Mrv0541 02271201042D          
 
 19 22  0  0  1  0            999 V2000
   20.5481  -11.8974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5516  -11.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2641  -12.3113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1382  -11.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323  -12.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2714  -10.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8466  -10.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9800  -11.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2641  -13.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6816  -11.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323  -13.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9836  -11.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2786   -9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8539   -9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6924  -12.3220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5481  -13.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5698   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1414   -9.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5990  -12.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  6  0  0  0
  9 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022590

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=C3C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1

> <INCHI_KEY>
JAQUASYNZVUNQP-PVAVHDDUSA-N

> <FORMULA>
C17H23NO

> <MOLECULAR_WEIGHT>
257.3706

> <EXACT_MASS>
257.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.69516177807219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.903043791334286

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.461597359118004

> <JCHEM_PKA_STRONGEST_BASIC>
9.65585507934564

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
78.08090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dextrorphan

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dextrorphan

$$$$