
 CHEMBL421002

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.7204    3.3368    5.3803 C   0  0  0  0  0
    7.3273    4.6399    4.9630 O   0  0  0  0  0
    6.8218    4.7210    3.6898 C   0  0  0  0  0
    5.9326    3.8156    3.0905 C   0  0  0  0  0
    5.4637    4.0768    1.7938 C   0  0  0  0  0
    5.8924    5.2089    1.0822 C   0  0  0  0  0
    6.7846    6.0965    1.6906 C   0  0  0  0  0
    7.2297    5.8618    2.9904 C   0  0  0  0  0
    5.3741    5.4794   -0.3142 C   0  0  0  0  0
    3.9876    6.1736   -0.3538 C   0  0  0  0  0
    4.0635    7.6105    0.0603 C   0  0  0  0  0
    4.0584    8.7050   -0.7804 C   0  0  0  0  0
    3.8856    8.5446   -2.2505 C   0  0  0  0  0
    4.0172    7.0577   -2.6613 C   0  0  0  0  0
    3.3907    6.1108   -1.7138 N   0  0  0  0  0
    4.1994    9.8686    0.0211 C   0  0  0  0  0
    4.2446    9.4417    1.3513 C   0  0  0  0  0
    4.1371    8.0662    1.3476 N   0  0  0  0  0
    4.3693   10.3301    2.4252 C   0  0  0  0  0
    4.4570   11.6956    2.1314 C   0  0  0  0  0
    4.4170   12.1433    0.8120 C   0  0  0  0  0
    4.2838   11.2476   -0.2546 C   0  0  0  0  0
    4.5601   14.1837    0.4159 I   0  0  0  0  0
    5.4935    2.7491    3.8306 O   0  0  0  0  0
    5.1424    1.5811    3.0970 C   0  0  0  0  0
    8.4817    3.4560    6.1569 H   0  0  0  0  0
    8.1669    2.7553    4.5670 H   0  0  0  0  0
    6.8779    2.8070    5.8323 H   0  0  0  0  0
    4.7416    3.4155    1.3245 H   0  0  0  0  0
    7.1254    6.9872    1.1655 H   0  0  0  0  0
    7.9096    6.5667    3.4625 H   0  0  0  0  0
    5.3184    4.5141   -0.8367 H   0  0  0  0  0
    6.1232    6.0665   -0.8618 H   0  0  0  0  0
    3.2985    5.6469    0.3184 H   0  0  0  0  0
    2.8891    8.9107   -2.5274 H   0  0  0  0  0
    4.6256    9.1433   -2.7938 H   0  0  0  0  0
    3.5520    6.9275   -3.6448 H   0  0  0  0  0
    5.0760    6.8032   -2.7897 H   0  0  0  0  0
    3.4748    5.1639   -2.0758 H   0  0  0  0  0
    4.1473    7.4859    2.1770 H   0  0  0  0  0
    4.3958    9.9796    3.4518 H   0  0  0  0  0
    4.5552   12.4012    2.9536 H   0  0  0  0  0
    4.2497   11.5950   -1.2818 H   0  0  0  0  0
    5.0993    0.7450    3.8020 H   0  0  0  0  0
    5.8943    1.3373    2.3376 H   0  0  0  0  0
    4.1498    1.6881    2.6477 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 43  1  0  0  0
 24 25  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL421002

>  <PubChem CID>
10623331

>  <Formula>
C20H21IN2O2

>  <Molecular Weight>
448.304000

>  <IUPAC Name>
1-[(3,4-dimethoxyphenyl)methyl]-6-iodo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CC2C3=C(CCN2)C4=C(N3)C=CC(=C4)I)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CC2C3=C(CCN2)C4=C(N3)C=CC(=C4)I)OC

>  <InChI Std. ID>
InChI=1S/C20H21IN2O2/c1-24-18-6-3-12(10-19(18)25-2)9-17-20-14(7-8-22-17)15-11-13(21)4-5-16(15)23-20/h3-6,10-11,17,22-23H,7-9H2,1-2H3

>  <InChI Key>
GSXWLZYYQQKDSG-UHFFFAOYSA-N

