Mrv1533005041519352D          

 46 50  0  0  1  0            999 V2000
   15.4840    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1985    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9130    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6274    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3419    1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0564    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7708    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4853    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1998    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9142    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6287    1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3432    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0577    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7721    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4866    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2011    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9155    1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6300    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3445    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0590    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7734    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4879    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2024    1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9168    1.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.6200    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2801    1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2220    0.2963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.8679   -0.4439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.6877   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8932   -1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6381   -2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8246   -2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2906   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5587   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3699   -0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6717    0.0934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.9023    0.4759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.2725   -0.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4327    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3303    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5561   -0.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3232   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9697    0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8491    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4799   -1.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0027    0.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 36 35  1  6  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  1  0  0  0
 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 33 45  1  0  0  0  0
 27 46  1  6  0  0  0
M  END
> <DATABASE_ID>
DB09049

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5

> <INCHI_IDENTIFIER>
InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1

> <INCHI_KEY>
XNKCCCKFOQNXKV-ZRSCBOBOSA-N

> <FORMULA>
C34H53NO11

> <MOLECULAR_WEIGHT>
651.794

> <EXACT_MASS>
651.361861531

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.87109384204567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17S)-14-(2,5,8,11,14,17,20-heptaoxadocosan-22-yloxy)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-triene-10,17-diol

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.3564175840257162

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.602821722404922

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.1441325147756

> <JCHEM_PKA_STRONGEST_BASIC>
8.535683709998867

> <JCHEM_POLAR_SURFACE_AREA>
126.77000000000002

> <JCHEM_REFRACTIVITY>
171.6753

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17S)-14-(2,5,8,11,14,17,20-heptaoxadocosan-22-yloxy)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-triene-10,17-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09049

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Naloxegol

> <SYNONYMS>
(5α,6α)-17-Allyl-6-[(20-hydroxy-3,6,9,12,15,18-hexaoxaicos-1-yl)oxy]-4,5-epoxymorphinan-3,14-diol; Naloxegol

> <PRODUCTS>
Movantik; Moventig

> <SALTS>
Naloxegol oxalate

$$$$