Mrv1718010061711182D          

 29 29  0  0  0  0            999 V2000
    2.1623    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    0.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -1.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    1.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    1.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706    0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318    2.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  8  5  1  0  0  0  0
  9 15  1  0  0  0  0
 10  2  1  0  0  0  0
 11  1  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14 18  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17  5  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 25 22  2  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 27 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002573

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.CN(C)CCCOC1(CC2=CC=CC=C2)CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H31NO.C4H4O4/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18;5-3(6)1-2-4(7)8/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

> <INCHI_KEY>
LSTKNZAMFRGXCG-WLHGVMLRSA-N

> <FORMULA>
C23H35NO5

> <MOLECULAR_WEIGHT>
405.535

> <EXACT_MASS>
405.251523231

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87353633089229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; {3-[(1-benzylcycloheptyl)oxy]propyl}dimethylamine

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.383895929

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.457462682242033

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
90.7694

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bencyclane; fumaric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002573

> <NAME>
Bencyclane fumarate

> <DRUG_DRUGBANK_ID>
DB13488

> <DRUG_NAME>
Bencyclane

> <CAS_NUMBER>
14286-84-1

> <UNII>
OZN2MG334O

$$$$