29984837
  -OEChem-10261720083D

 41 44  0     1  0  0  0  0  0999 V2000
   -3.7290    0.4838    1.1274 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.4399   -0.1763 N   0  3  2  0  0  0  0  0  0  0  0  0
   -0.4946    1.0784    0.0468 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9502   -0.2762    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2307   -0.6109   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    1.7803   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    2.1446    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -1.4599    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    1.4538    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897    0.0936   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -1.5492   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    0.7877   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -0.3800   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -2.5666    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    2.5189    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -2.7211   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    1.1747   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -3.7231    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -3.8014    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    2.9021    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    2.2307    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -0.2026    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -0.6721   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -1.5541   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    2.5157   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    1.7050   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    3.0940   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    2.3008    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670   -0.8775   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447    0.8705   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    0.0560   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.6438   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -0.1090   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -2.5354    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    3.0634    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -2.7937   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    0.6506   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -4.5616    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -4.6992    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    3.7251    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    2.5260    0.1614 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>
DBMET01734

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1[H])C([H])([H])C1=C(C([H])=C([H])C([H])=C1[H])[C@@]1([H])N2C([H])([H])C([H])([H])[N+]([O-])(C([H])([H])[H])C1([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/t18-,20?/m0/s1

> <INCHI_KEY>
VVDXWJOYXVNLLQ-LROBGIAVSA-N

> <FORMULA>
C18H20N2O

> <MOLECULAR_WEIGHT>
280.371

> <EXACT_MASS>
280.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.406269444460655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R)-5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-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>
86.5436

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaen-5-ium-5-olate

> <JCHEM_VEBER_RULE>
1

$$$$