
 CHEMBL251801

 65 70  0  0  0  0  0  0  0  0999 V2000
    1.7413   -0.1442    1.5312 C   0  0  0  0  0
    3.1458    0.0455    1.1683 N   0  0  0  0  0
    3.3009    1.3444    0.4811 C   0  0  0  0  0
    4.5842    1.4288   -0.3566 C   0  0  0  0  0
    4.5102    0.4132   -1.5097 C   0  0  0  0  0
    3.7133   -0.8662   -1.1482 C   0  0  0  0  0
    3.7601   -1.0845    0.4228 C   0  0  0  0  0
    3.2980   -2.5061    0.9031 C   0  0  0  0  0
    3.9711   -3.5731    0.1085 C   0  0  0  0  0
    4.3215   -4.8831    0.3352 C   0  0  0  0  0
    4.8028   -5.4091   -0.8429 N   0  0  0  0  0
    4.8164   -4.4437   -1.8240 C   0  0  0  0  0
    5.1926   -4.4672   -3.1667 C   0  0  0  0  0
    5.0450   -3.2679   -3.8817 C   0  0  0  0  0
    4.5685   -2.0960   -3.2746 C   0  0  0  0  0
    4.2241   -2.0762   -1.9151 C   0  0  0  0  0
    4.3333   -3.2923   -1.2286 C   0  0  0  0  0
    4.1543   -5.8063    1.7876 S   0  0  0  0  0
    4.7506   -7.1462    1.4644 O   0  0  0  0  0
    5.3473   -4.9067    2.8108 C   0  0  0  0  0
    4.7581    2.8581   -0.8665 C   0  0  0  0  0
    3.7750    3.5821   -1.0442 O   0  0  0  0  0
    6.0462    3.3183   -1.1082 N   0  0  0  0  0
    7.1922    2.4615   -1.4654 C   0  0  0  0  0
    7.3754    2.4510   -3.0040 C   0  0  0  0  0
    7.5221    3.8395   -3.5214 N   0  0  0  0  0
    6.3848    4.7063   -3.1254 C   0  0  0  0  0
    6.2027    4.6967   -1.5942 C   0  0  0  0  0
    8.8240    4.3506   -3.4308 C   0  0  0  0  0
    9.1159    5.6860   -3.7207 C   0  0  0  0  0
   10.4309    6.1544   -3.6507 C   0  0  0  0  0
   11.4484    5.2773   -3.3230 C   0  0  0  0  0
   11.0998    3.9677   -3.0696 C   0  0  0  0  0
    9.8284    3.5051   -3.1079 N   0  0  0  0  0
    1.3485    0.7464    2.0372 H   0  0  0  0  0
    1.6237   -0.9645    2.2457 H   0  0  0  0  0
    1.1135   -0.3419    0.6553 H   0  0  0  0  0
    3.2971    2.1372    1.2399 H   0  0  0  0  0
    2.4387    1.5338   -0.1749 H   0  0  0  0  0
    5.4296    1.1996    0.3042 H   0  0  0  0  0
    5.5307    0.1450   -1.8046 H   0  0  0  0  0
    4.0600    0.8727   -2.4002 H   0  0  0  0  0
    2.6634   -0.7275   -1.4415 H   0  0  0  0  0
    4.8288   -1.0534    0.6922 H   0  0  0  0  0
    2.2171   -2.6253    0.7598 H   0  0  0  0  0
    3.5078   -2.6183    1.9707 H   0  0  0  0  0
    5.1003   -6.3704   -0.9483 H   0  0  0  0  0
    5.5632   -5.3673   -3.6448 H   0  0  0  0  0
    5.3085   -3.2483   -4.9379 H   0  0  0  0  0
    4.4702   -1.1964   -3.8781 H   0  0  0  0  0
    4.9757   -3.9077    3.0420 H   0  0  0  0  0
    6.3105   -4.8399    2.2975 H   0  0  0  0  0
    5.4790   -5.4557    3.7462 H   0  0  0  0  0
    7.0712    1.4457   -1.0916 H   0  0  0  0  0
    8.0755    2.8824   -0.9716 H   0  0  0  0  0
    8.2005    1.7938   -3.3011 H   0  0  0  0  0
    6.4766    2.0206   -3.4649 H   0  0  0  0  0
    6.4718    5.7311   -3.4948 H   0  0  0  0  0
    5.4792    4.2997   -3.5935 H   0  0  0  0  0
    7.0843    5.1205   -1.0981 H   0  0  0  0  0
    5.3427    5.3131   -1.3136 H   0  0  0  0  0
    8.3467    6.3822   -4.0289 H   0  0  0  0  0
   10.6508    7.1949   -3.8719 H   0  0  0  0  0
   12.4820    5.5992   -3.2782 H   0  0  0  0  0
   11.8524    3.2245   -2.8262 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 21  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 16  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 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
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 12 13  2  0  0  0
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 13 14  1  0  0  0
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 21 22  2  0  0  0
 23 28  1  0  0  0
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 24 25  1  0  0  0
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 25 26  1  0  0  0
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 26 27  1  0  0  0
 26 29  1  0  0  0
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 28 61  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL251801

>  <PubChem CID>
44447023

>  <Formula>
C26H31N5O2S

>  <Molecular Weight>
477.627000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)S(=O)C)C(=O)N5CCN(CC5)C6=CC=CC=N6

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)S(=O)C)C(=O)N5CCN(CC5)C6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C26H31N5O2S/c1-29-16-17(26(32)31-12-10-30(11-13-31)23-8-3-4-9-27-23)14-19-18-6-5-7-21-24(18)20(15-22(19)29)25(28-21)34(2)33/h3-9,17,19,22,28H,10-16H2,1-2H3/t17-,19-,22-,34?/m1/s1

>  <InChI Key>
HVBWRNGARSBLLO-AREQPRTKSA-N

