
 AC1ORKDO

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.9904   -0.8597    2.0574 C   0  0  0  0  0
    4.1422   -0.5183    0.6855 O   0  0  0  0  0
    4.2776    0.8130    0.4098 C   0  0  0  0  0
    3.9877    1.1829   -0.8993 C   0  0  0  0  0
    4.0854    2.5217   -1.3012 C   0  0  0  0  0
    4.5141    3.5330   -0.4247 C   0  0  0  0  0
    4.7971    3.1306    0.8912 C   0  0  0  0  0
    4.6874    1.7929    1.3058 C   0  0  0  0  0
    4.5984    4.8715   -0.8607 N   0  0  0  0  0
    5.3442    5.0555   -2.1337 C   0  0  0  0  0
    5.2009    6.4937   -2.6719 C   0  0  0  0  0
    5.5259    7.4976   -1.6545 N   0  0  0  0  0
    4.7823    7.3261   -0.4042 C   0  0  0  0  0
    4.9314    5.9003    0.1573 C   0  0  0  0  0
    6.3599    8.5943   -1.8080 C   0  0  0  0  0
    6.5172    9.4213   -0.9055 O   0  0  0  0  0
    7.1116    8.7615   -3.1194 C   0  0  0  0  0
    8.5803    7.6873   -3.1090 S   0  0  0  0  0
    9.1344    7.9139   -4.7186 C   0  0  0  0  0
    8.5926    8.6237   -5.6754 N   0  0  0  0  0
    9.4564    8.4182   -6.7176 C   0  0  0  0  0
   10.4901    7.6106   -6.4585 N   0  0  0  0  0
   10.2640    7.3047   -5.1678 N   0  0  0  0  0
    3.7544   -1.9274    2.1121 H   0  0  0  0  0
    3.1580   -0.3101    2.5128 H   0  0  0  0  0
    4.9209   -0.6976    2.6126 H   0  0  0  0  0
    3.6598    0.4307   -1.6118 H   0  0  0  0  0
    3.7868    2.7596   -2.3173 H   0  0  0  0  0
    5.1311    3.8435    1.6385 H   0  0  0  0  0
    4.9430    1.5555    2.3325 H   0  0  0  0  0
    4.9866    4.3860   -2.9232 H   0  0  0  0  0
    6.4066    4.8343   -1.9623 H   0  0  0  0  0
    5.8157    6.6010   -3.5663 H   0  0  0  0  0
    4.1609    6.6764   -2.9703 H   0  0  0  0  0
    5.1044    8.0462    0.3535 H   0  0  0  0  0
    3.7297    7.5328   -0.6284 H   0  0  0  0  0
    5.9659    5.7581    0.4977 H   0  0  0  0  0
    4.2603    5.8180    1.0204 H   0  0  0  0  0
    7.4292    9.8075   -3.2016 H   0  0  0  0  0
    6.4508    8.5611   -3.9677 H   0  0  0  0  0
    9.3255    8.8680   -7.6941 H   0  0  0  0  0
   10.8959    6.6900   -4.6693 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
AC1ORKDO

>  <PubChem CID>
7752415

>  <Formula>
C15H19N5O2S

>  <Molecular Weight>
333.410000

>  <IUPAC Name>
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CSC3=NC=NN3

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CSC3=NC=NN3

>  <InChI Std. ID>
InChI=1S/C15H19N5O2S/c1-22-13-4-2-12(3-5-13)19-6-8-20(9-7-19)14(21)10-23-15-16-11-17-18-15/h2-5,11H,6-10H2,1H3,(H,16,17,18)

>  <InChI Key>
AAWVBUUTUBJGIJ-UHFFFAOYSA-N

