
 CHEMBL474893

 60 64  0  0  0  0  0  0  0  0999 V2000
    7.8147   -2.0936    4.6295 C   0  0  0  0  0
    7.8246   -2.3857    3.1493 C   0  0  0  0  0
    9.0189   -2.8767    2.5878 C   0  0  0  0  0
    9.1152   -3.1408    1.2256 C   0  0  0  0  0
    8.0087   -2.9466    0.4087 C   0  0  0  0  0
    6.7937   -2.4967    0.9538 C   0  0  0  0  0
    6.6966   -2.1377    2.3210 C   0  0  0  0  0
    5.4938   -1.4710    2.8657 C   0  0  0  0  0
    4.2547   -2.1208    2.9547 C   0  0  0  0  0
    3.1242   -1.4465    3.4343 C   0  0  0  0  0
    3.2083   -0.1085    3.8471 C   0  0  0  0  0
    4.4470    0.5404    3.7760 C   0  0  0  0  0
    5.5690   -0.1302    3.2838 C   0  0  0  0  0
    2.0010    0.6387    4.3561 C   0  0  0  0  0
    2.1309    1.0040    5.6628 F   0  0  0  0  0
    1.7685    1.7931    3.6707 F   0  0  0  0  0
    0.8430   -0.0759    4.2848 F   0  0  0  0  0
    5.6470   -2.3457    0.0256 C   0  0  0  0  0
    5.1353   -1.2357   -0.1162 O   0  0  0  0  0
    5.2081   -3.3849   -0.7689 N   0  0  0  0  0
    5.5651   -4.7441   -0.8536 C   0  0  0  0  0
    5.3155   -5.3745   -2.0808 C   0  0  0  0  0
    5.7815   -6.6654   -2.2845 C   0  0  0  0  0
    6.4669   -7.3482   -1.2822 C   0  0  0  0  0
    7.0177   -8.6441   -1.7904 C   0  0  0  0  0
    6.2058   -8.8611   -3.0940 C   0  0  0  0  0
    5.7545   -7.4507   -3.5583 C   0  0  0  0  0
    6.9197   -9.5436   -4.1778 N   0  0  0  0  0
    7.3147  -10.9165   -3.8413 C   0  0  0  0  0
    8.0780  -11.5375   -4.9827 C   0  0  0  0  0
    9.3784  -11.3914   -5.1703 N   0  0  0  0  0
    9.7585  -12.0561   -6.3212 C   0  0  0  0  0
    8.7473  -12.6997   -6.9995 C   0  0  0  0  0
    7.2636  -12.4772   -6.1728 S   0  0  0  0  0
    6.6449   -6.7759   -0.0353 C   0  0  0  0  0
    6.1718   -5.4745    0.1805 C   0  0  0  0  0
    8.0383   -1.0375    4.8079 H   0  0  0  0  0
    8.5667   -2.6960    5.1512 H   0  0  0  0  0
    6.8500   -2.3468    5.0801 H   0  0  0  0  0
    9.8914   -3.0415    3.2173 H   0  0  0  0  0
   10.0488   -3.5032    0.8028 H   0  0  0  0  0
    8.0879   -3.1583   -0.6557 H   0  0  0  0  0
    4.1529   -3.1536    2.6284 H   0  0  0  0  0
    2.1704   -1.9710    3.4688 H   0  0  0  0  0
    4.5416    1.5799    4.0864 H   0  0  0  0  0
    6.5121    0.4090    3.2100 H   0  0  0  0  0
    4.5828   -3.0379   -1.4874 H   0  0  0  0  0
    4.8336   -4.8451   -2.8975 H   0  0  0  0  0
    8.0884   -8.5263   -1.9938 H   0  0  0  0  0
    6.8662   -9.4669   -1.0852 H   0  0  0  0  0
    5.2988   -9.4323   -2.8469 H   0  0  0  0  0
    6.4577   -7.0060   -4.2718 H   0  0  0  0  0
    4.7545   -7.4838   -4.0024 H   0  0  0  0  0
    7.7693   -9.0260   -4.4153 H   0  0  0  0  0
    6.4318  -11.5201   -3.6028 H   0  0  0  0  0
    7.9681  -10.9245   -2.9602 H   0  0  0  0  0
   10.7981  -12.0370   -6.6255 H   0  0  0  0  0
    8.8069  -13.2711   -7.9144 H   0  0  0  0  0
    7.1652   -7.3070    0.7564 H   0  0  0  0  0
    6.3019   -5.0510    1.1713 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 29 56  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 57  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 35 36  2  0  0  0
 35 59  1  0  0  0
 36 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL474893

>  <PubChem CID>
44591268

>  <Formula>
C28H24F3N3OS

>  <Molecular Weight>
507.575000

>  <IUPAC Name>
3-methyl-N-[(2S)-2-(1,3-thiazol-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=CC(=C1C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC4=C(CC(C4)NCC5=NC=CS5)C=C3

>  <Isomeric SMILES>
CC1=CC=CC(=C1C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC4=C(C[C@@H](C4)NCC5=NC=CS5)C=C3

>  <InChI Std. ID>
InChI=1S/C28H24F3N3OS/c1-17-3-2-4-24(26(17)18-5-8-21(9-6-18)28(29,30)31)27(35)34-22-10-7-19-13-23(15-20(19)14-22)33-16-25-32-11-12-36-25/h2-12,14,23,33H,13,15-16H2,1H3,(H,34,35)/t23-/m0/s1

>  <InChI Key>
BDOBNHGYFGVFDD-QHCPKHFHSA-N

