97538
  -OEChem-12241909163D

 52 52  0     1  0  0  0  0  0999 V2000
    1.4305    1.2162    0.8289 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -2.5606   -1.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -1.4804    0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -2.0730   -1.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057   -3.4947    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466    1.9851    0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    1.7628    0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252    1.8011    0.5407 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4418    1.3950   -1.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -1.8657   -0.1515 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    0.0500   -1.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -1.2508    2.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    1.7046   -0.4343 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2978   -0.8568   -0.8634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7248   -2.8961    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -3.6098    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.5079   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -1.8886    0.9730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5670   -2.6392   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -0.8215   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.7122    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    2.4454    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -2.5756    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    0.2757   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    2.5456    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    2.0995   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    2.2996    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    1.8535   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579    1.9536   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    1.4050    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -1.1806   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -3.6625    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -2.3869    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -4.2841    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -4.2272   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.2285   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.3709   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -2.0149    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -1.1093    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    3.1807   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    3.4383    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    0.5442   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -0.7638    2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432   -0.5353    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    0.5277   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -0.6365   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    2.8126    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    2.0432   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    2.3856    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    1.5914   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -2.5284   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    2.7155    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4 23  1  0  0  0  0
  4 51  1  0  0  0  0
  5 23  2  0  0  0  0
  6 30  1  0  0  0  0
  6 52  1  0  0  0  0
  7 30  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 38  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 42  1  0  0  0  0
 12 18  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 30  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
DB03686

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1

> <INCHI_KEY>
OAWORKDPTSAMBZ-STQMWFEESA-N

> <FORMULA>
C17H22N4O8S

> <MOLECULAR_WEIGHT>
442.444

> <EXACT_MASS>
442.11583439

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0045240850439374

> <JCHEM_AVERAGE_POLARIZABILITY>
42.99734974855251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(4-nitrophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_LOGP>
-2.9642559134263102

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.548868486010765

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8053105028443879

> <JCHEM_PKA_STRONGEST_BASIC>
9.310634178700507

> <JCHEM_POLAR_SURFACE_AREA>
201.95999999999998

> <JCHEM_REFRACTIVITY>
104.7482

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$