
 esoxybutynin

 57 58  0  0  0  0  0  0  0  0999 V2000
    9.2464    3.3823    5.7905 C   0  0  0  0  0
    9.9915    4.5165    5.0930 C   0  0  0  0  0
    9.1898    5.2168    4.0748 N   0  0  0  0  0
    9.8376    6.4774    3.6674 C   0  0  0  0  0
   11.1895    6.3539    2.9689 C   0  0  0  0  0
    8.8481    4.3362    2.9475 C   0  0  0  0  0
    8.0531    5.0048    1.9016 C   0  0  0  0  0
    7.4224    5.5180    1.0184 C   0  0  0  0  0
    6.6618    6.0689   -0.1029 C   0  0  0  0  0
    6.4754    7.4856    0.0245 O   0  0  0  0  0
    5.2559    7.8586    0.5303 C   0  0  0  0  0
    4.4573    7.0936    1.0569 O   0  0  0  0  0
    4.9633    9.3495    0.1406 C   0  0  0  0  0
    3.9073    9.2848   -1.0340 C   0  0  0  0  0
    3.2528   10.6302   -1.4198 C   0  0  0  0  0
    4.1126   11.5217   -2.3072 C   0  0  0  0  0
    4.5644   10.7910   -3.5642 C   0  0  0  0  0
    5.2792    9.4893   -3.2309 C   0  0  0  0  0
    4.4356    8.5973   -2.3218 C   0  0  0  0  0
    4.4851   10.1072    1.3908 C   0  0  0  0  0
    5.3615   10.9471    2.1056 C   0  0  0  0  0
    4.9330   11.6562    3.2315 C   0  0  0  0  0
    3.6193   11.5372    3.6721 C   0  0  0  0  0
    2.7410   10.6928    3.0003 C   0  0  0  0  0
    3.1731    9.9736    1.8816 C   0  0  0  0  0
    6.1380   10.0135   -0.3447 O   0  0  0  0  0
    9.8385    3.0152    6.6357 H   0  0  0  0  0
    9.0772    2.5332    5.1215 H   0  0  0  0  0
    8.2807    3.7208    6.1791 H   0  0  0  0  0
   10.9195    4.1191    4.6638 H   0  0  0  0  0
   10.2804    5.2311    5.8740 H   0  0  0  0  0
    9.9625    7.1103    4.5557 H   0  0  0  0  0
    9.1597    7.0525    3.0252 H   0  0  0  0  0
   11.9534    5.9523    3.6416 H   0  0  0  0  0
   11.5273    7.3434    2.6429 H   0  0  0  0  0
   11.1384    5.7174    2.0809 H   0  0  0  0  0
    8.2404    3.4991    3.3096 H   0  0  0  0  0
    9.7483    3.8989    2.4994 H   0  0  0  0  0
    5.7109    5.5425   -0.2417 H   0  0  0  0  0
    7.2269    5.9186   -1.0296 H   0  0  0  0  0
    3.0877    8.6435   -0.6777 H   0  0  0  0  0
    2.9366   11.1965   -0.5398 H   0  0  0  0  0
    2.3265   10.4029   -1.9663 H   0  0  0  0  0
    3.5324   12.4062   -2.5956 H   0  0  0  0  0
    4.9818   11.8847   -1.7491 H   0  0  0  0  0
    3.6918   10.5731   -4.1929 H   0  0  0  0  0
    5.2247   11.4380   -4.1521 H   0  0  0  0  0
    5.5012    8.9506   -4.1596 H   0  0  0  0  0
    6.2474    9.7076   -2.7702 H   0  0  0  0  0
    3.5644    8.2613   -2.9009 H   0  0  0  0  0
    4.9943    7.6861   -2.0894 H   0  0  0  0  0
    6.3942   11.0695    1.7842 H   0  0  0  0  0
    5.6273   12.3049    3.7593 H   0  0  0  0  0
    3.2825   12.0964    4.5406 H   0  0  0  0  0
    1.7156   10.5907    3.3463 H   0  0  0  0  0
    2.4607    9.3120    1.3942 H   0  0  0  0  0
    6.7800    9.3118   -0.5601 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 26  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
M  END

>  <Chemical Name>
esoxybutynin

>  <PubChem CID>
6098167

>  <Formula>
C22H31NO3

>  <Molecular Weight>
357.494000

>  <IUPAC Name>
4-(diethylamino)but-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O

>  <Isomeric SMILES>
CCN(CC)CC#CCOC(=O)[C@@](C1CCCCC1)(C2=CC=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1

>  <InChI Key>
XIQVNETUBQGFHX-QFIPXVFZSA-N

