
 CHEMBL250921

 65 70  0  0  0  0  0  0  0  0999 V2000
    0.8507   -1.7452    0.9639 C   0  0  0  0  0
    2.1998   -1.2630    0.6858 N   0  0  0  0  0
    2.1604   -0.1152   -0.2301 C   0  0  0  0  0
    3.5291    0.5833   -0.3216 C   0  0  0  0  0
    4.6519   -0.4234   -0.6089 C   0  0  0  0  0
    4.1409   -1.8502   -0.8244 C   0  0  0  0  0
    3.1939   -2.3016    0.3106 C   0  0  0  0  0
    2.6365   -3.6974   -0.0694 C   0  0  0  0  0
    3.6955   -4.6877   -0.5013 C   0  0  0  0  0
    4.9613   -4.2690   -0.9506 C   0  0  0  0  0
    5.3360   -2.8078   -0.9430 C   0  0  0  0  0
    5.9098   -5.2281   -1.3610 C   0  0  0  0  0
    5.5908   -6.5871   -1.3223 C   0  0  0  0  0
    4.3284   -6.9979   -0.8978 C   0  0  0  0  0
    3.3847   -6.0551   -0.4972 C   0  0  0  0  0
    7.1364   -4.7431   -1.7400 O   0  0  0  0  0
    7.8705   -5.5485   -2.6547 C   0  0  0  0  0
    3.4698    1.6902   -1.3790 C   0  0  0  0  0
    2.4915    1.7903   -2.1243 O   0  0  0  0  0
    4.5427    2.5621   -1.4909 N   0  0  0  0  0
    5.7531    2.5948   -0.6568 C   0  0  0  0  0
    7.0204    2.4796   -1.5331 C   0  0  0  0  0
    7.0397    3.5389   -2.5761 N   0  0  0  0  0
    5.8091    3.5103   -3.4099 C   0  0  0  0  0
    4.5296    3.5859   -2.5488 C   0  0  0  0  0
    7.5760    4.7874   -2.1989 C   0  0  0  0  0
    8.8335    4.8533   -1.5286 C   0  0  0  0  0
    9.4798    6.0406   -1.0892 C   0  0  0  0  0
    8.9439    7.3156   -1.2963 C   0  0  0  0  0
    7.7274    7.3195   -1.9954 C   0  0  0  0  0
    6.9901    8.3751   -2.3594 N   0  0  0  0  0
    5.8964    7.8588   -3.0230 O   0  0  0  0  0
    5.9298    6.4820   -3.0705 N   0  0  0  0  0
    7.0558    6.0985   -2.4459 C   0  0  0  0  0
    0.2250   -0.9344    1.3548 H   0  0  0  0  0
    0.8580   -2.5169    1.7406 H   0  0  0  0  0
    0.3574   -2.1410    0.0693 H   0  0  0  0  0
    1.4350    0.6245    0.1354 H   0  0  0  0  0
    1.8038   -0.4340   -1.2187 H   0  0  0  0  0
    3.7183    1.0719    0.6443 H   0  0  0  0  0
    5.3422   -0.4217    0.2453 H   0  0  0  0  0
    5.2428   -0.1280   -1.4837 H   0  0  0  0  0
    3.5897   -1.8762   -1.7765 H   0  0  0  0  0
    3.8050   -2.4404    1.2145 H   0  0  0  0  0
    1.9210   -3.6029   -0.8963 H   0  0  0  0  0
    2.1076   -4.1227    0.7921 H   0  0  0  0  0
    6.0258   -2.6491   -0.1034 H   0  0  0  0  0
    5.8766   -2.5603   -1.8654 H   0  0  0  0  0
    6.3119   -7.3484   -1.5995 H   0  0  0  0  0
    4.0826   -8.0564   -0.8709 H   0  0  0  0  0
    2.4038   -6.3929   -0.1693 H   0  0  0  0  0
    8.6943   -4.9426   -3.0437 H   0  0  0  0  0
    7.2522   -5.8559   -3.5052 H   0  0  0  0  0
    8.3064   -6.4157   -2.1490 H   0  0  0  0  0
    5.7535    1.8127    0.1016 H   0  0  0  0  0
    5.7500    3.5533   -0.1248 H   0  0  0  0  0
    7.9119    2.4789   -0.8995 H   0  0  0  0  0
    7.0158    1.5092   -2.0463 H   0  0  0  0  0
    5.8210    4.2714   -4.1963 H   0  0  0  0  0
    5.8031    2.5500   -3.9431 H   0  0  0  0  0
    4.4465    4.5515   -2.0402 H   0  0  0  0  0
    3.6540    3.4819   -3.1963 H   0  0  0  0  0
    9.3803    3.9244   -1.3559 H   0  0  0  0  0
   10.4393    5.9509   -0.5795 H   0  0  0  0  0
    9.4308    8.2234   -0.9659 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 26 34  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL250921

>  <PubChem CID>
44441883

>  <Formula>
C26H31N5O3

>  <Molecular Weight>
461.566000

>  <IUPAC Name>
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(2,1,3-benzoxadiazol-4-yl)piperazin-1-yl]methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC6=NON=C65

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC6=NON=C65

>  <InChI Std. ID>
InChI=1S/C26H31N5O3/c1-29-16-19(13-18-14-20-17(15-23(18)29)5-3-8-24(20)33-2)26(32)31-11-9-30(10-12-31)22-7-4-6-21-25(22)28-34-27-21/h3-8,18-19,23H,9-16H2,1-2H3/t18-,19-,23-/m1/s1

>  <InChI Key>
IXYSHRRKNGKTJW-DNVFCKCGSA-N

