
 CHEMBL2088049

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.3903    1.0090   -0.6408 C   0  0  0  0  0
    1.6964    0.6992    0.0918 C   0  0  0  0  0
    1.8928   -0.7159    0.2071 O   0  0  0  0  0
    0.9330   -1.4312    1.0479 C   0  0  0  0  0
    1.2953   -1.2100    2.5297 C   0  0  0  0  0
    2.5790   -1.9657    2.8615 C   0  0  0  0  0
    2.4598   -3.4261    2.7019 N   0  0  0  0  0
    1.3156   -3.8183    1.8600 C   0  0  0  0  0
    1.1037   -2.9151    0.6450 C   0  0  0  0  0
    3.7201   -4.0287    2.2219 C   0  0  0  0  0
    4.9515   -3.8350    3.1434 C   0  0  0  0  0
    4.7343   -4.4791    4.5273 C   0  0  0  0  0
    5.8970   -4.2772    5.4825 C   0  0  0  0  0
    6.8658   -5.2924    5.5877 C   0  0  0  0  0
    7.9752   -5.1448    6.4220 C   0  0  0  0  0
    8.1336   -3.9837    7.1716 C   0  0  0  0  0
    7.1826   -2.9682    7.0842 C   0  0  0  0  0
    6.0731   -3.1097    6.2435 C   0  0  0  0  0
    4.9513   -1.7983    6.1795 Cl  0  0  0  0  0
    6.1191   -4.4358    2.4622 C   0  0  0  0  0
    7.0221   -4.9159    1.9178 N   0  0  0  0  0
   -0.4582   -0.8946    0.7359 C   0  0  0  0  0
   -0.7234    0.2355   -0.0187 C   0  0  0  0  0
   -2.1178    0.5122   -0.1080 C   0  0  0  0  0
   -2.8688   -0.4121    0.5831 C   0  0  0  0  0
   -1.8965   -1.6003    1.3364 S   0  0  0  0  0
    0.4762    0.7032   -1.6904 H   0  0  0  0  0
    0.1900    2.0851   -0.6135 H   0  0  0  0  0
    2.5396    1.1026   -0.4784 H   0  0  0  0  0
    1.7248    1.1676    1.0809 H   0  0  0  0  0
    0.4927   -1.5481    3.1978 H   0  0  0  0  0
    1.4454   -0.1486    2.7535 H   0  0  0  0  0
    2.8530   -1.7554    3.9003 H   0  0  0  0  0
    3.3828   -1.5602    2.2332 H   0  0  0  0  0
    0.4121   -3.8052    2.4829 H   0  0  0  0  0
    1.4116   -4.8615    1.5332 H   0  0  0  0  0
    1.9592   -3.0340   -0.0334 H   0  0  0  0  0
    0.2385   -3.2832    0.0799 H   0  0  0  0  0
    3.9538   -3.6431    1.2193 H   0  0  0  0  0
    3.5648   -5.1104    2.1008 H   0  0  0  0  0
    5.1535   -2.7640    3.2639 H   0  0  0  0  0
    4.5533   -5.5572    4.4131 H   0  0  0  0  0
    3.8218   -4.0919    4.9965 H   0  0  0  0  0
    6.7727   -6.2073    5.0038 H   0  0  0  0  0
    8.7189   -5.9362    6.4787 H   0  0  0  0  0
    8.9987   -3.8673    7.8194 H   0  0  0  0  0
    7.3150   -2.0634    7.6723 H   0  0  0  0  0
   -2.5511    1.3443   -0.6499 H   0  0  0  0  0
   -3.9448   -0.4466    0.6847 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4 22  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 20 21  3  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2088049

>  <PubChem CID>
60154198

>  <Formula>
C21H23ClN2OS

>  <Molecular Weight>
386.938000

>  <IUPAC Name>
2-[(2-chlorophenyl)methyl]-3-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylpropanenitrile

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COC2(CCN(CC2)CC(CC3=CC=CC=C3Cl)C#N)C4=C1C=CS4

>  <Isomeric SMILES>
C1COC2(CCN(CC2)CC(CC3=CC=CC=C3Cl)C#N)C4=C1C=CS4

>  <InChI Std. ID>
InChI=1S/C21H23ClN2OS/c22-19-4-2-1-3-18(19)13-16(14-23)15-24-9-7-21(8-10-24)20-17(5-11-25-21)6-12-26-20/h1-4,6,12,16H,5,7-11,13,15H2

>  <InChI Key>
AXICZPDGGKLLHF-UHFFFAOYSA-N

