
 BRN 0628732

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.0019   -0.2744   -0.5202 C   0  0  0  0  0
    2.3761   -0.2203   -0.1587 O   0  0  0  0  0
    2.9525    1.0233   -0.1630 C   0  0  0  0  0
    2.2561    2.2375   -0.1202 C   0  0  0  0  0
    2.9772    3.4516   -0.1225 C   0  0  0  0  0
    4.3723    3.4054   -0.1691 C   0  0  0  0  0
    5.0861    2.2045   -0.2012 C   0  0  0  0  0
    4.3478    1.0167   -0.1904 C   0  0  0  0  0
    4.8286    4.7059   -0.1740 N   0  0  0  0  0
    3.7721    5.5704   -0.0984 C   0  0  0  0  0
    2.6107    4.8246   -0.0922 C   0  0  0  0  0
    1.2760    5.4826   -0.0988 C   0  0  0  0  0
    1.4085    7.0078    0.1398 C   0  0  0  0  0
    2.5810    7.6327   -0.5124 N   0  0  0  0  0
    3.8722    7.0624   -0.0450 C   0  0  0  0  0
    4.2437    7.5898    1.3657 C   0  0  0  0  0
    5.6144    7.1751    1.8528 C   0  0  0  0  0
    5.7540    6.0509    2.6791 C   0  0  0  0  0
    7.0085    5.6250    3.1328 C   0  0  0  0  0
    8.1540    6.3350    2.7489 C   0  0  0  0  0
    8.0197    7.4527    1.9114 C   0  0  0  0  0
    6.7609    7.8734    1.4711 C   0  0  0  0  0
    9.3881    5.8607    3.1095 O   0  0  0  0  0
   10.3181    6.8643    3.5076 C   0  0  0  0  0
    6.9454    4.4912    3.8988 O   0  0  0  0  0
    7.9683    4.3087    4.8674 C   0  0  0  0  0
    0.7224   -1.3285   -0.6098 H   0  0  0  0  0
    0.8283    0.2004   -1.4920 H   0  0  0  0  0
    0.3713    0.1706    0.2558 H   0  0  0  0  0
    1.1756    2.2790   -0.0704 H   0  0  0  0  0
    6.1703    2.1866   -0.2333 H   0  0  0  0  0
    4.8754    0.0660   -0.2131 H   0  0  0  0  0
    5.8051    4.9697   -0.1866 H   0  0  0  0  0
    0.8026    5.3068   -1.0721 H   0  0  0  0  0
    0.6301    5.0466    0.6720 H   0  0  0  0  0
    0.5007    7.4959   -0.2331 H   0  0  0  0  0
    1.4367    7.2092    1.2174 H   0  0  0  0  0
    2.5720    8.6342   -0.3349 H   0  0  0  0  0
    4.6401    7.3875   -0.7588 H   0  0  0  0  0
    3.5025    7.2706    2.1099 H   0  0  0  0  0
    4.2043    8.6879    1.3664 H   0  0  0  0  0
    4.8726    5.4789    2.9693 H   0  0  0  0  0
    8.8924    7.9945    1.5595 H   0  0  0  0  0
    6.6881    8.7412    0.8190 H   0  0  0  0  0
   11.1331    6.3669    4.0424 H   0  0  0  0  0
    9.8620    7.5893    4.1909 H   0  0  0  0  0
   10.7512    7.3649    2.6367 H   0  0  0  0  0
    7.5902    3.6056    5.6165 H   0  0  0  0  0
    8.2148    5.2395    5.3895 H   0  0  0  0  0
    8.8532    3.8538    4.4132 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  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
BRN 0628732

>  <PubChem CID>
3053662

>  <Formula>
C21H24N2O3

>  <Molecular Weight>
352.434000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC2=C(C=C1)NC3=C2CCNC3CC4=CC(=C(C=C4)OC)OC

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)NC3=C2CCNC3CC4=CC(=C(C=C4)OC)OC

>  <InChI Std. ID>
InChI=1S/C21H24N2O3/c1-24-14-5-6-17-16(12-14)15-8-9-22-18(21(15)23-17)10-13-4-7-19(25-2)20(11-13)26-3/h4-7,11-12,18,22-23H,8-10H2,1-3H3

>  <InChI Key>
CSBAVYNEVHLVAF-UHFFFAOYSA-N

