67320762
  -OEChem-04171917233D

 40 42  0     0  0  0  0  0  0999 V2000
    0.9448    1.2082   -1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    3.0610    1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -2.3942   -0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -0.5061    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -0.7730    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055    0.8413    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    0.0181   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.2360   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    1.6534   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -1.5397    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -1.3773    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -1.8196    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    1.3285    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -0.2744   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -2.5580   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    2.9002   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -2.0995    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -1.3285    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    2.5870    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    3.3680   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518   -3.5312   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    1.3101   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.1453   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -2.5637    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -0.4822   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073   -1.3308    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -2.4312    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    0.7450    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    0.3340   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -2.6313   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -3.4887    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    3.5112   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -2.9135    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983   -1.5357    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    4.3449   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469   -1.5399   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241   -4.4621   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -3.6383   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358   -3.3867   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    2.3947    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  2 40  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00872

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC\C=C1\C2=C(COC3=C1C=C(O)C=C3)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO2/c1-19-10-4-7-16-15-6-3-2-5-13(15)12-21-18-9-8-14(20)11-17(16)18/h2-3,5-9,11,19-20H,4,10,12H2,1H3/b16-7-

> <INCHI_KEY>
LUWRONBNZDYVBL-APSNUPSMSA-N

> <FORMULA>
C18H19NO2

> <MOLECULAR_WEIGHT>
281.355

> <EXACT_MASS>
281.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.780851566800578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-ol

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.2540405808768753

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.704282684568149

> <JCHEM_PKA_STRONGEST_BASIC>
10.552987595367942

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
94.93100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$