99735
  -OEChem-10271711043D

 30 30  0     1  0  0  0  0  0999 V2000
    3.0508   -3.1103    0.3346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.7255    0.5382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.1749   -0.9548 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3003    1.2701   -1.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -0.7613   -2.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -1.2184    1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.1025    0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -1.0710   -0.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -0.3995    0.8905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1049    0.9112    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    1.8686   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.0759    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    1.1012   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -1.6628   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.4949    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -0.1926    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    1.3953    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    0.6841   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -2.0038    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    2.7758   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    2.1654    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -1.8304    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.8693    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.0018   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    0.8010   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -1.9836   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9976   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    1.9145    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    0.6788    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708   -2.0786    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00019

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1CCOP(=O)(N1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)

> <INCHI_KEY>
RANONBLIHMVXAJ-UHFFFAOYSA-N

> <FORMULA>
C7H15Cl2N2O3P

> <MOLECULAR_WEIGHT>
277.085

> <EXACT_MASS>
276.019734282

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.470524408823422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[bis(2-chloroethyl)amino]-4-hydroxy-1,3,2lambda5-oxazaphosphinan-2-one

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.05733287299999987

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.070237163901446

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.070917163626806

> <JCHEM_PKA_STRONGEST_BASIC>
0.0051739710480306345

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
59.09440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[bis(2-chloroethyl)amino]-4-hydroxy-1,3,2lambda5-oxazaphosphinan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$