
 CHEMBL96427

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.5666    0.2560   -0.1479 C   0  0  0  0  0
    2.0587    0.1914   -0.2871 C   0  0  0  0  0
    2.7101   -1.0363   -0.4465 C   0  0  0  0  0
    4.1105   -1.1366   -0.5594 C   0  0  0  0  0
    4.8294    0.0694   -0.4818 C   0  0  0  0  0
    4.2137    1.3179   -0.3472 C   0  0  0  0  0
    2.8095    1.3763   -0.2622 C   0  0  0  0  0
    5.2471    2.2940   -0.3246 C   0  0  0  0  0
    6.4509    1.6260   -0.3464 C   0  0  0  0  0
    6.1910    0.2942   -0.5094 N   0  0  0  0  0
    7.8100    2.2320   -0.2031 C   0  0  0  0  0
    7.7273    3.6584   -0.6118 N   0  0  0  0  0
    6.5961    4.3741    0.0227 C   0  0  0  0  0
    5.1970    3.7804   -0.2822 C   0  0  0  0  0
    8.3728    2.0870    1.2376 C   0  0  0  0  0
    8.5747    0.6606    1.7018 C   0  0  0  0  0
    7.5633    0.0080    2.4221 C   0  0  0  0  0
    7.7058   -1.3160    2.8573 C   0  0  0  0  0
    8.8778   -2.0175    2.5430 C   0  0  0  0  0
    9.9027   -1.3588    1.8462 C   0  0  0  0  0
    9.7505   -0.0348    1.4209 C   0  0  0  0  0
    9.0073   -3.3167    2.9574 O   0  0  0  0  0
    9.6786   -4.1844    2.0499 C   0  0  0  0  0
    6.5963   -1.7849    3.5101 O   0  0  0  0  0
    6.7836   -2.8377    4.4451 C   0  0  0  0  0
    4.7434   -2.4873   -0.7240 C   0  0  0  0  0
    0.1257   -0.7438   -0.0753 H   0  0  0  0  0
    0.1280    0.7601   -1.0143 H   0  0  0  0  0
    0.2964    0.8018    0.7623 H   0  0  0  0  0
    2.1193   -1.9513   -0.4788 H   0  0  0  0  0
    2.3166    2.3372   -0.1491 H   0  0  0  0  0
    6.8890   -0.4342   -0.5575 H   0  0  0  0  0
    8.4946    1.7348   -0.9019 H   0  0  0  0  0
    8.5981    4.1267   -0.3719 H   0  0  0  0  0
    6.6108    5.4161   -0.3176 H   0  0  0  0  0
    6.7479    4.4108    1.1080 H   0  0  0  0  0
    4.8563    4.1448   -1.2589 H   0  0  0  0  0
    4.4801    4.1233    0.4718 H   0  0  0  0  0
    7.7210    2.5899    1.9640 H   0  0  0  0  0
    9.3380    2.6076    1.3043 H   0  0  0  0  0
    6.6327    0.5311    2.6438 H   0  0  0  0  0
   10.8437   -1.8571    1.6343 H   0  0  0  0  0
   10.5617    0.4471    0.8798 H   0  0  0  0  0
    9.4548   -5.2131    2.3483 H   0  0  0  0  0
   10.7626   -4.0503    2.1124 H   0  0  0  0  0
    9.3237   -4.0488    1.0223 H   0  0  0  0  0
    7.6578   -2.6709    5.0828 H   0  0  0  0  0
    6.8295   -3.8043    3.9353 H   0  0  0  0  0
    5.9034   -2.8583    5.0957 H   0  0  0  0  0
    5.8138   -2.4123   -0.9377 H   0  0  0  0  0
    4.2783   -3.0216   -1.5597 H   0  0  0  0  0
    4.6173   -3.0757    0.1899 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  7 31  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
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 15 40  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
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 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL96427

>  <PubChem CID>
10760338

>  <Formula>
C22H26N2O2

>  <Molecular Weight>
350.462000

>  <IUPAC Name>
1-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=C2C(=C1)C3=C(N2)C(NCC3)CC4=CC(=C(C=C4)OC)OC)C

>  <Isomeric SMILES>
CC1=CC(=C2C(=C1)C3=C(N2)C(NCC3)CC4=CC(=C(C=C4)OC)OC)C

>  <InChI Std. ID>
InChI=1S/C22H26N2O2/c1-13-9-14(2)21-17(10-13)16-7-8-23-18(22(16)24-21)11-15-5-6-19(25-3)20(12-15)26-4/h5-6,9-10,12,18,23-24H,7-8,11H2,1-4H3

>  <InChI Key>
DBWVPJVRORRVEB-UHFFFAOYSA-N

