104799
  -OEChem-04242416433D

 38 37  0     1  0  0  0  0  0999 V2000
   -5.7653    0.5627    1.7850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    0.1143   -0.7145 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -0.3241   -0.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    1.5351    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    0.1858   -2.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -1.1327    1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -0.0432   -2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.7542   -0.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -0.5876   -0.3232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -0.2422   -1.7739 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -0.9910    0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5559   -2.4645    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -0.8438    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -0.2808    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    2.3608   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.6528    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -0.7413    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    3.6180    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    0.6817    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780   -0.7037    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -3.0823    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -2.6553    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -2.8010   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -0.5622   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    0.7448    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -0.9238    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    2.6153   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    1.8329   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470   -1.0387   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.3931    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.7631    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -0.1069    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671   -0.7127    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    3.3699    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    4.1580    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    4.2808    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.0298    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    1.4498    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04106

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOP(=O)(OCC)C(C)NC(=O)N(CCCl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)

> <INCHI_KEY>
YAKWPXVTIGTRJH-UHFFFAOYSA-N

> <FORMULA>
C9H19ClN3O5P

> <MOLECULAR_WEIGHT>
315.69

> <EXACT_MASS>
315.0750854

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5324304852379307e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
28.719415489846057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl (1-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl]amino}ethyl)phosphonate

> <JCHEM_LOGP>
1.2813361289999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.814619217012673

> <JCHEM_PKA_STRONGEST_BASIC>
-5.374898733535609

> <JCHEM_POLAR_SURFACE_AREA>
97.29999999999998

> <JCHEM_REFRACTIVITY>
71.4238

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
fotemustine

> <JCHEM_VEBER_RULE>
0

$$$$