PCZ
  Mrv0541 02241214032D          

 29 30  0  0  0  0            999 V2000
   -0.8450    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    0.8144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8450    0.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2739   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -2.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -2.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -0.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    0.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    1.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    0.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    1.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -1.6926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -0.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -2.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.8144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    0.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  4  3  1  6  0  0  0
  3 13  1  6  0  0  0
  3 28  1  6  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  1  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08375

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O6S2/c1-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25-2)6-4-27-14(15)16-6/h4,9,11H,1,3H2,2H3,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8-/t9-,11+/m0/s1

> <INCHI_KEY>
InChIKey=ZRDXEERHKBZJMY-KTFFUYHOSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17905439726187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
413.046374617

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N5O6S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.3325226014687693

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
413.429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.246933429675449

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7905240740095594

> <JCHEM_PKA_STRONGEST_BASIC>
4.402063127215698

> <JCHEM_POLAR_SURFACE_AREA>
176.56

> <JCHEM_REFRACTIVITY>
95.56179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(R)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido](carboxy)methyl]-5-methylidene-2,6-dihydro-1,3-thiazine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08375

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PCNOTAXIME GROUP

$$$$