100427
  -OEChem-01051815253D

 22 21  0     0  0  0  0  0  0999 V2000
   -5.3242    0.3280   -0.1648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.3291   -0.1818 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.5185   -0.0555 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.6045    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -1.2236   -1.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    0.4482    0.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.4513    0.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -0.1114    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -0.1097    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    1.0052    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    1.0059    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    1.0112    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    1.0125    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -0.8038    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -0.6825   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -0.6799   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.8033    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786    1.5915    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    1.6817   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    1.6942   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    1.5792    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -2.2293    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05668

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(=O)(NCCCl)NCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)

> <INCHI_KEY>
BKCJZNIZRWYHBN-UHFFFAOYSA-N

> <FORMULA>
C4H11Cl2N2O2P

> <MOLECULAR_WEIGHT>
221.022

> <EXACT_MASS>
219.993519532

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.999771853932362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis[(2-chloroethyl)amino]phosphinic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.3935238973333333

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.63982239610641

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.426721130672777

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5442985346386767

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
46.20270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
IPAM

> <JCHEM_VEBER_RULE>
0

$$$$