
 SMR000094562

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3400   -2.1831   -8.1938 C   0  0  0  0  0
    4.5621   -2.1753   -7.3238 C   0  0  0  0  0
    4.8297   -3.2337   -6.4506 C   0  0  0  0  0
    5.9690   -3.2120   -5.6385 C   0  0  0  0  0
    6.8638   -2.1316   -5.6781 C   0  0  0  0  0
    6.5849   -1.0723   -6.5533 C   0  0  0  0  0
    5.4467   -1.0918   -7.3672 C   0  0  0  0  0
    8.0656   -2.0958   -4.8492 C   0  0  0  0  0
    8.9961   -1.1622   -4.7544 N   0  0  0  0  0
    9.9197   -1.6776   -3.8600 C   0  0  0  0  0
    9.4959   -2.9284   -3.4515 C   0  0  0  0  0
    8.3061   -3.1936   -4.0692 O   0  0  0  0  0
   10.0133   -3.9783   -2.5559 C   0  0  0  0  0
   11.1712   -0.9174   -3.5601 C   0  0  0  0  0
   11.6948   -1.0470   -1.8136 S   0  0  0  0  0
   13.1071    0.0988   -1.8286 C   0  0  0  0  0
   14.1665   -0.2944   -2.8444 C   0  0  0  0  0
   14.1027    0.1535   -3.9942 O   0  0  0  0  0
   15.2067   -1.1215   -2.4463 N   0  0  0  0  0
   15.1271   -2.0942   -1.3495 C   0  0  0  0  0
   14.8300   -3.5116   -1.8858 C   0  0  0  0  0
   15.7639   -3.8950   -2.9812 N   0  0  0  0  0
   15.9124   -2.8748   -4.0448 C   0  0  0  0  0
   16.2163   -1.4917   -3.4367 C   0  0  0  0  0
   15.5691   -5.2245   -3.4059 C   0  0  0  0  0
   16.1887   -5.7327   -4.5520 C   0  0  0  0  0
   15.9872   -7.0613   -4.9368 C   0  0  0  0  0
   15.1898   -7.8799   -4.1589 C   0  0  0  0  0
   14.6286   -7.3291   -3.0260 C   0  0  0  0  0
   14.8007   -6.0412   -2.6471 N   0  0  0  0  0
    2.7935   -3.1282   -8.1096 H   0  0  0  0  0
    3.6218   -2.0546   -9.2437 H   0  0  0  0  0
    2.6641   -1.3739   -7.9000 H   0  0  0  0  0
    4.1566   -4.0864   -6.3939 H   0  0  0  0  0
    6.1518   -4.0528   -4.9727 H   0  0  0  0  0
    7.2621   -0.2202   -6.6070 H   0  0  0  0  0
    5.2574   -0.2555   -8.0361 H   0  0  0  0  0
    9.6577   -4.9657   -2.8649 H   0  0  0  0  0
    9.6748   -3.8021   -1.5297 H   0  0  0  0  0
   11.1067   -4.0046   -2.5639 H   0  0  0  0  0
   11.0149    0.1401   -3.7940 H   0  0  0  0  0
   11.9626   -1.3070   -4.2068 H   0  0  0  0  0
   13.5436    0.1653   -0.8277 H   0  0  0  0  0
   12.7499    1.1055   -2.0710 H   0  0  0  0  0
   14.3740   -1.8138   -0.6110 H   0  0  0  0  0
   16.1001   -2.0870   -0.8430 H   0  0  0  0  0
   14.9168   -4.2024   -1.0376 H   0  0  0  0  0
   13.7988   -3.5437   -2.2602 H   0  0  0  0  0
   16.7481   -3.1089   -4.7108 H   0  0  0  0  0
   14.9931   -2.8244   -4.6403 H   0  0  0  0  0
   17.1857   -1.5132   -2.9225 H   0  0  0  0  0
   16.2855   -0.7389   -4.2291 H   0  0  0  0  0
   16.8469   -5.1261   -5.1602 H   0  0  0  0  0
   16.4631   -7.4468   -5.8336 H   0  0  0  0  0
   15.0177   -8.9176   -4.4199 H   0  0  0  0  0
   14.0053   -7.9230   -2.3640 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
SMR000094562

>  <PubChem CID>
5307495

>  <Formula>
C23H26N4O2S

>  <Molecular Weight>
422.547000

>  <IUPAC Name>
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)N3CCN(CC3)C4=CC=CC=N4

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)N3CCN(CC3)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C23H26N4O2S/c1-17-6-8-19(9-7-17)23-25-20(18(2)29-23)15-30-16-22(28)27-13-11-26(12-14-27)21-5-3-4-10-24-21/h3-10H,11-16H2,1-2H3

>  <InChI Key>
AFIGTSAWIUKCJI-UHFFFAOYSA-N

