Mrv1909 12152018122D          

 45 51  0  0  1  0            999 V2000
    4.7455   -1.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -1.3664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5632   -1.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2485   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394   -0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181   -0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    0.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4079    1.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    3.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -0.4266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4184    0.1045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4205   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -1.9628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2302   -2.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408   -3.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -1.3423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3679   -2.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -1.6286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4529   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -2.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423   -1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -2.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229   -2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273   -2.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955   -3.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796   -4.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681   -4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522   -5.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9407   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478   -6.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  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
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16  5  1  1  0  0  0
 16 17  1  0  0  0  0
 17  8  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  1  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  6 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16117

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C4C(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C)=CC=C3OC(=O)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO7/c1-31(2,3)32(4,40)24-19-33-14-15-35(24,41-5)30-34(33)16-17-36(20-21-10-11-21)25(33)18-22-12-13-23(29(43-30)28(22)34)42-27(39)9-7-6-8-26(37)38/h12-13,21,24-25,30,40H,6-11,14-20H2,1-5H3,(H,37,38)/t24-,25-,30-,32+,33-,34+,35-/m1/s1

> <INCHI_KEY>
CVIJJOARNCQGON-XYQNZYJMSA-N

> <FORMULA>
C35H49NO7

> <MOLECULAR_WEIGHT>
595.777

> <EXACT_MASS>
595.350902922

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012071717427251333

> <JCHEM_AVERAGE_POLARIZABILITY>
66.10297576380552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7(12),8,10-trien-11-yl]oxy}-6-oxohexanoic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
1.9254696422762543

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.297981260229992

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2959072443545696

> <JCHEM_PKA_STRONGEST_BASIC>
9.801246805400012

> <JCHEM_POLAR_SURFACE_AREA>
105.53000000000003

> <JCHEM_REFRACTIVITY>
161.0091000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16117

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Buprenorphine hemiadipate

> <SYNONYMS>
Buprenorphine adipate ester

$$$$