
 CHEMBL3314354

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.3924    3.7938    3.7574 C   0  0  0  0  0
    2.1843    2.9970    2.8386 N   0  0  0  0  0
    1.6625    2.1953    1.8299 C   0  0  0  0  0
    2.7574    1.6511    1.1755 C   0  0  0  0  0
    3.9479    2.0938    1.8168 C   0  0  0  0  0
    5.3124    1.8415    1.6207 C   0  0  0  0  0
    6.1892    2.4390    2.5170 C   0  0  0  0  0
    5.8113    3.2316    3.5429 N   0  0  0  0  0
    4.4980    3.4790    3.7351 C   0  0  0  0  0
    3.5612    2.9170    2.8700 C   0  0  0  0  0
    8.2398    2.0884    2.2930 I   0  0  0  0  0
    0.2333    1.9479    1.6715 C   0  0  0  0  0
   -0.4959    1.9488    2.6663 O   0  0  0  0  0
   -0.3103    1.7184    0.4092 N   0  0  0  0  0
   -1.7231    1.3474    0.3252 C   0  0  0  0  0
   -2.4858    2.3716   -0.5077 C   0  0  0  0  0
   -1.8922    2.4059   -1.8907 C   0  0  0  0  0
   -0.5198    2.1457   -2.0598 C   0  0  0  0  0
    0.3876    1.8795   -0.8697 C   0  0  0  0  0
    0.0079    2.1262   -3.3581 C   0  0  0  0  0
   -0.8152    2.3592   -4.4654 C   0  0  0  0  0
   -2.1790    2.6337   -4.2982 C   0  0  0  0  0
   -2.7040    2.6754   -3.0003 C   0  0  0  0  0
   -3.0720    2.8883   -5.4965 C   0  0  0  0  0
   -4.2565    2.0095   -5.5577 N   0  0  0  0  0
   -5.1297    2.4273   -6.6567 C   0  0  0  0  0
   -3.8782    0.6047   -5.7337 C   0  0  0  0  0
    1.0933    3.1546    4.5914 H   0  0  0  0  0
    0.5221    4.1965    3.2337 H   0  0  0  0  0
    1.9877    4.6354    4.1193 H   0  0  0  0  0
    2.7211    0.9425    0.3593 H   0  0  0  0  0
    5.6572    1.2014    0.8180 H   0  0  0  0  0
    4.2401    4.1063    4.5792 H   0  0  0  0  0
   -2.1843    1.2661    1.3140 H   0  0  0  0  0
   -1.7720    0.3500   -0.1312 H   0  0  0  0  0
   -2.4103    3.3709   -0.0623 H   0  0  0  0  0
   -3.5436    2.0900   -0.5488 H   0  0  0  0  0
    0.9255    0.9428   -1.0534 H   0  0  0  0  0
    1.1050    2.7025   -0.7889 H   0  0  0  0  0
    1.0624    1.9152   -3.5198 H   0  0  0  0  0
   -0.3833    2.3193   -5.4630 H   0  0  0  0  0
   -3.7641    2.8833   -2.8625 H   0  0  0  0  0
   -2.4902    2.8088   -6.4244 H   0  0  0  0  0
   -3.3973    3.9351   -5.4232 H   0  0  0  0  0
   -5.4513    3.4661   -6.5233 H   0  0  0  0  0
   -6.0414    1.8195   -6.6762 H   0  0  0  0  0
   -4.6374    2.3404   -7.6324 H   0  0  0  0  0
   -3.3375    0.2267   -4.8598 H   0  0  0  0  0
   -3.2548    0.4519   -6.6220 H   0  0  0  0  0
   -4.7708   -0.0244   -5.8306 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 23  1  0  0  0
 17 18  2  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3314354

>  <PubChem CID>
118707555

>  <Formula>
C21H23IN4O

>  <Molecular Weight>
474.346000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C(=CC2=CC(=NC=C21)I)C(=O)N3CCC4=C(C3)C=CC(=C4)CN(C)C

>  <Isomeric SMILES>
CN1C(=CC2=CC(=NC=C21)I)C(=O)N3CCC4=C(C3)C=CC(=C4)CN(C)C

>  <InChI Std. ID>
InChI=1S/C21H23IN4O/c1-24(2)12-14-4-5-16-13-26(7-6-15(16)8-14)21(27)18-9-17-10-20(22)23-11-19(17)25(18)3/h4-5,8-11H,6-7,12-13H2,1-3H3

>  <InChI Key>
FWFGMQXFTQROKB-UHFFFAOYSA-N

