
 cid_654562

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.2741   -0.2418   -1.0199 C   0  0  0  0  0
    1.7501   -0.0624   -0.8022 C   0  0  0  0  0
    2.3073    1.2260   -0.8138 C   0  0  0  0  0
    3.6734    1.4013   -0.6120 C   0  0  0  0  0
    4.5385    0.3920   -0.3951 N   0  0  0  0  0
    3.9814   -0.8337   -0.3853 C   0  0  0  0  0
    2.6382   -1.1441   -0.5739 C   0  0  0  0  0
    2.4542   -2.5625   -0.4926 C   0  0  0  0  0
    3.6147   -3.2629   -0.2514 C   0  0  0  0  0
    4.9498   -2.2124   -0.1315 S   0  0  0  0  0
    3.6765   -4.7772   -0.1481 C   0  0  0  0  0
    4.7608   -5.2824    0.8533 C   0  0  0  0  0
    6.1091   -5.5730    0.1987 C   0  0  0  0  0
    5.9870   -6.5566   -0.8731 N   0  0  0  0  0
    4.6911   -6.6882   -1.5294 C   0  0  0  0  0
    3.9519   -5.3538   -1.5720 C   0  0  0  0  0
    7.0382   -7.3534   -1.3115 C   0  0  0  0  0
    6.8915   -8.2300   -2.1619 O   0  0  0  0  0
    8.3917   -7.1100   -0.6913 C   0  0  0  0  0
    2.2509   -5.2208    0.3420 C   0  0  0  0  0
    1.1496   -4.5110   -0.4241 C   0  0  0  0  0
    0.0743   -5.1046   -0.8270 N   0  0  0  0  0
    1.2663   -3.1856   -0.6722 O   0  0  0  0  0
    2.0473   -4.9789    1.7509 C   0  0  0  0  0
    1.8849   -4.7860    2.8740 N   0  0  0  0  0
    4.2489    2.7887   -0.6267 C   0  0  0  0  0
   -0.2293    0.7155   -1.1890 H   0  0  0  0  0
   -0.1800   -0.7104   -0.1411 H   0  0  0  0  0
    0.0977   -0.8729   -1.8965 H   0  0  0  0  0
    1.6738    2.0937   -0.9809 H   0  0  0  0  0
    4.4246   -6.2271    1.3044 H   0  0  0  0  0
    4.9003   -4.5818    1.6857 H   0  0  0  0  0
    6.8025   -5.9451    0.9597 H   0  0  0  0  0
    6.5546   -4.6736   -0.2358 H   0  0  0  0  0
    4.1144   -7.4366   -0.9736 H   0  0  0  0  0
    4.8209   -7.0673   -2.5488 H   0  0  0  0  0
    4.5650   -4.6517   -2.1544 H   0  0  0  0  0
    3.0198   -5.4740   -2.1369 H   0  0  0  0  0
    8.4111   -7.5063    0.3270 H   0  0  0  0  0
    8.6338   -6.0440   -0.6920 H   0  0  0  0  0
    9.1562   -7.6247   -1.2814 H   0  0  0  0  0
    2.1462   -6.2985    0.1583 H   0  0  0  0  0
    0.0533   -6.0959   -0.5712 H   0  0  0  0  0
    4.0431    3.2739   -1.5860 H   0  0  0  0  0
    5.3343    2.7624   -0.4855 H   0  0  0  0  0
    3.8142    3.3860    0.1808 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 20 42  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 22 43  1  0  0  0
 24 25  3  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
cid_654562

>  <PubChem CID>
91896777

>  <Formula>
C19H20N4O2S

>  <Molecular Weight>
368.455000

>  <IUPAC Name>
1'-acetyl-2-imino-7,9-dimethylspiro[3H-pyrano[3,4]thieno[1,3-b]pyridine-4,4'-piperidine]-3-carbonitrile

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NC2=C1C3=C(S2)C4(CCN(CC4)C(=O)C)C(C(=N)O3)C#N)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C3=C(S2)C4(CCN(CC4)C(=O)C)C(C(=N)O3)C#N)C

>  <InChI Std. ID>
InChI=1S/C19H20N4O2S/c1-10-8-11(2)22-18-14(10)15-16(26-18)19(13(9-20)17(21)25-15)4-6-23(7-5-19)12(3)24/h8,13,21H,4-7H2,1-3H3

>  <InChI Key>
AGBGCBNXVPXCIQ-UHFFFAOYSA-N

