
 BAY 60-6583

 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.6720   -1.0879    2.8089 C   0  0  0  0  0
   -0.5126    0.2644    2.1736 C   0  0  0  0  0
    0.7036   -0.5851    2.4486 C   0  0  0  0  0
    1.4647   -1.2236    1.3215 C   0  0  0  0  0
    2.7393   -0.5966    1.1553 O   0  0  0  0  0
    3.7781   -1.0038    1.9453 C   0  0  0  0  0
    4.9806   -0.3307    1.7218 C   0  0  0  0  0
    6.1225   -0.6302    2.4728 C   0  0  0  0  0
    6.0796   -1.6072    3.4769 C   0  0  0  0  0
    4.8665   -2.2809    3.6916 C   0  0  0  0  0
    3.7293   -1.9867    2.9306 C   0  0  0  0  0
    7.2621   -1.9118    4.3110 C   0  0  0  0  0
    7.9092   -3.1661    4.2278 C   0  0  0  0  0
    8.9678   -3.4424    5.0942 C   0  0  0  0  0
    9.4197   -2.5468    5.9894 N   0  0  0  0  0
    8.8308   -1.3305    6.0534 C   0  0  0  0  0
    7.7531   -0.9715    5.2448 C   0  0  0  0  0
    7.1355    0.3128    5.4067 C   0  0  0  0  0
    6.6356    1.3481    5.5715 N   0  0  0  0  0
    9.5553   -0.2286    7.2556 S   0  0  0  0  0
    8.7355   -0.8871    8.7354 C   0  0  0  0  0
    9.1583   -0.0826    9.9464 C   0  0  0  0  0
   10.1032   -0.3855   10.6676 O   0  0  0  0  0
    8.4014    1.0236   10.2173 N   0  0  0  0  0
    9.6762   -4.6379    5.0691 N   0  0  0  0  0
    7.4943   -4.1621    3.2828 C   0  0  0  0  0
    7.1342   -4.9876    2.5484 N   0  0  0  0  0
   -0.9370   -1.1252    3.8599 H   0  0  0  0  0
   -1.1114   -1.8799    2.2135 H   0  0  0  0  0
   -0.6646    1.1414    2.7932 H   0  0  0  0  0
   -0.8465    0.3871    1.1495 H   0  0  0  0  0
    1.3446   -0.2865    3.2703 H   0  0  0  0  0
    0.9249   -1.0787    0.3784 H   0  0  0  0  0
    1.5544   -2.3090    1.4440 H   0  0  0  0  0
    5.0270    0.4438    0.9589 H   0  0  0  0  0
    7.0374   -0.0781    2.2657 H   0  0  0  0  0
    4.7850   -3.0476    4.4603 H   0  0  0  0  0
    2.8216   -2.5396    3.1476 H   0  0  0  0  0
    9.0043   -1.9354    8.8982 H   0  0  0  0  0
    7.6478   -0.8271    8.6208 H   0  0  0  0  0
    7.8091    1.4497    9.5161 H   0  0  0  0  0
    8.7288    1.6155   10.9713 H   0  0  0  0  0
   10.3755   -4.6189    5.8095 H   0  0  0  0  0
    9.1004   -5.4727    5.1157 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  3  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 26 27  3  0  0  0
M  END

>  <Chemical Name>
BAY 60-6583

>  <PubChem CID>
11717831

>  <Formula>
C19H17N5O2S

>  <Molecular Weight>
379.438000

>  <IUPAC Name>
2-[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylacetamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)C#N

>  <Isomeric SMILES>
C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)C#N

>  <InChI Std. ID>
InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)

>  <InChI Key>
ZTYHZMAZUWOXNC-UHFFFAOYSA-N

