
 CHEMBL249111

 69 74  0  0  0  0  0  0  0  0999 V2000
    2.5361   -1.2866    1.0325 C   0  0  0  0  0
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   14.4762    1.8201    4.2659 N   0  0  0  0  0
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   15.7510    1.2615    6.1811 N   0  0  0  0  0
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    3.0958    3.5276    0.2168 C   0  0  0  0  0
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    5.2363    4.6889    0.4473 O   0  0  0  0  0
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    3.1748   -2.0222    0.5367 H   0  0  0  0  0
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    5.1602   -0.7274    1.1953 H   0  0  0  0  0
    4.9098   -0.8330   -0.5656 H   0  0  0  0  0
    6.9634    0.3796   -1.0026 H   0  0  0  0  0
    6.9741    0.7826    2.0202 H   0  0  0  0  0
    9.1927    1.8866    1.6497 H   0  0  0  0  0
    9.2034    1.3092   -0.0066 H   0  0  0  0  0
    9.4023   -0.2482    2.5799 H   0  0  0  0  0
    7.9636   -1.7233    2.0550 H   0  0  0  0  0
    9.1301   -2.3663    0.9614 H   0  0  0  0  0
    7.1008   -1.8325   -1.9055 H   0  0  0  0  0
    8.2888   -2.8524   -1.1203 H   0  0  0  0  0
    8.7336   -1.1978   -1.6036 H   0  0  0  0  0
   13.2449   -0.1978    0.1488 H   0  0  0  0  0
   13.9315   -0.2027    1.7772 H   0  0  0  0  0
   14.4759    1.9304    0.5364 H   0  0  0  0  0
   12.7616    2.2291    0.2948 H   0  0  0  0  0
   12.0812    2.6644    4.0054 H   0  0  0  0  0
   11.2853    2.7064    2.4475 H   0  0  0  0  0
   12.5202    0.1918    3.7125 H   0  0  0  0  0
   10.8183    0.5595    3.5566 H   0  0  0  0  0
   17.6912    3.8669    2.9675 H   0  0  0  0  0
   15.5499    3.7452    1.6669 H   0  0  0  0  0
    7.1429    2.7318   -0.3378 H   0  0  0  0  0
    6.9640    3.1143    1.3834 H   0  0  0  0  0
    2.5103    4.4382    0.1478 H   0  0  0  0  0
    1.3343    2.3155    0.0226 H   0  0  0  0  0
    5.2962    6.7214    0.6291 H   0  0  0  0  0
    3.9164    5.9622    1.4332 H   0  0  0  0  0
    3.9632    6.1288   -0.3662 H   0  0  0  0  0
  1  2  1  0  0  0
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 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL249111

>  <PubChem CID>
44441679

>  <Formula>
C27H32N6O3S

>  <Molecular Weight>
520.652000

>  <IUPAC Name>
1-[(3R,4aR,10aR)-6-methoxy-1-methyl-3-[4-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazine-1-carbonyl]-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-9-yl]ethanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(=O)C1=C2CC3C(CC(CN3C)C(=O)N4CCN(CC4)C5=NC6=NSN=C6C=C5)CC2=C(C=C1)OC

>  <Isomeric SMILES>
CC(=O)C1=C2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)N4CCN(CC4)C5=NC6=NSN=C6C=C5)CC2=C(C=C1)OC

>  <InChI Std. ID>
InChI=1S/C27H32N6O3S/c1-16(34)19-4-6-24(36-3)21-13-17-12-18(15-31(2)23(17)14-20(19)21)27(35)33-10-8-32(9-11-33)25-7-5-22-26(28-25)30-37-29-22/h4-7,17-18,23H,8-15H2,1-3H3/t17-,18-,23-/m1/s1

>  <InChI Key>
GBBWPPZDGCIUKR-PMAPCBKXSA-N

