
 CHEMBL3314355

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.3601    4.1876    2.0693 C   0  0  0  0  0
    3.1224    4.3051    2.8166 N   0  0  0  0  0
    1.8821    3.8609    2.3717 C   0  0  0  0  0
    1.0049    4.0806    3.4258 C   0  0  0  0  0
    1.6947    4.7351    4.4777 C   0  0  0  0  0
    3.0185    4.8802    4.0703 C   0  0  0  0  0
    3.9637    5.4907    4.8934 C   0  0  0  0  0
    3.5978    5.9286    6.1193 N   0  0  0  0  0
    2.3188    5.7687    6.5155 C   0  0  0  0  0
    1.3184    5.1939    5.7475 C   0  0  0  0  0
    2.0512    6.2088    7.8473 C   0  0  0  0  0
    1.8299    6.5545    8.9793 C   0  0  0  0  0
    1.6542    3.1825    1.0997 C   0  0  0  0  0
    2.5073    2.4163    0.6431 O   0  0  0  0  0
    0.4603    3.3871    0.3988 N   0  0  0  0  0
   -0.6133    4.3020    0.7803 C   0  0  0  0  0
   -1.2731    4.9633   -0.4282 C   0  0  0  0  0
   -1.6800    3.9559   -1.4658 C   0  0  0  0  0
   -0.9875    2.7417   -1.5651 C   0  0  0  0  0
    0.1541    2.3990   -0.6372 C   0  0  0  0  0
   -1.3544    1.8285   -2.5658 C   0  0  0  0  0
   -2.3778    2.1291   -3.4679 C   0  0  0  0  0
   -3.0551    3.3512   -3.3905 C   0  0  0  0  0
   -2.6990    4.2578   -2.3816 C   0  0  0  0  0
   -4.1258    3.7117   -4.3996 C   0  0  0  0  0
   -5.2940    2.8125   -4.3999 N   0  0  0  0  0
   -6.0057    2.8497   -3.1198 C   0  0  0  0  0
   -6.2055    3.1996   -5.4807 C   0  0  0  0  0
    5.2110    4.4372    2.7069 H   0  0  0  0  0
    4.3165    4.8774    1.2229 H   0  0  0  0  0
    4.4874    3.1560    1.7368 H   0  0  0  0  0
   -0.0352    3.7830    3.4498 H   0  0  0  0  0
    5.0028    5.6317    4.6229 H   0  0  0  0  0
    0.3061    5.0893    6.1171 H   0  0  0  0  0
    1.6483    6.8496    9.9839 H   0  0  0  0  0
   -0.2340    5.0988    1.4236 H   0  0  0  0  0
   -1.3481    3.7186    1.3491 H   0  0  0  0  0
   -0.5734    5.6680   -0.8935 H   0  0  0  0  0
   -2.1467    5.5308   -0.0868 H   0  0  0  0  0
   -0.0842    1.4630   -0.1161 H   0  0  0  0  0
    1.0534    2.2316   -1.2423 H   0  0  0  0  0
   -0.8330    0.8775   -2.6573 H   0  0  0  0  0
   -2.6436    1.4098   -4.2403 H   0  0  0  0  0
   -3.2136    5.2142   -2.3130 H   0  0  0  0  0
   -3.6441    3.6830   -5.3869 H   0  0  0  0  0
   -4.4446    4.7519   -4.2482 H   0  0  0  0  0
   -5.3901    2.4400   -2.3123 H   0  0  0  0  0
   -6.9040    2.2226   -3.1614 H   0  0  0  0  0
   -6.3116    3.8657   -2.8448 H   0  0  0  0  0
   -5.7038    3.1309   -6.4528 H   0  0  0  0  0
   -6.5803    4.2229   -5.3585 H   0  0  0  0  0
   -7.0652    2.5223   -5.5244 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 34  1  0  0  0
 11 12  3  0  0  0
 12 35  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3314355

>  <PubChem CID>
118707556

>  <Formula>
C23H24N4O

>  <Molecular Weight>
372.472000

>  <IUPAC Name>
[6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(5-ethynyl-1-methylpyrrolo[2,3-c]pyridin-2-yl)methanone

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C(=CC2=C1C=NC(=C2)C#C)C(=O)N3CCC4=C(C3)C=CC(=C4)CN(C)C

>  <Isomeric SMILES>
CN1C(=CC2=C1C=NC(=C2)C#C)C(=O)N3CCC4=C(C3)C=CC(=C4)CN(C)C

>  <InChI Std. ID>
InChI=1S/C23H24N4O/c1-5-20-11-19-12-21(26(4)22(19)13-24-20)23(28)27-9-8-17-10-16(14-25(2)3)6-7-18(17)15-27/h1,6-7,10-13H,8-9,14-15H2,2-4H3

>  <InChI Key>
CEZZNFSQMLQKBB-UHFFFAOYSA-N

