65702
  -OEChem-10051722553D

 35 35  0     1  0  0  0  0  0999 V2000
    4.0899   -2.2326   -1.7406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780   -2.5111    2.3166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    1.2975   -2.0771 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.5346   -0.3402 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1866    1.7783    0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.0346   -1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -0.1872    0.5916 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9528   -0.5129   -0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    0.7286    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    1.8348    1.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    2.6382    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -1.3294    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -0.8551    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992   -0.2280   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.8479   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -2.0985    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    0.9561   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.1880    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067    1.2350    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    2.5078    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    1.3746    2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    3.4056    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    3.1350    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -2.0198   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -1.8935    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -0.0244    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -1.1065    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -1.1025   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    0.0164   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -0.3116   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -0.2311   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   -1.9712    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -2.9630    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    0.7866    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    1.8728   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12902

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClCCN(CCCl)P1(=O)OCCCN1CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2

> <INCHI_KEY>
UMKFEPPTGMDVMI-UHFFFAOYSA-N

> <FORMULA>
C9H18Cl3N2O2P

> <MOLECULAR_WEIGHT>
323.58

> <EXACT_MASS>
322.0171479

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.81477967690501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[bis(2-chloroethyl)amino]-3-(2-chloroethyl)-1,3,2lambda5-oxazaphosphinan-2-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.9847135963333332

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.15039857936284384

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
72.71809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[bis(2-chloroethyl)amino]-3-(2-chloroethyl)-1,3,2lambda5-oxazaphosphinan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$