Mrv1652310201623192D          

 21 21  0  0  1  0            999 V2000
    3.2680   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.2142    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.3949    1.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    0.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3626    0.8688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -0.2520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037   -0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    2.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    3.6892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    3.6892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12083

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12083

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mafosfamide

> <SYNONYMS>
Mafosfamide

$$$$