
 VU10007

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.3877   -1.8133   -1.1880 C   0  0  0  0  0
    2.5397   -1.6381   -0.2384 C   0  0  0  0  0
    3.0992   -2.7817    0.3580 C   0  0  0  0  0
    4.1660   -2.6628    1.2403 C   0  0  0  0  0
    4.7265   -1.4905    1.5828 N   0  0  0  0  0
    4.1743   -0.4055    1.0042 C   0  0  0  0  0
    3.1079   -0.3790    0.1083 C   0  0  0  0  0
    2.8239    0.9873   -0.2639 C   0  0  0  0  0
    3.6649    1.9113    0.3367 C   0  0  0  0  0
    4.7930    1.1356    1.3620 S   0  0  0  0  0
    3.6673    3.3616    0.1686 C   0  0  0  0  0
    3.0166    3.9336   -0.7066 O   0  0  0  0  0
    4.4327    4.0726    1.0691 N   0  0  0  0  0
    4.5477    5.5192    1.0491 C   0  0  0  0  0
    3.2244    6.1998    1.4210 C   0  0  0  0  0
    5.7000    5.9409    1.9478 C   0  0  0  0  0
    5.5458    6.1029    3.3347 C   0  0  0  0  0
    6.6257    6.4821    4.1352 C   0  0  0  0  0
    7.8792    6.6877    3.5653 C   0  0  0  0  0
    8.0563    6.5067    2.1959 C   0  0  0  0  0
    6.9764    6.1319    1.3932 C   0  0  0  0  0
    1.8310    1.3623   -1.1030 N   0  0  0  0  0
    4.7450   -3.8971    1.8698 C   0  0  0  0  0
    0.4950   -1.3194   -0.7919 H   0  0  0  0  0
    1.1436   -2.8703   -1.3396 H   0  0  0  0  0
    1.6380   -1.3934   -2.1670 H   0  0  0  0  0
    2.6995   -3.7673    0.1314 H   0  0  0  0  0
    4.9664    3.5551    1.7563 H   0  0  0  0  0
    4.7798    5.8144    0.0172 H   0  0  0  0  0
    2.8182    5.8157    2.3633 H   0  0  0  0  0
    2.4619    6.0248    0.6551 H   0  0  0  0  0
    3.3505    7.2838    1.5164 H   0  0  0  0  0
    4.5826    5.9372    3.8111 H   0  0  0  0  0
    6.4869    6.6156    5.2052 H   0  0  0  0  0
    8.7183    6.9833    4.1891 H   0  0  0  0  0
    9.0367    6.6571    1.7514 H   0  0  0  0  0
    7.1378    5.9898    0.3261 H   0  0  0  0  0
    1.2454    0.7226   -1.6237 H   0  0  0  0  0
    1.7415    2.3391   -1.3972 H   0  0  0  0  0
    3.9888   -4.3981    2.4821 H   0  0  0  0  0
    5.5937   -3.6453    2.5141 H   0  0  0  0  0
    5.0983   -4.5867    1.0967 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 23  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 22  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
VU10007

>  <PubChem CID>
690842

>  <Formula>
C18H19N3OS

>  <Molecular Weight>
325.430000

>  <IUPAC Name>
3-amino-4,6-dimethyl-N-[(1S)-1-phenylethyl]thieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NC(C)C3=CC=CC=C3)N)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)N[C@@H](C)C3=CC=CC=C3)N)C

>  <InChI Std. ID>
InChI=1S/C18H19N3OS/c1-10-9-11(2)20-18-14(10)15(19)16(23-18)17(22)21-12(3)13-7-5-4-6-8-13/h4-9,12H,19H2,1-3H3,(H,21,22)/t12-/m0/s1

>  <InChI Key>
MCAYWJFTDPUQKE-LBPRGKRZSA-N

