
 AC1OIWKI

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.6275   -3.3054    2.4019 C   0  0  0  0  0
   -0.4585   -4.2754    2.0604 C   0  0  0  0  0
   -1.6034   -4.3827    2.7539 C   0  0  0  0  0
   -2.6113   -5.3378    2.3787 C   0  0  0  0  0
   -2.4134   -6.1331    1.3217 C   0  0  0  0  0
   -1.2477   -6.0662    0.5711 N   0  0  0  0  0
   -0.2438   -5.1798    0.8783 C   0  0  0  0  0
    0.8443   -5.1019    0.1911 N   0  0  0  0  0
    0.9851   -5.9759   -0.8374 C   0  0  0  0  0
    0.0973   -6.8118   -1.2266 N   0  0  0  0  0
   -1.0769   -6.8844   -0.5378 C   0  0  0  0  0
   -1.9599   -7.6578   -0.9099 O   0  0  0  0  0
    2.5123   -5.9423   -1.6999 S   0  0  0  0  0
    3.5883   -6.3736   -0.3032 C   0  0  0  0  0
    3.2023   -7.7366    0.2575 C   0  0  0  0  0
    2.3780   -7.7987    1.1763 O   0  0  0  0  0
    3.7685   -8.8877   -0.3044 N   0  0  0  0  0
    3.4320  -10.1436    0.3663 C   0  0  0  0  0
    3.6908  -11.3791   -0.4863 C   0  0  0  0  0
    5.1147  -11.4040   -1.0554 C   0  0  0  0  0
    5.2954  -10.1206   -1.8788 C   0  0  0  0  0
    5.0116   -8.8487   -1.0788 C   0  0  0  0  0
    6.2243  -11.5462    0.0108 C   0  0  0  0  0
    6.1563  -12.8285    0.8061 C   0  0  0  0  0
    6.7124  -14.0117    0.3030 C   0  0  0  0  0
    6.6411  -15.1961    1.0398 C   0  0  0  0  0
    6.0050  -15.2123    2.2798 C   0  0  0  0  0
    5.4461  -14.0428    2.7886 C   0  0  0  0  0
    5.5273  -12.8562    2.0592 C   0  0  0  0  0
    0.3716   -2.7014    3.2791 H   0  0  0  0  0
    0.8053   -2.6179    1.5684 H   0  0  0  0  0
    1.5599   -3.8340    2.6254 H   0  0  0  0  0
   -1.8023   -3.7544    3.6172 H   0  0  0  0  0
   -3.5233   -5.3961    2.9639 H   0  0  0  0  0
   -3.1601   -6.8616    1.0155 H   0  0  0  0  0
    3.4840   -5.6305    0.4954 H   0  0  0  0  0
    4.6366   -6.3340   -0.6036 H   0  0  0  0  0
    2.3740  -10.1322    0.6534 H   0  0  0  0  0
    4.0102  -10.1778    1.2960 H   0  0  0  0  0
    3.4782  -12.2847    0.0909 H   0  0  0  0  0
    2.9799  -11.3816   -1.3238 H   0  0  0  0  0
    5.1896  -12.2589   -1.7410 H   0  0  0  0  0
    6.3064  -10.0730   -2.3003 H   0  0  0  0  0
    4.6056  -10.1545   -2.7328 H   0  0  0  0  0
    5.8254   -8.6484   -0.3722 H   0  0  0  0  0
    4.9828   -8.0117   -1.7818 H   0  0  0  0  0
    6.2236  -10.6974    0.7043 H   0  0  0  0  0
    7.2039  -11.5052   -0.4852 H   0  0  0  0  0
    7.2099  -14.0183   -0.6641 H   0  0  0  0  0
    7.0814  -16.1082    0.6456 H   0  0  0  0  0
    5.9452  -16.1355    2.8500 H   0  0  0  0  0
    4.9464  -14.0529    3.7537 H   0  0  0  0  0
    5.0890  -11.9536    2.4774 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
AC1OIWKI

>  <PubChem CID>
7259272

>  <Formula>
C22H24N4O2S

>  <Molecular Weight>
408.520000

>  <IUPAC Name>
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CN2C1=NC(=NC2=O)SCC(=O)N3CCC(CC3)CC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=CN2C1=NC(=NC2=O)SCC(=O)N3CCC(CC3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H24N4O2S/c1-16-6-5-11-26-20(16)23-21(24-22(26)28)29-15-19(27)25-12-9-18(10-13-25)14-17-7-3-2-4-8-17/h2-8,11,18H,9-10,12-15H2,1H3

>  <InChI Key>
AABACIJMINAVTN-UHFFFAOYSA-N

