62097
  -OEChem-04172011363D

 24 23  0     0  0  0  0  0  0999 V2000
    5.9106    1.6366   -0.3768 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -0.3647   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -1.9190    0.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -0.4425   -0.8518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -0.1297    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    1.3750   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.8801   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    2.0877    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -0.9968   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.8417    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -0.0760    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    0.5512    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -0.3006    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -0.5417    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    1.5551   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    1.8105   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -0.7299   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -1.9535   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716    1.9527    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102    3.1610    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147    1.7062    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    0.3224   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -0.7292    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -1.9031    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
> <DATABASE_ID>
DB15666

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCNC(=O)OCC#CI

> <INCHI_IDENTIFIER>
InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)

> <INCHI_KEY>
WYVVKGNFXHOCQV-UHFFFAOYSA-N

> <FORMULA>
C8H12INO2

> <MOLECULAR_WEIGHT>
281.0909

> <EXACT_MASS>
280.991272053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.0209459631041945e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
23.12316667451087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-iodoprop-2-yn-1-yl N-butylcarbamate

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.5439000000000007

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.395671745814187

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
54.803200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodopropynyl butylcarbamate

> <JCHEM_VEBER_RULE>
1

$$$$