Mrv0541 08221314172D          

 34 38  0  0  1  0            999 V2000
    3.6595   -2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206    2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6169    1.4956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2450    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -0.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9810   -0.7058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2854    1.0263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3933    0.5058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4723   -1.0166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6997    2.3545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    2.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -0.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
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 22  8  1  0  0  0  0
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 23  9  1  0  0  0  0
 23 14  1  1  0  0  0
 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  6  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  1  0  0  0  0
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 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 27 16  1  0  0  0  0
 22 28  1  1  0  0  0
 29  4  1  0  0  0  0
 25 29  1  6  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
 17 32  1  1  0  0  0
 18 33  1  6  0  0  0
 21 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000825

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@@]11C[C@]([H])([C@](C)(O)CCC)[C@]2(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO4.ClH/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;1H/t17-,18-,21-,22-,23-,24+,25-;/m1./s1

> <INCHI_KEY>
JNHPUZURWFYYHW-DTUSRQQPSA-N

> <FORMULA>
C25H34ClNO4

> <MOLECULAR_WEIGHT>
447.995

> <EXACT_MASS>
447.217636288

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892377108685508

> <JCHEM_AVERAGE_POLARIZABILITY>
45.52119604720236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,6S,14R,15R,19R)-19-[(2R)-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 hydrochloride

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.472450630022164

> <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>
8.991996311596715

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
116.51419999999999

> <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>
DBSALT000825

> <NAME>
Etorphine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB01497

> <DRUG_NAME>
Etorphine

> <CAS_NUMBER>
13764-49-3

> <UNII>
8CBE01N748

$$$$