
 Cabastine

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.0785    0.1109   -0.1703 C   0  0  0  0  0
    1.4393    0.8324   -0.1348 C   0  0  0  0  0
    2.5806   -0.1873   -0.3808 C   0  0  0  0  0
    2.6404   -0.7124   -1.7614 N   0  0  0  0  0
    2.7079    0.4041   -2.7253 C   0  0  0  0  0
    1.5948    1.4374   -2.5557 C   0  0  0  0  0
    1.5426    2.0357   -1.1312 C   0  0  0  0  0
    0.3957    3.0540   -0.9287 C   0  0  0  0  0
    0.2458    3.7031    0.3139 C   0  0  0  0  0
   -0.7566    4.6545    0.5212 C   0  0  0  0  0
   -1.6355    4.9769   -0.5068 C   0  0  0  0  0
   -1.5120    4.3474   -1.7406 C   0  0  0  0  0
   -0.5070    3.3978   -1.9503 C   0  0  0  0  0
    2.8668    2.7886   -0.8528 C   0  0  0  0  0
    3.4563    2.8527    0.2168 O   0  0  0  0  0
    3.3467    3.4800   -1.9076 O   0  0  0  0  0
    3.8007   -1.6381   -1.9476 C   0  0  0  0  0
    3.8086   -2.8511   -0.9866 C   0  0  0  0  0
    2.6359   -3.8064   -1.2350 C   0  0  0  0  0
    2.6034   -4.3758   -2.6885 C   0  0  0  0  0
    2.6849   -3.1665   -3.6676 C   0  0  0  0  0
    3.8660   -2.2297   -3.3739 C   0  0  0  0  0
    1.2763   -5.0261   -2.8980 C   0  0  0  0  0
    0.2389   -5.5311   -3.0468 N   0  0  0  0  0
    3.7059   -5.4479   -2.9042 C   0  0  0  0  0
    3.8035   -6.5486   -2.0227 C   0  0  0  0  0
    4.7784   -7.5373   -2.1930 C   0  0  0  0  0
    5.6693   -7.4475   -3.2505 C   0  0  0  0  0
    5.5902   -6.3980   -4.1508 C   0  0  0  0  0
    4.6075   -5.4158   -3.9876 C   0  0  0  0  0
    6.6076   -8.3890   -3.4120 F   0  0  0  0  0
   -0.7415    0.7871    0.0894 H   0  0  0  0  0
    0.0622   -0.7034    0.5630 H   0  0  0  0  0
   -0.1391   -0.3274   -1.1483 H   0  0  0  0  0
    1.5642    1.1990    0.8935 H   0  0  0  0  0
    2.4154   -1.0103    0.3227 H   0  0  0  0  0
    3.5442    0.2615   -0.1097 H   0  0  0  0  0
    3.6876    0.8954   -2.6758 H   0  0  0  0  0
    2.5903    0.0259   -3.7453 H   0  0  0  0  0
    1.7409    2.2214   -3.3105 H   0  0  0  0  0
    0.6407    0.9573   -2.8094 H   0  0  0  0  0
    0.9209    3.4836    1.1400 H   0  0  0  0  0
   -0.8458    5.1464    1.4863 H   0  0  0  0  0
   -2.4138    5.7184   -0.3484 H   0  0  0  0  0
   -2.1965    4.5968   -2.5477 H   0  0  0  0  0
   -0.4531    2.9437   -2.9358 H   0  0  0  0  0
    4.1202    3.9590   -1.5424 H   0  0  0  0  0
    4.7269   -1.0727   -1.7746 H   0  0  0  0  0
    3.8132   -2.5341    0.0611 H   0  0  0  0  0
    4.7514   -3.3994   -1.1158 H   0  0  0  0  0
    2.6700   -4.6071   -0.4870 H   0  0  0  0  0
    1.7002   -3.2669   -1.0303 H   0  0  0  0  0
    2.7258   -3.5034   -4.7110 H   0  0  0  0  0
    1.7564   -2.5809   -3.6018 H   0  0  0  0  0
    4.8160   -2.7661   -3.4744 H   0  0  0  0  0
    3.9184   -1.4529   -4.1422 H   0  0  0  0  0
    3.1048   -6.6672   -1.1957 H   0  0  0  0  0
    4.8395   -8.3798   -1.5112 H   0  0  0  0  0
    6.2871   -6.3505   -4.9821 H   0  0  0  0  0
    4.5759   -4.6327   -4.7399 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 47  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  3  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
Cabastine

>  <PubChem CID>
3915

>  <Formula>
C26H29FN2O2

>  <Molecular Weight>
420.528000

>  <IUPAC Name>
1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)

>  <InChI Key>
ZCGOMHNNNFPNMX-UHFFFAOYSA-N

