
 CHEMBL123119

 57 59  0  0  0  0  0  0  0  0999 V2000
    1.0807    4.6767    2.7710 C   0  0  0  0  0
    1.8285    3.8386    1.7471 C   0  0  0  0  0
    3.2072    4.4264    1.4557 C   0  0  0  0  0
    3.9305    3.6543    0.3562 C   0  0  0  0  0
    5.2633    4.3131    0.0511 C   0  0  0  0  0
    5.3550    4.9624   -0.9991 O   0  0  0  0  0
    6.2873    4.2348    0.9883 N   0  0  0  0  0
    6.6302    3.1189    1.7719 C   0  0  0  0  0
    7.8672    3.2093    2.3061 C   0  0  0  0  0
    8.3935    4.4555    1.8420 C   0  0  0  0  0
    9.6210    4.9414    2.0297 C   0  0  0  0  0
   10.0344    6.2596    1.4232 C   0  0  0  0  0
   10.9494    7.0702    2.3826 C   0  0  0  0  0
   11.3961    8.4388    1.8280 C   0  0  0  0  0
   11.6338    8.4913    0.3191 C   0  0  0  0  0
   10.3644    8.7946   -0.4766 C   0  0  0  0  0
    9.3048    7.6915   -0.5339 C   0  0  0  0  0
    8.8611    7.1297    0.8412 C   0  0  0  0  0
    7.4918    6.4205    0.7153 C   0  0  0  0  0
    7.3645    5.1307    1.0846 C   0  0  0  0  0
    6.3248    7.2863    0.2871 C   0  0  0  0  0
    6.3212    8.5839    0.9662 N   0  0  0  0  0
   10.3389    7.2757    3.7786 C   0  0  0  0  0
    5.7649    2.0663    1.8685 O   0  0  0  0  0
    6.2276    0.9147    2.5655 C   0  0  0  0  0
    0.1010    4.2356    2.9808 H   0  0  0  0  0
    0.9219    5.6948    2.4017 H   0  0  0  0  0
    1.6366    4.7362    3.7117 H   0  0  0  0  0
    1.2388    3.7884    0.8246 H   0  0  0  0  0
    1.9351    2.8139    2.1222 H   0  0  0  0  0
    3.8068    4.4339    2.3743 H   0  0  0  0  0
    3.1002    5.4738    1.1465 H   0  0  0  0  0
    3.3310    3.6917   -0.5645 H   0  0  0  0  0
    4.0275    2.5929    0.5819 H   0  0  0  0  0
    8.3925    2.4976    2.9150 H   0  0  0  0  0
   10.3636    4.3679    2.5749 H   0  0  0  0  0
   10.6753    5.9512    0.5840 H   0  0  0  0  0
   11.8630    6.4748    2.5254 H   0  0  0  0  0
   12.3345    8.7063    2.3322 H   0  0  0  0  0
   10.6804    9.2212    2.1104 H   0  0  0  0  0
   12.3370    9.3115    0.1238 H   0  0  0  0  0
   12.1224    7.5810   -0.0444 H   0  0  0  0  0
   10.6555    9.0295   -1.5083 H   0  0  0  0  0
    9.9014    9.7075   -0.0809 H   0  0  0  0  0
    8.4519    8.1164   -1.0749 H   0  0  0  0  0
    9.6682    6.8719   -1.1685 H   0  0  0  0  0
    8.7033    7.9746    1.5211 H   0  0  0  0  0
    5.3667    6.8262    0.5423 H   0  0  0  0  0
    6.3453    7.4432   -0.7956 H   0  0  0  0  0
    6.1860    8.4244    1.9630 H   0  0  0  0  0
    5.5033    9.1052    0.6540 H   0  0  0  0  0
    9.3903    7.8196    3.7293 H   0  0  0  0  0
   11.0211    7.8508    4.4151 H   0  0  0  0  0
   10.1563    6.3222    4.2843 H   0  0  0  0  0
    6.4397    1.1490    3.6137 H   0  0  0  0  0
    7.1079    0.4876    2.0744 H   0  0  0  0  0
    5.4315    0.1647    2.5418 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
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 20  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 20  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 23  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL123119

>  <PubChem CID>
44347098

>  <Formula>
C21H32N2O2

>  <Molecular Weight>
344.499000

>  <IUPAC Name>
1-[10-(aminomethyl)-2-methoxy-5-methyl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[f]indol-1-yl]pentan-1-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC(=O)N1C(=CC2=CC3C(CCCCC3C(=C21)CN)C)OC

>  <Isomeric SMILES>
CCCCC(=O)N1C(=CC2=CC3C(CCCCC3C(=C21)CN)C)OC

>  <InChI Std. ID>
InChI=1S/C21H32N2O2/c1-4-5-10-19(24)23-20(25-3)12-15-11-17-14(2)8-6-7-9-16(17)18(13-22)21(15)23/h11-12,14,16-17H,4-10,13,22H2,1-3H3

>  <InChI Key>
AYTZUXJMCXLTAG-UHFFFAOYSA-N

