
 CHEMBL82374

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.0144    0.1149   -1.0346 C   0  0  0  0  0
    2.1223    0.5861    0.4080 C   0  0  0  0  0
    2.8603    1.9177    0.5568 C   0  0  0  0  0
    4.3518    1.8178    0.2307 C   0  0  0  0  0
    5.0695    3.1510    0.3838 C   0  0  0  0  0
    4.4740    4.1534    0.7823 O   0  0  0  0  0
    6.4152    3.1847    0.0227 N   0  0  0  0  0
    7.2380    1.9935   -0.1931 C   0  0  0  0  0
    8.2201    2.2040   -1.3412 C   0  0  0  0  0
    9.0731    3.4703   -1.1599 C   0  0  0  0  0
    8.1474    4.6741   -0.9233 C   0  0  0  0  0
    7.1444    4.4382    0.2045 C   0  0  0  0  0
   10.1130    3.3372   -0.0316 C   0  0  0  0  0
   11.0488    2.2666   -0.3381 N   0  0  0  0  0
   12.0156    1.9948    0.5684 C   0  0  0  0  0
   11.9674    2.2964    1.8427 N   0  0  0  0  0
   13.1488    1.9439    2.4898 C   0  0  0  0  0
   14.0932    1.3797    1.6560 C   0  0  0  0  0
   13.4643    1.2215    0.0706 S   0  0  0  0  0
   15.4903    0.9721    1.9540 C   0  0  0  0  0
   16.1123    1.9989    2.8848 C   0  0  0  0  0
   15.7553    1.7269    4.2347 O   0  0  0  0  0
   14.5069    2.0889    4.6634 C   0  0  0  0  0
   13.3105    2.1986    3.9260 C   0  0  0  0  0
   12.1379    2.5485    4.6319 C   0  0  0  0  0
   12.1548    2.7703    6.0046 C   0  0  0  0  0
   13.3280    2.6557    6.7260 C   0  0  0  0  0
   14.4971    2.3110    6.0550 C   0  0  0  0  0
   11.0183    3.0873    6.6382 F   0  0  0  0  0
    1.4042   -0.7923   -1.0889 H   0  0  0  0  0
    2.9956   -0.1210   -1.4563 H   0  0  0  0  0
    1.5424    0.8776   -1.6623 H   0  0  0  0  0
    2.6155   -0.1859    1.0098 H   0  0  0  0  0
    1.1091    0.7038    0.8103 H   0  0  0  0  0
    2.7430    2.2658    1.5909 H   0  0  0  0  0
    2.3869    2.6753   -0.0803 H   0  0  0  0  0
    4.4801    1.4863   -0.8046 H   0  0  0  0  0
    4.8175    1.0923    0.9068 H   0  0  0  0  0
    6.6263    1.1170   -0.4146 H   0  0  0  0  0
    7.7623    1.7831    0.7459 H   0  0  0  0  0
    8.8503    1.3156   -1.4575 H   0  0  0  0  0
    7.6493    2.3025   -2.2743 H   0  0  0  0  0
    9.6180    3.6443   -2.0981 H   0  0  0  0  0
    8.7341    5.5769   -0.7162 H   0  0  0  0  0
    7.5898    4.8665   -1.8486 H   0  0  0  0  0
    7.6488    4.3886    1.1762 H   0  0  0  0  0
    6.4542    5.2875    0.2464 H   0  0  0  0  0
    9.6243    3.1502    0.9309 H   0  0  0  0  0
   10.6644    4.2822    0.0583 H   0  0  0  0  0
   11.3453    2.2185   -1.3072 H   0  0  0  0  0
   15.4918   -0.0248    2.4101 H   0  0  0  0  0
   16.0806    0.9247    1.0315 H   0  0  0  0  0
   17.2024    1.8983    2.8358 H   0  0  0  0  0
   15.8815    3.0385    2.6159 H   0  0  0  0  0
   11.1828    2.6353    4.1181 H   0  0  0  0  0
   13.3275    2.8264    7.7972 H   0  0  0  0  0
   15.4231    2.2131    6.6189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL82374

>  <PubChem CID>
10295464

>  <Formula>
C22H28FN3O2S

>  <Molecular Weight>
417.543000

>  <IUPAC Name>
1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]pentan-1-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC(=O)N1CCC(CC1)CNC2=NC3=C(S2)CCOC4=C3C=C(C=C4)F

>  <Isomeric SMILES>
CCCCC(=O)N1CCC(CC1)CNC2=NC3=C(S2)CCOC4=C3C=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H28FN3O2S/c1-2-3-4-20(27)26-10-7-15(8-11-26)14-24-22-25-21-17-13-16(23)5-6-18(17)28-12-9-19(21)29-22/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,24,25)

>  <InChI Key>
KOGZUICFSKKHFC-UHFFFAOYSA-N

