> <EXACT_MASS>
251.126991419

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.984481001251865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-diisocyanato-4-(isocyanatomethyl)octane

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.503084814

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.19956017824694

> <JCHEM_POLAR_SURFACE_AREA>
88.28999999999999

> <JCHEM_REFRACTIVITY>
64.09860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-diisocyanato-4-(isocyanatomethyl)octane

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,8-diisocyanato-4-isocyanatomethyloctane

> <CAS>
79371-37-2

$$$$