Mrv1909 02012019382D          

 23 25  0  0  0  0            999 V2000
    1.4411   -0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -1.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -0.1005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7432    0.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    0.3635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7489   -1.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6100   -2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -1.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -2.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -0.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -1.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    0.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168    1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    2.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    2.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9  3  1  0  0  0  0
 10 13  1  0  0  0  0
  8  5  1  0  0  0  0
 10 14  1  0  0  0  0
  5  6  1  0  0  0  0
  1 15  1  0  0  0  0
  6  7  1  0  0  0  0
  3 16  1  1  0  0  0
  7  3  1  0  0  0  0
  5 17  2  0  0  0  0
  8  9  1  0  0  0  0
  6 18  1  0  0  0  0
  3  4  1  0  0  0  0
  7 19  1  1  0  0  0
  4  1  2  0  0  0  0
 19 20  1  0  0  0  0
  9  2  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1  2  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12989

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12N=C(N)N[C@]11N(CCC1(O)O)C(=N)N(O)[C@H]2COC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

> <INCHI_KEY>
PPEKGEBBBBNZKS-HGRQIUPRSA-N

> <FORMULA>
C10H17N7O5

> <MOLECULAR_WEIGHT>
315.2859

> <EXACT_MASS>
315.129116689

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.106213908976079

> <JCHEM_AVERAGE_POLARIZABILITY>
28.67467231420911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,5H,6H,8H,9H,10H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.4080980199999997

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.636639131108577

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.746926813254072

> <JCHEM_PKA_STRONGEST_BASIC>
8.637023599328115

> <JCHEM_POLAR_SURFACE_AREA>
193.75

> <JCHEM_REFRACTIVITY>
79.8942

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12989

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Neosaxitoxin

> <INTERNATIONAL_BRANDS>
NeoSTX

$$$$