
 CHEMBL399464

 74 80  0  0  0  0  0  0  0  0999 V2000
   -1.6927   -0.3209    2.5353 C   0  0  0  0  0
   -0.4331   -0.0543    1.8533 N   0  0  0  0  0
   -0.6112    0.8890    0.7434 C   0  0  0  0  0
    0.7521    1.4264    0.2761 C   0  0  0  0  0
    1.7367    0.2848   -0.0222 C   0  0  0  0  0
    1.1101   -1.1022    0.1494 C   0  0  0  0  0
    0.3867   -1.2423    1.5088 C   0  0  0  0  0
   -0.3381   -2.6108    1.5130 C   0  0  0  0  0
    0.5389   -3.7697    1.0935 C   0  0  0  0  0
    1.7231   -3.5785    0.3564 C   0  0  0  0  0
    2.1910   -2.1839    0.0064 C   0  0  0  0  0
    2.5159   -4.6902   -0.0110 C   0  0  0  0  0
    2.0864   -5.9765    0.3151 C   0  0  0  0  0
    0.8980   -6.1651    1.0225 C   0  0  0  0  0
    0.1296   -5.0711    1.4092 C   0  0  0  0  0
    3.6525   -4.3814   -0.7045 O   0  0  0  0  0
    4.6528   -5.3597   -0.9692 C   0  0  0  0  0
    4.9597   -5.3547   -2.4480 C   0  0  0  0  0
    6.2644   -5.1365   -2.9115 C   0  0  0  0  0
    6.5409   -5.1504   -4.2803 C   0  0  0  0  0
    5.5188   -5.3869   -5.1980 C   0  0  0  0  0
    4.2188   -5.6099   -4.7494 C   0  0  0  0  0
    3.9407   -5.5964   -3.3821 C   0  0  0  0  0
    0.5684    2.3479   -0.9322 C   0  0  0  0  0
   -0.5210    2.4294   -1.5036 O   0  0  0  0  0
    1.6715    3.0717   -1.3806 N   0  0  0  0  0
    2.8830    3.3237   -0.5714 C   0  0  0  0  0
    4.1219    3.6130   -1.4469 C   0  0  0  0  0
    3.8361    4.7032   -2.4125 N   0  0  0  0  0
    2.7035    4.3370   -3.2885 C   0  0  0  0  0
    1.4374    4.0375   -2.4664 C   0  0  0  0  0
    3.9035    5.9968   -1.8616 C   0  0  0  0  0
    4.4516    6.1103   -0.6274 N   0  0  0  0  0
    4.5557    7.3682   -0.1203 C   0  0  0  0  0
    5.0854    7.6205    1.0778 N   0  0  0  0  0
    4.9971    9.2718    1.2527 S   0  0  0  0  0
    4.2702    9.7032   -0.1845 N   0  0  0  0  0
    4.0830    8.5586   -0.8637 C   0  0  0  0  0
    3.5141    8.4350   -2.1402 C   0  0  0  0  0
    3.4622    7.1157   -2.6147 C   0  0  0  0  0
   -2.1527    0.6149    2.8733 H   0  0  0  0  0
   -1.5315   -0.9173    3.4394 H   0  0  0  0  0
   -2.4155   -0.8327    1.8909 H   0  0  0  0  0
   -1.2139    1.7459    1.0735 H   0  0  0  0  0
   -1.1695    0.4181   -0.0768 H   0  0  0  0  0
    1.1534    2.0438    1.0914 H   0  0  0  0  0
    2.5859    0.3735    0.6681 H   0  0  0  0  0
    2.1539    0.3667   -1.0335 H   0  0  0  0  0
    0.3776   -1.2477   -0.6590 H   0  0  0  0  0
    1.1576   -1.2870    2.2919 H   0  0  0  0  0
   -1.1971   -2.5823    0.8303 H   0  0  0  0  0
   -0.7128   -2.8191    2.5224 H   0  0  0  0  0
    3.0429   -1.9480    0.6579 H   0  0  0  0  0
    2.5513   -2.1641   -1.0301 H   0  0  0  0  0
    2.6315   -6.8665    0.0265 H   0  0  0  0  0
    0.5684   -7.1712    1.2694 H   0  0  0  0  0
   -0.7946   -5.2384    1.9585 H   0  0  0  0  0
    5.5417   -5.0647   -0.3994 H   0  0  0  0  0
    4.4139   -6.3803   -0.6650 H   0  0  0  0  0
    7.0747   -4.9480   -2.2111 H   0  0  0  0  0
    7.5544   -4.9745   -4.6313 H   0  0  0  0  0
    5.7346   -5.3946   -6.2631 H   0  0  0  0  0
    3.4195   -5.7906   -5.4633 H   0  0  0  0  0
    2.9198   -5.7641   -3.0445 H   0  0  0  0  0
    3.1064    2.4792    0.0792 H   0  0  0  0  0
    2.6510    4.1748    0.0791 H   0  0  0  0  0
    5.0080    3.8102   -0.8318 H   0  0  0  0  0
    4.3635    2.7082   -2.0209 H   0  0  0  0  0
    2.4967    5.0792   -4.0636 H   0  0  0  0  0
    2.9865    3.4263   -3.8334 H   0  0  0  0  0
    1.0571    4.9550   -2.0009 H   0  0  0  0  0
    0.6589    3.6643   -3.1410 H   0  0  0  0  0
    3.1682    9.2841   -2.7130 H   0  0  0  0  0
    3.0779    6.9811   -3.6209 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4 24  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  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 53  1  0  0  0
 11 54  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 14 15  2  0  0  0
 14 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
 17 59  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 21  2  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 22 23  2  0  0  0
 22 63  1  0  0  0
 23 64  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 27 66  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 30 70  1  0  0  0
 31 71  1  0  0  0
 31 72  1  0  0  0
 32 40  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 38  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 73  1  0  0  0
 40 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL399464

>  <PubChem CID>
44441670

>  <Formula>
C31H34N6O2S

>  <Molecular Weight>
554.713000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OCC4=CC=CC=C4)C(=O)N5CCN(CC5)C6=NC7=NSN=C7C=C6

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OCC4=CC=CC=C4)C(=O)N5CCN(CC5)C6=NC7=NSN=C7C=C6

>  <InChI Std. ID>
InChI=1S/C31H34N6O2S/c1-35-19-24(31(38)37-14-12-36(13-15-37)29-11-10-26-30(32-29)34-40-33-26)16-23-17-25-22(18-27(23)35)8-5-9-28(25)39-20-21-6-3-2-4-7-21/h2-11,23-24,27H,12-20H2,1H3/t23-,24-,27-/m1/s1

>  <InChI Key>
MQBKGCCJZRCLOT-FKCDAAJZSA-N

