
 BDBM195751

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.1911    0.7498    2.2359 C   0  0  0  0  0
    2.5672    1.3583    2.0477 C   0  0  0  0  0
    2.9004    1.2741    0.6595 O   0  0  0  0  0
    4.2547    1.6378    0.4810 N   0  0  0  0  0
    4.5648    2.9776    0.4518 C   0  0  0  0  0
    3.7803    3.9026    0.6483 O   0  0  0  0  0
    5.9844    3.2554    0.1418 C   0  0  0  0  0
    6.7517    2.2178   -0.2423 C   0  0  0  0  0
    8.1629    2.4594   -0.7279 C   0  0  0  0  0
    8.3455    3.9256   -1.1187 C   0  0  0  0  0
    7.8838    4.7713   -0.0172 N   0  0  0  0  0
    6.4451    4.6809    0.2527 C   0  0  0  0  0
    8.6366    5.7329    0.6646 C   0  0  0  0  0
    8.0662    6.5822    1.3496 O   0  0  0  0  0
   10.0894    5.7533    0.5357 C   0  0  0  0  0
   10.8916    6.8819    0.4784 C   0  0  0  0  0
   12.2791    6.5746    0.3018 C   0  0  0  0  0
   12.4793    5.1998    0.3108 C   0  0  0  0  0
   11.0527    4.3389    0.6467 S   0  0  0  0  0
   13.6462    4.5521    0.1128 N   0  0  0  0  0
   14.6944    5.3723   -0.1015 C   0  0  0  0  0
   14.6458    6.7561   -0.0964 C   0  0  0  0  0
   13.4191    7.3825    0.1168 C   0  0  0  0  0
    6.3401    0.9106   -0.2764 N   0  0  0  0  0
    5.1155    0.6398    0.0705 C   0  0  0  0  0
    4.6375   -0.6483    0.0598 N   0  0  0  0  0
    5.4940   -1.7813    0.3813 C   0  0  0  0  0
    5.4512   -2.0187    1.8934 C   0  0  0  0  0
    5.0914   -3.0409   -0.3744 C   0  0  0  0  0
    6.0442   -4.0641   -0.5318 C   0  0  0  0  0
    5.7375   -5.2390   -1.2234 C   0  0  0  0  0
    4.4652   -5.4246   -1.7766 C   0  0  0  0  0
    3.5053   -4.4162   -1.6096 C   0  0  0  0  0
    3.8132   -3.2410   -0.9155 C   0  0  0  0  0
    4.1224   -6.6729   -2.5506 C   0  0  0  0  0
    3.0824   -7.3592   -1.9997 F   0  0  0  0  0
    3.7544   -6.4061   -3.8347 F   0  0  0  0  0
    5.1508   -7.5630   -2.6361 F   0  0  0  0  0
    0.8798    0.8067    3.2825 H   0  0  0  0  0
    1.1890   -0.2994    1.9221 H   0  0  0  0  0
    0.4518    1.2690    1.6174 H   0  0  0  0  0
    3.3017    0.8080    2.6466 H   0  0  0  0  0
    2.5513    2.4052    2.3673 H   0  0  0  0  0
    8.8585    2.1800    0.0718 H   0  0  0  0  0
    8.3820    1.8279   -1.5965 H   0  0  0  0  0
    9.3687    4.1411   -1.4254 H   0  0  0  0  0
    7.7245    4.1662   -1.9927 H   0  0  0  0  0
    5.9323    5.3106   -0.4832 H   0  0  0  0  0
    6.2269    5.0681    1.2541 H   0  0  0  0  0
   10.4867    7.8873    0.5079 H   0  0  0  0  0
   15.6363    4.8595   -0.2854 H   0  0  0  0  0
   15.5455    7.3391   -0.2624 H   0  0  0  0  0
   13.3434    8.4656    0.1218 H   0  0  0  0  0
    3.6920   -0.7173    0.4173 H   0  0  0  0  0
    6.5273   -1.5535    0.0906 H   0  0  0  0  0
    4.4417   -2.2854    2.2280 H   0  0  0  0  0
    5.7512   -1.1167    2.4388 H   0  0  0  0  0
    6.1259   -2.8287    2.1906 H   0  0  0  0  0
    7.0465   -3.9452   -0.1219 H   0  0  0  0  0
    6.5038   -6.0050   -1.3348 H   0  0  0  0  0
    2.5087   -4.5377   -2.0327 H   0  0  0  0  0
    3.0418   -2.4806   -0.8247 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 24  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
BDBM195751

>  <PubChem CID>
122197739

>  <Formula>
C26H24F3N5O3S

>  <Molecular Weight>
543.565000

>  <IUPAC Name>
3-ethoxy-6-(thieno[2,3-b]pyridine-2-carbonyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCON1C(=O)C2=C(CCN(C2)C(=O)C3=CC4=C(S3)N=CC=C4)N=C1NC(C)C5=CC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CCON1C(=O)C2=C(CCN(C2)C(=O)C3=CC4=C(S3)N=CC=C4)N=C1N[C@H](C)C5=CC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H24F3N5O3S/c1-3-37-34-23(35)19-14-33(24(36)21-13-17-5-4-11-30-22(17)38-21)12-10-20(19)32-25(34)31-15(2)16-6-8-18(9-7-16)26(27,28)29/h4-9,11,13,15H,3,10,12,14H2,1-2H3,(H,31,32)/t15-/m1/s1

>  <InChI Key>
HHJIRLUNLPSAJO-OAHLLOKOSA-N

