8005
  -OEChem-03032023453D

 14 13  0     0  0  0  0  0  0999 V2000
    2.6882   -0.3860    0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -0.3170    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    0.5046    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.5870   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -0.3886   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.9624    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -0.9743   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    1.1434    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    1.1653   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    1.2383    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    1.2118   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -1.0422    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    0.2195   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -1.0163   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11534

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3

> <INCHI_KEY>
VFWCMGCRMGJXDK-UHFFFAOYSA-N

> <FORMULA>
C4H9Cl

> <MOLECULAR_WEIGHT>
92.57

> <EXACT_MASS>
92.039278

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.385705174108496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chlorobutane

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.159913802

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
25.1859

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17S,18R,19S,20S)-6,17,18-trimethoxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$