445651
  -OEChem-10051721003D

 42 42  0     1  0  0  0  0  0999 V2000
   -2.6393    2.3266    1.0905 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    3.0504    1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    0.8347    1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    3.0490    1.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -4.9570    0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -3.5373    1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -1.4662    1.4543 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6774   -0.4677   -0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    1.3454   -0.8648 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.6378   -0.6603    0.4930 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.6023   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.6715   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    2.2168   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    2.1166   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -1.6261   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    1.4601   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -2.8969   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    0.5597    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    1.6580   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -0.1425    0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.9558   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -3.8057    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    0.0556    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    0.2806   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    1.2240   -2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -1.1906   -2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -0.4307   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    3.0346   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    2.7145   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    3.0746   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    1.5761   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.1234    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -1.8921   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538   -2.6356   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -3.4524   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    0.3996    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    2.3567   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -0.8339    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    1.1353   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696    3.3107    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    0.6982    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -5.5387    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  5 22  1  0  0  0  0
  5 42  1  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
DB07329

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCCN(CC1=CC=C(C=C1)[N+]([O-])=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)

> <INCHI_KEY>
RWVBLRUMXIXUAR-UHFFFAOYSA-N

> <FORMULA>
C13H19N2O7P

> <MOLECULAR_WEIGHT>
346.2729

> <EXACT_MASS>
346.092987484

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1498366429468687

> <JCHEM_AVERAGE_POLARIZABILITY>
32.631966586916235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.38421445180356617

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.182494049044808

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.803728445242194

> <JCHEM_PKA_STRONGEST_BASIC>
9.13718546825502

> <JCHEM_POLAR_SURFACE_AREA>
141.21

> <JCHEM_REFRACTIVITY>
81.6379

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$