1406
  Mrv1652305271900082D          

 28 32  0  0  1  0            999 V2000
    6.9568   -1.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    1.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    1.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022    0.3306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4086   -0.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6772    0.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9872    0.3361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2973    0.7344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6899   -0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9745   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855    0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4623    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267    1.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  1  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 25  3  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023073

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

> <INCHI_KEY>
POZRVZJJTULAOH-LHZXLZLDSA-N

> <FORMULA>
C22H27NO2

> <MOLECULAR_WEIGHT>
337.4553

> <EXACT_MASS>
337.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43900475915706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.462082191666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.59493194220648

> <JCHEM_PKA_STRONGEST_BASIC>
0.24625761539361124

> <JCHEM_POLAR_SURFACE_AREA>
46.260000000000005

> <JCHEM_REFRACTIVITY>
98.5352

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023073

> <GENERIC_NAME>
Danazol

$$$$