
 CHEMBL252032

 61 67  0  0  0  0  0  0  0  0999 V2000
    1.7743   -1.0921    2.0858 C   0  0  0  0  0
    3.0508   -0.8028    1.4369 N   0  0  0  0  0
    2.9719    0.5056    0.7572 C   0  0  0  0  0
    4.2343    0.8170   -0.0532 C   0  0  0  0  0
    4.4516   -0.2354   -1.1528 C   0  0  0  0  0
    3.6160   -1.5150   -0.9617 C   0  0  0  0  0
    3.6029   -1.8938    0.5813 C   0  0  0  0  0
    3.0515   -3.3413    0.8841 C   0  0  0  0  0
    3.6250   -4.3460   -0.0527 C   0  0  0  0  0
    3.8017   -5.7004   -0.0101 C   0  0  0  0  0
    4.3532   -6.1254   -1.1886 N   0  0  0  0  0
    4.5337   -5.0451   -2.0270 C   0  0  0  0  0
    5.0292   -4.9292   -3.3255 C   0  0  0  0  0
    5.0466   -3.6384   -3.8763 C   0  0  0  0  0
    4.6022   -2.5183   -3.1571 C   0  0  0  0  0
    4.1324   -2.6428   -1.8410 C   0  0  0  0  0
    4.0949   -3.9386   -1.3182 C   0  0  0  0  0
    3.4590   -6.8638    1.1748 Cl  0  0  0  0  0
    4.1338    2.2055   -0.6933 C   0  0  0  0  0
    3.0377    2.7554   -0.8259 O   0  0  0  0  0
    5.3003    2.7906   -1.1848 N   0  0  0  0  0
    5.1397    3.8336   -2.2081 C   0  0  0  0  0
    6.3240    4.8148   -2.2881 C   0  0  0  0  0
    7.6283    4.1195   -2.3685 N   0  0  0  0  0
    7.7962    3.1344   -1.2795 C   0  0  0  0  0
    6.6218    2.1453   -1.1516 C   0  0  0  0  0
    7.9225    3.6294   -3.6591 C   0  0  0  0  0
    7.8362    2.3001   -3.8887 N   0  0  0  0  0
    8.1265    1.9035   -5.1580 C   0  0  0  0  0
    8.0520    0.6294   -5.5484 N   0  0  0  0  0
    8.4939    0.6401   -7.1514 S   0  0  0  0  0
    8.7874    2.2642   -7.3903 N   0  0  0  0  0
    8.5434    2.8636   -6.2125 C   0  0  0  0  0
    8.6527    4.2395   -5.9432 C   0  0  0  0  0
    8.3184    4.5851   -4.6287 C   0  0  0  0  0
    1.4613   -0.2499    2.7144 H   0  0  0  0  0
    1.8565   -1.9478    2.7636 H   0  0  0  0  0
    0.9780   -1.2844    1.3585 H   0  0  0  0  0
    2.8376    1.2891    1.5146 H   0  0  0  0  0
    2.0869    0.5457    0.1072 H   0  0  0  0  0
    5.0731    0.8099    0.6516 H   0  0  0  0  0
    5.5181   -0.4972   -1.1669 H   0  0  0  0  0
    4.2338    0.1894   -2.1417 H   0  0  0  0  0
    2.5807   -1.3240   -1.2775 H   0  0  0  0  0
    4.6657   -1.9461    0.8693 H   0  0  0  0  0
    1.9616   -3.3655    0.7673 H   0  0  0  0  0
    3.2925   -3.6183    1.9172 H   0  0  0  0  0
    4.5763   -7.0840   -1.4106 H   0  0  0  0  0
    5.3746   -5.7871   -3.8914 H   0  0  0  0  0
    5.4151   -3.5008   -4.8914 H   0  0  0  0  0
    4.6337   -1.5455   -3.6422 H   0  0  0  0  0
    4.2193    4.4014   -2.0326 H   0  0  0  0  0
    5.0161    3.3129   -3.1664 H   0  0  0  0  0
    6.1797    5.5079   -3.1256 H   0  0  0  0  0
    6.3311    5.4301   -1.3797 H   0  0  0  0  0
    8.7468    2.5949   -1.3766 H   0  0  0  0  0
    7.8691    3.7016   -0.3419 H   0  0  0  0  0
    6.6372    1.4070   -1.9575 H   0  0  0  0  0
    6.7472    1.5990   -0.2138 H   0  0  0  0  0
    8.9687    4.9605   -6.6852 H   0  0  0  0  0
    8.3930    5.6300   -4.3309 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 17  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 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 35  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 33  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252032

>  <PubChem CID>
44447075

>  <Formula>
C25H26ClN7OS

>  <Molecular Weight>
508.041000

>  <IUPAC Name>
[(6aR,9R,10aR)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]-[4-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)C(=O)N5CCN(CC5)C6=NC7=NSN=C7C=C6

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)C(=O)N5CCN(CC5)C6=NC7=NSN=C7C=C6

>  <InChI Std. ID>
InChI=1S/C25H26ClN7OS/c1-31-13-14(11-16-15-3-2-4-18-22(15)17(12-20(16)31)23(26)27-18)25(34)33-9-7-32(8-10-33)21-6-5-19-24(28-21)30-35-29-19/h2-6,14,16,20,27H,7-13H2,1H3/t14-,16-,20-/m1/s1

>  <InChI Key>
APMKIUAVCAZQDA-AKCHCHLHSA-N

