
 CHEMBL513423

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.0080    0.6337    1.1296 C   0  0  0  0  0
   -0.4690    0.9765    1.2934 C   0  0  0  0  0
   -1.2788    0.5495    0.1019 C   0  0  0  0  0
   -1.4564   -0.7966   -0.2315 C   0  0  0  0  0
   -0.8277   -1.9116    0.5820 C   0  0  0  0  0
    0.7027   -1.8788    0.5489 C   0  0  0  0  0
    1.3822   -0.8297    1.4510 C   0  0  0  0  0
    2.9258   -0.9427    1.3346 C   0  0  0  0  0
    3.5474   -2.2212    1.7428 N   0  0  0  0  0
    3.1798   -2.5763    3.1194 C   0  0  0  0  0
    4.0147   -3.7086    3.7153 C   0  0  0  0  0
    5.5093   -3.3641    3.7108 C   0  0  0  0  0
    5.9079   -3.1240    2.2369 C   0  0  0  0  0
    4.9973   -2.1421    1.4780 C   0  0  0  0  0
    7.2834   -2.7583    2.1049 O   0  0  0  0  0
    5.8228   -2.3050    4.7817 C   0  0  0  0  0
    6.0195   -2.6756    6.1342 C   0  0  0  0  0
    6.2300   -1.7158    7.1303 C   0  0  0  0  0
    6.2435   -0.3723    6.7966 C   0  0  0  0  0
    6.0557    0.0313    5.4865 C   0  0  0  0  0
    5.8473   -0.9269    4.4910 C   0  0  0  0  0
    6.4279    0.5482    7.7511 F   0  0  0  0  0
    5.9905   -4.3266    6.6563 Cl  0  0  0  0  0
   -1.3125   -1.9314    1.9261 O   0  0  0  0  0
   -2.1764   -1.1877   -1.3164 N   0  0  0  0  0
   -2.7062   -0.2277   -2.1027 C   0  0  0  0  0
   -2.5705    1.1242   -1.8578 C   0  0  0  0  0
   -1.8523    1.5148   -0.7352 C   0  0  0  0  0
    1.3514    0.8978    0.1208 H   0  0  0  0  0
    1.5645    1.2795    1.8228 H   0  0  0  0  0
   -0.8827    0.5537    2.2155 H   0  0  0  0  0
   -0.5541    2.0646    1.4127 H   0  0  0  0  0
   -1.1434   -2.8638    0.1365 H   0  0  0  0  0
    1.0447   -2.8680    0.8805 H   0  0  0  0  0
    1.0497   -1.7609   -0.4837 H   0  0  0  0  0
    1.0886   -1.0136    2.4916 H   0  0  0  0  0
    3.3722   -0.1319    1.9281 H   0  0  0  0  0
    3.1977   -0.7469    0.2880 H   0  0  0  0  0
    2.1365   -2.9136    3.1313 H   0  0  0  0  0
    3.2316   -1.7010    3.7772 H   0  0  0  0  0
    3.6574   -3.9247    4.7287 H   0  0  0  0  0
    3.8495   -4.6240    3.1306 H   0  0  0  0  0
    6.0784   -4.2585    3.9953 H   0  0  0  0  0
    5.8153   -4.0897    1.7209 H   0  0  0  0  0
    5.3778   -1.1244    1.6147 H   0  0  0  0  0
    5.1477   -2.3222    0.4040 H   0  0  0  0  0
    7.4919   -2.0824    2.7710 H   0  0  0  0  0
    6.3721   -2.0037    8.1671 H   0  0  0  0  0
    6.0565    1.0906    5.2451 H   0  0  0  0  0
    5.6740   -0.5479    3.4926 H   0  0  0  0  0
   -2.2735   -1.7848    1.8644 H   0  0  0  0  0
   -3.2554   -0.5881   -2.9676 H   0  0  0  0  0
   -3.0085    1.8566   -2.5257 H   0  0  0  0  0
   -1.7286    2.5746   -0.5252 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL513423

>  <PubChem CID>
11188910

>  <Formula>
C22H26ClFN2O2

>  <Molecular Weight>
404.910000

>  <IUPAC Name>
(7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2=C(C(CC1CN3CCC(C(C3)O)C4=C(C=C(C=C4)F)Cl)O)N=CC=C2

>  <Isomeric SMILES>
C1CC2=C([C@H](C[C@@H]1CN3CC[C@@H]([C@H](C3)O)C4=C(C=C(C=C4)F)Cl)O)N=CC=C2

>  <InChI Std. ID>
InChI=1S/C22H26ClFN2O2/c23-19-11-16(24)5-6-17(19)18-7-9-26(13-21(18)28)12-14-3-4-15-2-1-8-25-22(15)20(27)10-14/h1-2,5-6,8,11,14,18,20-21,27-28H,3-4,7,9-10,12-13H2/t14-,18-,20+,21+/m1/s1

>  <InChI Key>
ADMTUTZDAMUJSX-PZQWHJIPSA-N

