Mrv0541 02231217552D          

 26 27  0  0  1  0            999 V2000
   -1.2401    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -0.5127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1079   -1.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6429   -1.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -0.7080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5981   -1.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -2.4616    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -3.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -2.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -2.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4964   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -1.9212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -1.3876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2517   -1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -0.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5738   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -0.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    0.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  1  0  0  0
 14 20  1  0  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 14 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04788

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)O[C@@H]1[C@H](N)[C@@H](OP(O)(O)=O)[C@]2(CS[C@](O)([C@@H]1O2)C(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1

> <INCHI_KEY>
InChIKey=UVAAUIDYGIWLMB-HGNFPZBQSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13923674046006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
416.029066598

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N2O11PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5R,6R,7S,8R)-6-(acetyloxy)-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-3.8289817682571625

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MASS>
416.298

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9883645242951746

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8531402067437499

> <JCHEM_PKA_STRONGEST_BASIC>
8.717465201976024

> <JCHEM_POLAR_SURFACE_AREA>
228.92999999999998

> <JCHEM_REFRACTIVITY>
80.57669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tagetitoxin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tagetitoxin

$$$$