9600404
  -OEChem-12201913003D

 50 51  0     1  0  0  0  0  0999 V2000
   -2.3567    1.7917    0.9018 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -4.1881   -0.1461 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.7717    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -2.1225    3.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -0.1597    2.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -2.0601   -1.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    5.2506   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -2.0268   -2.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    4.0467    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -0.5016    1.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -0.9257    0.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    0.6273   -0.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.7867   -1.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -3.4502   -2.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    0.0513    1.3731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3683   -0.4549    2.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8131    1.9382   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    0.8737   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -0.5255   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    2.8877   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -1.8443    2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536   -0.3496    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -0.4424    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    2.6582   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    3.0114   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828   -1.6332   -1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    1.1578   -2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    4.0927    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -1.7265    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -2.9262    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694   -3.0350   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.0524    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    0.1810    2.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165    1.8410    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    2.9430   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -0.7037    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -2.6415    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    3.5385   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    2.4489   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    1.8106   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    3.9307   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    3.0377    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    2.1747   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    2.1751   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560    0.4131   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -3.1304    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    6.0115   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839   -2.7933   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -4.4251   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -2.8016   -2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  6 48  1  0  0  0  0
  7 28  1  0  0  0  0
  7 47  1  0  0  0  0
  8 26  2  0  0  0  0
  9 28  2  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 23  2  0  0  0  0
 13 29  1  0  0  0  0
 13 31  2  0  0  0  0
 14 31  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 28  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 29  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 30  2  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03530

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC(=CS1)C(=N\OC(C)(C)C(O)=O)\C(=O)N([H])[C@H](C=O)[C@@]1([H])SCC(=C)C(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11-/t8-,13-/m1/s1

> <INCHI_KEY>
VEHPZKIFULQYFS-BZXVCXBKSA-N

> <FORMULA>
C17H19N5O7S2

> <MOLECULAR_WEIGHT>
469.492

> <EXACT_MASS>
469.072589367

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998783644083578

> <JCHEM_AVERAGE_POLARIZABILITY>
44.31673148420584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1R)-1-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.5857176826168812

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1597956518914536

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.51484463478571

> <JCHEM_PKA_STRONGEST_BASIC>
4.0682105138864095

> <JCHEM_POLAR_SURFACE_AREA>
193.63000000000002

> <JCHEM_REFRACTIVITY>
109.92819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$