
 CCR3 Antagonist

 69 72  0  0  0  0  0  0  0  0999 V2000
    6.0115    2.4563    1.6199 C   0  0  0  0  0
    6.5323    1.0729    1.4472 C   0  0  0  0  0
    7.7693    0.5886    1.8491 C   0  0  0  0  0
    7.8887   -1.0650    1.4187 S   0  0  0  0  0
    6.3164   -1.0253    0.7779 C   0  0  0  0  0
    5.7165    0.1400    0.8172 N   0  0  0  0  0
    5.6968   -2.1190    0.2278 N   0  0  0  0  0
    6.1700   -3.4036    0.1949 C   0  0  0  0  0
    7.2233   -3.8132    0.6717 O   0  0  0  0  0
    5.3137   -4.2432   -0.4942 N   0  0  0  0  0
    5.6223   -5.6565   -0.6818 C   0  0  0  0  0
    5.0668   -6.1582   -2.0193 C   0  0  0  0  0
    5.4648   -7.6106   -2.2702 C   0  0  0  0  0
    5.0805   -8.5225   -1.1100 C   0  0  0  0  0
    5.6132   -8.0009    0.2236 C   0  0  0  0  0
    5.1870   -6.5461    0.5142 C   0  0  0  0  0
    3.6726   -6.4183    0.8449 C   0  0  0  0  0
    3.1801   -7.3147    1.9089 N   0  0  0  0  0
    3.8592   -7.1613    3.2019 C   0  0  0  0  0
    3.5153   -5.8564    3.9118 C   0  0  0  0  0
    2.0101   -5.7321    4.1176 C   0  0  0  0  0
    1.2308   -5.9446    2.8078 C   0  0  0  0  0
    1.7204   -7.2226    2.0890 C   0  0  0  0  0
   -0.2914   -6.0485    3.0546 C   0  0  0  0  0
   -0.9028   -4.8055    3.6605 C   0  0  0  0  0
   -1.3166   -3.7429    2.8437 C   0  0  0  0  0
   -1.8552   -2.5869    3.4110 C   0  0  0  0  0
   -1.9725   -2.4898    4.7915 C   0  0  0  0  0
   -1.5707   -3.5301    5.6191 C   0  0  0  0  0
   -1.0417   -4.6907    5.0533 C   0  0  0  0  0
   -2.4799   -1.3749    5.3348 F   0  0  0  0  0
    8.8305    1.2965    2.5470 C   0  0  0  0  0
    8.6458    2.3881    3.0893 O   0  0  0  0  0
   10.2172    0.6953    2.5712 C   0  0  0  0  0
    5.1304    2.6212    0.9909 H   0  0  0  0  0
    6.7640    3.1988    1.3361 H   0  0  0  0  0
    5.7231    2.6254    2.6621 H   0  0  0  0  0
    4.7915   -1.9119   -0.1551 H   0  0  0  0  0
    4.3693   -3.9325   -0.6655 H   0  0  0  0  0
    6.7173   -5.7276   -0.7486 H   0  0  0  0  0
    5.4509   -5.5345   -2.8366 H   0  0  0  0  0
    3.9756   -6.0581   -2.0497 H   0  0  0  0  0
    4.9962   -7.9682   -3.1945 H   0  0  0  0  0
    6.5498   -7.6636   -2.4258 H   0  0  0  0  0
    3.9899   -8.6210   -1.0642 H   0  0  0  0  0
    5.4792   -9.5273   -1.2915 H   0  0  0  0  0
    5.3015   -8.6739    1.0294 H   0  0  0  0  0
    6.7102   -8.0451    0.2045 H   0  0  0  0  0
    5.7488   -6.2004    1.3911 H   0  0  0  0  0
    3.0989   -6.6381   -0.0617 H   0  0  0  0  0
    3.4543   -5.3738    1.0952 H   0  0  0  0  0
    4.9455   -7.2574    3.1004 H   0  0  0  0  0
    3.5680   -8.0023    3.8436 H   0  0  0  0  0
    4.0179   -5.8253    4.8854 H   0  0  0  0  0
    3.8862   -4.9975    3.3399 H   0  0  0  0  0
    1.6910   -6.4723    4.8625 H   0  0  0  0  0
    1.7967   -4.7422    4.5359 H   0  0  0  0  0
    1.4186   -5.0820    2.1550 H   0  0  0  0  0
    1.4001   -8.1026    2.6635 H   0  0  0  0  0
    1.2192   -7.3195    1.1174 H   0  0  0  0  0
   -0.5120   -6.9088    3.7003 H   0  0  0  0  0
   -0.8039   -6.2574    2.1064 H   0  0  0  0  0
   -1.2236   -3.8113    1.7615 H   0  0  0  0  0
   -2.1803   -1.7614    2.7870 H   0  0  0  0  0
   -1.6672   -3.4314    6.6953 H   0  0  0  0  0
   -0.7236   -5.5004    5.7069 H   0  0  0  0  0
   10.2102   -0.2944    3.0360 H   0  0  0  0  0
   10.8787    1.3360    3.1630 H   0  0  0  0  0
   10.6152    0.6408    1.5541 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 66  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CCR3 Antagonist

>  <PubChem CID>
11329244

>  <Formula>
C26H35FN4O2S

>  <Molecular Weight>
486.650000

>  <IUPAC Name>
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(SC(=N1)NC(=O)NC2CCCCC2CN3CCCC(C3)CC4=CC=C(C=C4)F)C(=O)C

>  <Isomeric SMILES>
CC1=C(SC(=N1)NC(=O)N[C@@H]2CCCC[C@H]2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F)C(=O)C

>  <InChI Std. ID>
InChI=1S/C26H35FN4O2S/c1-17-24(18(2)32)34-26(28-17)30-25(33)29-23-8-4-3-7-21(23)16-31-13-5-6-20(15-31)14-19-9-11-22(27)12-10-19/h9-12,20-21,23H,3-8,13-16H2,1-2H3,(H2,28,29,30,33)/t20-,21-,23+/m0/s1

>  <InChI Key>
NDZYPHLNJZSQJY-QNWVGRARSA-N

