
 CHEMBL2204353

 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.5613   -1.4527   -0.3743 C   0  0  0  0  0
   -1.8236   -0.8196    0.2138 C   0  0  0  0  0
   -1.8120    0.5993    0.0091 O   0  0  0  0  0
   -0.7832    1.3458    0.7317 C   0  0  0  0  0
   -1.2528    1.5725    2.1836 C   0  0  0  0  0
   -2.3266    2.6628    2.2206 C   0  0  0  0  0
   -1.8371    3.9786    1.7641 N   0  0  0  0  0
   -0.6405    3.8772    0.9117 C   0  0  0  0  0
   -0.6702    2.6823   -0.0368 C   0  0  0  0  0
   -2.9060    4.7483    1.0977 C   0  0  0  0  0
   -4.0921    5.1652    1.9956 C   0  0  0  0  0
   -3.6612    6.0757    3.1589 C   0  0  0  0  0
   -4.8048    6.4934    4.0657 C   0  0  0  0  0
   -5.4632    7.7107    3.8076 C   0  0  0  0  0
   -6.5461    8.1257    4.5840 C   0  0  0  0  0
   -6.9850    7.3385    5.6431 C   0  0  0  0  0
   -6.3405    6.1340    5.9218 C   0  0  0  0  0
   -5.2618    5.7090    5.1371 C   0  0  0  0  0
   -4.5278    4.1992    5.5453 Cl  0  0  0  0  0
   -5.1297    5.8285    1.1017 C   0  0  0  0  0
   -6.2367    5.3411    0.8887 O   0  0  0  0  0
   -4.7780    6.9968    0.4910 N   0  0  0  0  0
    0.5142    0.5448    0.6690 C   0  0  0  0  0
    0.6335   -0.7430    0.1678 C   0  0  0  0  0
    1.9725   -1.2284    0.2345 C   0  0  0  0  0
    2.8081   -0.2968    0.7923 C   0  0  0  0  0
    2.0214    1.1352    1.2349 S   0  0  0  0  0
    4.0885   -0.5033    0.9639 F   0  0  0  0  0
   -0.5646   -1.3378   -1.4650 H   0  0  0  0  0
   -0.5283   -2.5217   -0.1410 H   0  0  0  0  0
   -2.7062   -1.2199   -0.2956 H   0  0  0  0  0
   -1.9309   -1.0484    1.2794 H   0  0  0  0  0
   -0.4219    1.8691    2.8364 H   0  0  0  0  0
   -1.6681    0.6564    2.6167 H   0  0  0  0  0
   -2.6906    2.7673    3.2487 H   0  0  0  0  0
   -3.1774    2.3217    1.6160 H   0  0  0  0  0
    0.2380    3.8062    1.5648 H   0  0  0  0  0
   -0.4855    4.7999    0.3389 H   0  0  0  0  0
   -1.5143    2.8012   -0.7297 H   0  0  0  0  0
    0.2244    2.7065   -0.6717 H   0  0  0  0  0
   -3.2839    4.1934    0.2271 H   0  0  0  0  0
   -2.4618    5.6677    0.6941 H   0  0  0  0  0
   -4.5726    4.2624    2.4033 H   0  0  0  0  0
   -3.1718    6.9795    2.7729 H   0  0  0  0  0
   -2.8884    5.5845    3.7634 H   0  0  0  0  0
   -5.1446    8.3454    2.9836 H   0  0  0  0  0
   -7.0511    9.0617    4.3557 H   0  0  0  0  0
   -7.8297    7.6587    6.2473 H   0  0  0  0  0
   -6.6893    5.5244    6.7520 H   0  0  0  0  0
   -3.8931    7.4653    0.6248 H   0  0  0  0  0
   -5.4733    7.4317   -0.1043 H   0  0  0  0  0
    2.3071   -2.1999   -0.1056 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  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  1  0  0  0
  4 23  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204353

>  <PubChem CID>
52951675

>  <Formula>
C21H24ClFN2O2S

>  <Molecular Weight>
422.943000

>  <IUPAC Name>
(2S)-2-[(2-chlorophenyl)methyl]-3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COC2(CCN(CC2)CC(CC3=CC=CC=C3Cl)C(=O)N)C4=C1C=C(S4)F

>  <Isomeric SMILES>
C1COC2(CCN(CC2)C[C@H](CC3=CC=CC=C3Cl)C(=O)N)C4=C1C=C(S4)F

>  <InChI Std. ID>
InChI=1S/C21H24ClFN2O2S/c22-17-4-2-1-3-14(17)11-16(20(24)26)13-25-8-6-21(7-9-25)19-15(5-10-27-21)12-18(23)28-19/h1-4,12,16H,5-11,13H2,(H2,24,26)/t16-/m0/s1

>  <InChI Key>
AOKFEEKZCZTORV-INIZCTEOSA-N

