308171
  -OEChem-03112011443D

 30 30  0     1  0  0  0  0  0999 V2000
    4.3117   -2.4671    0.3491 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462   -1.2581    0.5386 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    0.0600   -0.9862 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7154    1.6148   -1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    0.7875    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -0.6279   -2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    0.1485   -0.3164 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2652   -0.5928    0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    1.1433    0.7408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9985    2.5216    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    2.5072   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -1.0996   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -0.7714   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -0.9268   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -1.0393    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    1.2901    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    2.8548   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    3.2476    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    2.2183    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    3.5058   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -1.5338    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -1.8273   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -1.4360    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    0.1318   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.5965   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -0.2482    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -0.5652   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    0.4646    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.2055    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -1.9490    1.5324 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  6  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
  5  9  1  0  0  0  0
  5 28  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 23  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 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  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 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00024

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1CCOP(=O)(NCCCl)N1CCCl

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

> <INCHI_KEY>
JHUJMHKRHQPBRG-UHFFFAOYSA-N

> <FORMULA>
C7H15Cl2N2O3P

> <MOLECULAR_WEIGHT>
277.085

> <EXACT_MASS>
276.019734282

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.1982346972814477e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
24.720144037331682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.05733287299999987

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.669551887926458

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.399620800732599

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4816407726886696

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
59.09439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$