
 SR-01000201826

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.1147    1.0088   -0.4410 C   0  0  0  0  0
   -0.0919    1.3880   -1.3386 C   0  0  0  0  0
   -0.4099    0.3145   -2.2989 N   0  0  0  0  0
   -0.4708   -1.0402   -1.7063 C   0  0  0  0  0
    0.7589   -1.3199   -0.8157 C   0  0  0  0  0
    1.0220   -0.3063    0.2350 N   0  0  0  0  0
   -0.0135   -0.2728    1.2801 C   0  0  0  0  0
   -0.0397   -1.5590    2.0595 C   0  0  0  0  0
   -1.1401   -2.3933    2.1563 C   0  0  0  0  0
   -0.8481   -3.7726    3.1234 S   0  0  0  0  0
    0.7563   -3.2778    3.4380 C   0  0  0  0  0
    1.0596   -2.0859    2.8188 C   0  0  0  0  0
   -1.4949    0.5748   -3.1586 C   0  0  0  0  0
   -1.6015    1.7931   -3.8338 C   0  0  0  0  0
   -2.6715    2.0280   -4.6995 C   0  0  0  0  0
   -3.6151    1.0342   -4.8965 C   0  0  0  0  0
   -3.4418   -0.1533   -4.2161 C   0  0  0  0  0
   -2.4175   -0.3936   -3.3670 N   0  0  0  0  0
    2.0198    1.0013   -1.0639 H   0  0  0  0  0
    1.2800    1.8002    0.3010 H   0  0  0  0  0
    0.1825    2.3121   -1.8585 H   0  0  0  0  0
   -0.9668    1.6064   -0.7138 H   0  0  0  0  0
   -1.3849   -1.1610   -1.1104 H   0  0  0  0  0
   -0.4797   -1.7988   -2.4998 H   0  0  0  0  0
    0.6748   -2.3223   -0.3812 H   0  0  0  0  0
    1.6480   -1.3669   -1.4596 H   0  0  0  0  0
   -1.0105   -0.0572    0.8796 H   0  0  0  0  0
    0.2180    0.5302    1.9928 H   0  0  0  0  0
   -2.1112   -2.2610    1.6979 H   0  0  0  0  0
    1.4009   -3.8841    4.0587 H   0  0  0  0  0
    2.0300   -1.6091    2.8895 H   0  0  0  0  0
   -0.8469    2.5626   -3.7224 H   0  0  0  0  0
   -2.7518    2.9755   -5.2236 H   0  0  0  0  0
   -4.4534    1.1750   -5.5685 H   0  0  0  0  0
   -4.1398   -0.9764   -4.3379 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
M  END

>  <Chemical Name>
SR-01000201826

>  <PubChem CID>
763728

>  <Formula>
C14H17N3S

>  <Molecular Weight>
259.371000

>  <IUPAC Name>
1-pyridin-2-yl-4-(thiophen-3-ylmethyl)piperazine

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CSC=C2)C3=CC=CC=N3

>  <Isomeric SMILES>
C1CN(CCN1CC2=CSC=C2)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C14H17N3S/c1-2-5-15-14(3-1)17-8-6-16(7-9-17)11-13-4-10-18-12-13/h1-5,10,12H,6-9,11H2

>  <InChI Key>
JJZAYFRBTJFRPC-UHFFFAOYSA-N

