Mrv1572004081619282D          

 36 41  0  0  0  0            999 V2000
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   -3.4814   -2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1668   -0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4851   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 36  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01469

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OC(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/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1

> <INCHI_KEY>
LFYBMMHFJIAKFE-PMEKXCSPSA-N

> <FORMULA>
C27H35NO5

> <MOLECULAR_WEIGHT>
453.579

> <EXACT_MASS>
453.251523231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.84173060152807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11,16-tetraen-11-yl acetate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.6579090620000008

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.683273029209158

> <JCHEM_PKA_STRONGEST_BASIC>
8.970648930170505

> <JCHEM_POLAR_SURFACE_AREA>
68.23000000000002

> <JCHEM_REFRACTIVITY>
125.66569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetorphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01469

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Acetorphine

> <SYNONYMS>
7alpha-etorphine 3-acetate; Acetorfina; Acetorphine; Acetylpropylorvinol

$$$$