3085244
  -OEChem-10261720143D

 41 44  0     1  0  0  0  0  0999 V2000
   -3.7285    0.4845    1.1279 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.4399   -0.1760 N   0  3  2  0  0  0  0  0  0  0  0  0
   -0.4945    1.0786    0.0459 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9500   -0.2760    0.4398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2307   -0.6111   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    1.7801   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    2.1447    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -1.4596    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    1.4537    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    0.0932   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -1.5491   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    0.7876   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -0.3801   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -2.5662    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    2.5189    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -2.7213   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    1.1746   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -3.7230    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -3.8016    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    2.9020    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    2.2304    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -0.2019    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -0.6727   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -1.5541   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    2.5156   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    1.7042   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    3.0940   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    2.3013    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591    0.0550   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -0.8778   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450    0.8702   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -0.6440   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -0.1089   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -2.5348    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.0635    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084   -2.7942   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    0.6504   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -4.5613    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -4.6995    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    3.7251    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    2.5256    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DBMET01826

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C([H])=C2C(=C1[H])N1C([H])([H])C([H])([H])[N+]([O-])(C([H])([H])[H])C([H])([H])C1([H])C1=C([H])C([H])=C([H])C([H])=C1C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3

> <INCHI_KEY>
VVDXWJOYXVNLLQ-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O

> <MOLECULAR_WEIGHT>
280.371

> <EXACT_MASS>
280.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.40352853159608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaen-5-ium-5-olate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
2.706822468666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.810608812429133

> <JCHEM_POLAR_SURFACE_AREA>
26.299999999999997

> <JCHEM_REFRACTIVITY>
86.54360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaen-5-ium-5-olate

> <JCHEM_VEBER_RULE>
1

$$$$