76968809
  -OEChem-10051722403D

 40 40  0     1  0  0  0  0  0999 V2000
   -0.1834    3.1037    2.4110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    2.4358   -2.2258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -2.6130    0.4952 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    0.9759   -0.4871 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -0.9325    0.8219 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6205   -2.0718   -0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -0.8363    2.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446    1.0706   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902    0.8067    0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    2.0230   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -1.4033    1.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    0.4685   -0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -1.9355   -0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4769   -3.0347   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -2.5222   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242    1.5011    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358    1.0740   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -1.0520    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    1.8328    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    1.6789   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -0.5696   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -1.1324   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -3.8739   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -3.4192   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -2.0510    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.7042   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775   -3.3285   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.8061    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    0.2928   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    2.4064   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.1376    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -1.2320    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -0.3015    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    2.2051    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    0.9858    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107    2.4604   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.9125   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -0.4136   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -1.2823   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684    1.2403   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  8 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12083

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)CCS[C@H]1CCO[P@@](=O)(N1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)/t9-,19-/m0/s1

> <INCHI_KEY>
PBUUPFTVAPUWDE-UGZDLDLSSA-N

> <FORMULA>
C9H19Cl2N2O5PS2

> <MOLECULAR_WEIGHT>
401.25

> <EXACT_MASS>
399.9850065

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04380059011931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S,4S)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]sulfanyl}ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.8349708912814646

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.994106899666157

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.900175657045259

> <JCHEM_PKA_STRONGEST_BASIC>
0.05657148633822617

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
84.8553

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2S,4S)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]sulfanyl}ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$