Mrv1909 03102001322D          

 58 66  0  0  1  0            999 V2000
    4.3700   -5.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -5.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -4.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -4.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -4.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -5.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -5.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -4.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -1.0229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2652   -1.4398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8414   -1.4277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9812   -1.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2610   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -0.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6963   -1.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -2.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -2.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    1.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -1.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6941   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -1.0944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1593   -1.5114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2645   -1.4993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8752   -1.0990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1551   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -1.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -2.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    1.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    2.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 19 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 13 15  2  0  0  0  0
 15 26  1  0  0  0  0
 14 16  2  0  0  0  0
 16 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  1  0  0  0
 21 24  1  6  0  0  0
 21 25  1  0  0  0  0
 22 27  1  1  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 33 27  1  0  0  0  0
 34 33  1  0  0  0  0
 30 35  1  0  0  0  0
 42 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 47  1  0  0  0  0
 36 38  2  0  0  0  0
 38 49  1  0  0  0  0
 37 39  2  0  0  0  0
 39 53  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 57  1  1  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 55  1  1  0  0  0
 44 47  1  6  0  0  0
 44 48  1  0  0  0  0
 45 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 48 52  2  0  0  0  0
 48 51  1  0  0  0  0
 50 54  1  0  0  0  0
 56 50  1  0  0  0  0
 57 56  1  0  0  0  0
 53 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001326

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(C=C1)C(O)=O.COC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C.COC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C

> <INCHI_IDENTIFIER>
InChI=1S/2C18H21NO4.C8H6O4/c2*1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*3-4,13,16,21H,5-9H2,1-2H3;1-4H,(H,9,10)(H,11,12)/t2*13-,16+,17+,18-;/m11./s1

> <INCHI_KEY>
BTEYIHUKHHAVAN-KDKWOIFOSA-N

> <FORMULA>
C44H48N2O12

> <MOLECULAR_WEIGHT>
796.87

> <EXACT_MASS>
796.320724994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.983303340278733

> <JCHEM_AVERAGE_POLARIZABILITY>
32.716622604127195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1S,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one); benzene-1,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.0348653926666662

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.98373693541559

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.56851865805893

> <JCHEM_PKA_STRONGEST_BASIC>
8.770065063573933

> <JCHEM_POLAR_SURFACE_AREA>
59.0

> <JCHEM_REFRACTIVITY>
84.0418

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ENTA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001326

> <NAME>
Oxycodone terephthalate

> <DRUG_DRUGBANK_ID>
DB00497

> <DRUG_NAME>
Oxycodone

> <CAS_NUMBER>
124133-68-2

> <UNII>
M04XWV43UF

$$$$