Mrv0541 02231215312D          

 31 36  0  0  1  0            999 V2000
    4.3078   -1.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944   -1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    2.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    0.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1420    0.8072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1420   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    1.5217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7378    0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    1.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  1  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  6  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 29  1  0  0  0  0
 24 27  2  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01497

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC3=C4C(OC5[C@@]4(CCN1C)[C@]21CC(C(C)(O)CCC)C5(OC)C=C1)=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17?,18-,21?,22?,23-,24+,25?/m1/s1

> <INCHI_KEY>
CAHCBJPUTCKATP-HBDRVVKHSA-N

> <FORMULA>
C25H33NO4

> <MOLECULAR_WEIGHT>
411.5338

> <EXACT_MASS>
411.240958549

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892377108685508

> <JCHEM_AVERAGE_POLARIZABILITY>
45.53652157059129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,6S)-19-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.4724506300221645

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.683286929100834

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.21317258381575

> <JCHEM_PKA_STRONGEST_BASIC>
8.991996311596711

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
116.5142

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01497

> <DRUG_GROUPS>
illicit; vet_approved

> <GENERIC_NAME>
Etorphine

> <SYNONYMS>
etorfina; Etorphine; Etorphinum

> <SALTS>
Etorphine Hydrochloride

$$$$