208907
  -OEChem-12152013153D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.2826   -0.1621    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    0.6804   -1.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    0.8536    0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    1.2863   -0.1987 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -0.5180    0.5629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4375   -1.5192   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -2.7967   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -0.9220    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -2.2226   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -0.2208    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.8401   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.8312    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -2.1308   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129    1.1526    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    2.5318    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    0.6155   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    1.1997    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    2.1280   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    0.0551    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    3.6607   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -0.7146    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -1.7261   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -1.1335   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224   -3.4457    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -3.3444   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.4889    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    0.7773    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -3.8498   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -2.5974   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388    1.0102    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754    0.4924   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    1.0427    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    2.1524    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    2.1226   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    3.1539   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262    1.7606   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    0.1929    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575   -0.9024    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -0.0069    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    4.6619   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  3  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16213

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(C)C(=O)OC1=CC2=C(CC[C@H]2NCC#C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1

> <INCHI_KEY>
LHXOCOHMBFOVJS-OAHLLOKOSA-N

> <FORMULA>
C16H20N2O2

> <MOLECULAR_WEIGHT>
272.348

> <EXACT_MASS>
272.152477892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9346818305746255

> <JCHEM_AVERAGE_POLARIZABILITY>
30.782635969083685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(prop-2-yn-1-yl)amino]-2,3-dihydro-1H-inden-5-yl N-ethyl-N-methylcarbamate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.3817774596666674

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.155629795540447

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
78.81810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$