46936889
  -OEChem-10051720283D

 38 37  0     1  0  0  0  0  0999 V2000
    6.4689    1.0333    0.4247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.0186   -0.3998 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -1.3975    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406    0.7742    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -0.2167   -1.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    1.9225    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -2.2962   -0.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.0939    0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -0.1783   -0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -1.6492   -0.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    0.8443    0.3983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0052    1.0482    1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    0.6993   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -2.3316    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063    1.9711   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257    0.3269   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    2.4896   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -3.5227    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    0.4073    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    1.8288   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.6151    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    1.5911    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    0.0879    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901   -0.9158    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -1.8562    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    2.7096   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    1.7670   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -2.6496   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    1.3325   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -0.2822   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    1.7473   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769    2.6796    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100    3.4158   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -3.9935    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -3.2091    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -4.2660    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    1.0706    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -0.5786    1.1858 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 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  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 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-QMMMGPOBSA-N/SDF?record_type=3d

> <SMILES>
CCOP(=O)(OCC)[C@@H](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)/t8-/m0/s1

> <INCHI_KEY>
YAKWPXVTIGTRJH-QMMMGPOBSA-N

> <FORMULA>
C9H19ClN3O5P

> <MOLECULAR_WEIGHT>
315.691

> <EXACT_MASS>
315.075084952

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.53240700216822e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.002636934017463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.2813361289999992

> <ALOGPS_LOGS>
-1.89

> <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

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$