Mrv0541 02231218072D          

 23 26  0  0  1  0            999 V2000
    3.5543    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241    2.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    0.6277    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2679    0.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438    2.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195   -1.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -1.0850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2818   -2.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    1.0175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8068    0.1753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8068    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
 18  5  1  6  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  1  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <DATABASE_ID>
DB05232

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12OC3([O-])OC(C4C(O)[NH+]=C(N)NC4(C1O)[C@@H]3O)C2(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-19H,1H2,(H3,12,13,14)/q-1/p+1/t2?,3?,4?,5-,6?,7-,9?,10?,11?/m0/s1

> <INCHI_KEY>
SLBCPBUVHCASIJ-UFHSVNPDSA-O

> <FORMULA>
C11H17N3O8

> <MOLECULAR_WEIGHT>
319.268

> <EXACT_MASS>
319.101564535

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9970641376586117

> <JCHEM_AVERAGE_POLARIZABILITY>
27.83299137210144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11S,13S)-3-amino-5,12,13,14-tetrahydroxy-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradec-3-en-4-ium-9-olate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-4.814640943592005

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.78996388816748

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.397875200188546

> <JCHEM_PKA_STRONGEST_BASIC>
9.617314014673424

> <JCHEM_POLAR_SURFACE_AREA>
194.69000000000003

> <JCHEM_REFRACTIVITY>
86.73569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05232

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tetrodotoxin

> <SYNONYMS>
Tetrodotoxin

$$$$