3035442
  -OEChem-02282021213D

 54 56  0     1  0  0  0  0  0999 V2000
   -5.3257    4.1972    0.7356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    0.6544    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297   -0.2652   -2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    1.2824   -0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243    2.6035   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9175   -0.8231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -2.1008   -0.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7443   -3.4645   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.9842   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978   -3.7098    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -1.2438    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -2.5357    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -0.9086   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -0.1796    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -2.7296    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297   -0.6933   -0.9836 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2394   -0.3877    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440   -1.6617    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6093    0.3539   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188    1.6422   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9111    0.0310    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    0.3559    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    2.6075    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7224    0.9963    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319    2.2844    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    1.5565   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995    2.3373   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7393    1.8795   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -2.0927    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -4.2729   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -3.5090   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.8712   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.0292   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -3.9283    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0187   -4.5955    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -2.7963   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -1.2044    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    0.0339   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.8188   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -3.7178    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -1.6409   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -1.8616    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.9261   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    1.9068   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3073   -0.9682   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465   -0.4726   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    0.1429    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7360    0.7448    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8755    3.0264    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    3.2225   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    2.5841   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244    1.6117    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.9839   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719    2.6638   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 43  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 33  1  0  0  0  0
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 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05395

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RDJQCOBTKKAQAH-FPOVZHCZSA-N/SDF?record_type=3d

> <SMILES>
[H][C@](O)(CN[C@@]1([H])CCC2=C(C1)C=C(OCC(=O)OCC)C=C2)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1

> <INCHI_KEY>
RDJQCOBTKKAQAH-FPOVZHCZSA-N

> <FORMULA>
C22H26ClNO4

> <MOLECULAR_WEIGHT>
403.9

> <EXACT_MASS>
403.155036

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980269471172016

> <JCHEM_AVERAGE_POLARIZABILITY>
43.08797669639478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{[(7S)-7-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}acetate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.885676996999999

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.032856810234264

> <JCHEM_PKA_STRONGEST_BASIC>
9.704024009635285

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
109.08719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$