
 SMR000147498

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.2354    2.0518   -2.4596 C   0  0  0  0  0
    2.4748    2.3209   -1.1721 C   0  0  0  0  0
    2.9755    1.5609   -0.0184 N   0  0  0  0  0
    2.4109    0.2244    0.1885 C   0  0  0  0  0
    3.1801   -0.8817   -0.5205 C   0  0  0  0  0
    4.1010    1.9043    0.7639 C   0  0  0  0  0
    4.5882    1.0727    1.5357 O   0  0  0  0  0
    4.7236    3.2136    0.6250 C   0  0  0  0  0
    6.0744    3.4978    0.4923 C   0  0  0  0  0
    6.3521    4.9100    0.3402 C   0  0  0  0  0
    5.1686    5.6228    0.5123 C   0  0  0  0  0
    3.8322    4.6453    0.8910 S   0  0  0  0  0
    4.9924    6.9544    0.4357 N   0  0  0  0  0
    6.0944    7.6659    0.1410 C   0  0  0  0  0
    7.3474    7.0932   -0.0189 C   0  0  0  0  0
    7.5120    5.6980    0.0866 C   0  0  0  0  0
    8.8489    5.1122   -0.0747 C   0  0  0  0  0
    9.1420    4.2220   -1.1208 C   0  0  0  0  0
   10.4265    3.6890   -1.2743 C   0  0  0  0  0
   11.4403    4.0594   -0.3955 C   0  0  0  0  0
   11.1803    4.9536    0.6385 C   0  0  0  0  0
    9.8921    5.4735    0.7973 C   0  0  0  0  0
   13.0214    3.4116   -0.5883 Cl  0  0  0  0  0
    5.8325    9.1113    0.0127 C   0  0  0  0  0
    4.7445    9.8241    0.4943 C   0  0  0  0  0
    4.7857   11.2076    0.1587 C   0  0  0  0  0
    5.9029   11.5201   -0.5792 C   0  0  0  0  0
    6.8902   10.1543   -0.8547 S   0  0  0  0  0
    7.0158    2.5192    0.4781 N   0  0  0  0  0
    2.9002    2.7415   -3.2415 H   0  0  0  0  0
    3.0543    1.0377   -2.8239 H   0  0  0  0  0
    4.3134    2.1807   -2.3265 H   0  0  0  0  0
    1.4122    2.0893   -1.3081 H   0  0  0  0  0
    2.5145    3.3891   -0.9730 H   0  0  0  0  0
    1.3639    0.2243   -0.1339 H   0  0  0  0  0
    2.4046    0.0142    1.2646 H   0  0  0  0  0
    3.1407   -0.7679   -1.6061 H   0  0  0  0  0
    2.7464   -1.8564   -0.2753 H   0  0  0  0  0
    4.2336   -0.8950   -0.2253 H   0  0  0  0  0
    8.2144    7.7119   -0.2326 H   0  0  0  0  0
    8.3618    3.9262   -1.8206 H   0  0  0  0  0
   10.6253    2.9898   -2.0828 H   0  0  0  0  0
   11.9706    5.2518    1.3219 H   0  0  0  0  0
    9.7067    6.1705    1.6138 H   0  0  0  0  0
    3.9461    9.3596    1.0625 H   0  0  0  0  0
    4.0299   11.9310    0.4387 H   0  0  0  0  0
    6.1862   12.4859   -0.9746 H   0  0  0  0  0
    7.9834    2.7431    0.7002 H   0  0  0  0  0
    6.7645    1.5995    0.8518 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  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  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 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
SMR000147498

>  <PubChem CID>
1415522

>  <Formula>
C22H20ClN3OS2

>  <Molecular Weight>
441.992000

>  <IUPAC Name>
3-amino-4-(4-chlorophenyl)-N,N-diethyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)C(=O)C1=C(C2=C(S1)N=C(C=C2C3=CC=C(C=C3)Cl)C4=CC=CS4)N

>  <Isomeric SMILES>
CCN(CC)C(=O)C1=C(C2=C(S1)N=C(C=C2C3=CC=C(C=C3)Cl)C4=CC=CS4)N

>  <InChI Std. ID>
InChI=1S/C22H20ClN3OS2/c1-3-26(4-2)22(27)20-19(24)18-15(13-7-9-14(23)10-8-13)12-16(25-21(18)29-20)17-6-5-11-28-17/h5-12H,3-4,24H2,1-2H3

>  <InChI Key>
KGKFCPHSLHZTNV-UHFFFAOYSA-N

