3158
  -OEChem-04091915533D

 42 44  0     0  0  0  0  0  0999 V2000
   -2.6616   -0.8316    1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.0908    0.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.3647   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -1.0929   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.9537   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -1.8957    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    0.6600   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.1663   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    1.6089    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -1.2564    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    0.3428    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -1.6867   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -3.2788    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    2.1402   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    0.9190    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -3.0648   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -3.8593   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    2.7119   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394    2.1007   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    1.9754    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    0.9317   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.6033   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -0.3275    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    2.2463   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    2.6142    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    1.6981    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -1.9877    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -0.4341    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.0961   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -3.9132    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    2.6343   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    0.4429    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -3.5196   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -4.9326   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    3.6263   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    2.5354   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    2.9764    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    1.5564    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    2.0758    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.7008   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    1.8350   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    0.0794   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01142

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3

> <INCHI_KEY>
ODQWQRRAPPTVAG-UHFFFAOYSA-N

> <FORMULA>
C19H21NO

> <MOLECULAR_WEIGHT>
279.3761

> <EXACT_MASS>
279.162314299

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47137124857041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.8399740746666673

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738298749509

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
98.24480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R)-1-[7-(4-hydroxybut-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]acetamide

> <JCHEM_VEBER_RULE>
1

$$$$