1450
  Mrv0541 02231215302D          

 33 38  0  0  1  0            999 V2000
    4.3079   -1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946   -1.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345    0.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -1.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    1.9889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    0.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7296   -0.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9672   -0.8690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1422   -0.8690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9672    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797   -0.1546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7296    1.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7380    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -0.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3079    2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   -2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168    0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716    0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -1.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  8  2  1  6  0  0  0
  2 27  1  0  0  0  0
 18  3  1  1  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 14  1  0  0  0  0
  9 31  1  1  0  0  0
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 12 33  1  6  0  0  0
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 16 20  2  0  0  0  0
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 22 29  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01450

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO4/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/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1

> <INCHI_KEY>
BRTSNYPDACNMIP-FAWZKKEFSA-N

> <FORMULA>
C25H35NO4

> <MOLECULAR_WEIGHT>
413.5497

> <EXACT_MASS>
413.256608613

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9919007725609372

> <JCHEM_AVERAGE_POLARIZABILITY>
46.346363593446824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6S,14R,15R,16R)-16-(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-trien-11-ol

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.662896628949819

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.69464394023519

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.238543143051125

> <JCHEM_PKA_STRONGEST_BASIC>
9.125503156081715

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
115.55160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01450

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dihydroetorphine

$$$$