
 CHEMBL1259129

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.2685    0.1262   -3.4002 C   0  0  0  0  0
    2.5107   -0.6345   -3.4517 N   0  0  0  0  0
    2.4377   -1.8409   -2.6073 C   0  0  0  0  0
    3.5657   -2.8730   -2.8740 C   0  0  0  0  0
    4.7240   -2.3761   -3.6481 N   0  0  0  0  0
    4.1962   -1.8309   -4.9208 C   0  0  0  0  0
    2.8963   -0.9789   -4.8257 C   0  0  0  0  0
    5.5384   -1.3826   -2.9011 C   0  0  0  0  0
    6.8031   -0.8504   -3.6254 C   0  0  0  0  0
    7.6763   -1.8189   -4.3901 C   0  0  0  0  0
    8.2273   -1.3251   -5.5991 C   0  0  0  0  0
    9.0399   -2.1093   -6.4142 C   0  0  0  0  0
    9.3349   -3.4052   -6.0305 C   0  0  0  0  0
    8.8221   -3.8989   -4.8301 C   0  0  0  0  0
    7.9975   -3.1223   -3.9840 C   0  0  0  0  0
    7.4630   -4.0123   -2.5371 S   0  0  0  0  0
    6.8855   -2.8824   -1.2992 C   0  0  0  0  0
    5.9829   -1.8356   -1.5149 C   0  0  0  0  0
    5.4719   -1.1280   -0.4018 C   0  0  0  0  0
    5.8335   -1.4450    0.9144 C   0  0  0  0  0
    6.7535   -2.4718    1.1171 C   0  0  0  0  0
    7.2633   -3.1812    0.0237 C   0  0  0  0  0
    5.2315   -0.6800    2.0710 C   0  0  0  0  0
    3.7552   -0.8459    2.1675 C   0  0  0  0  0
    2.8379   -0.0531    1.6459 N   0  0  0  0  0
    1.6230   -0.6075    1.9573 N   0  0  0  0  0
    1.7760   -1.7161    2.6649 N   0  0  0  0  0
    3.1033   -1.8669    2.8027 N   0  0  0  0  0
    3.6168   -2.9848    3.5414 C   0  0  0  0  0
    1.3677    1.0610   -3.9628 H   0  0  0  0  0
    1.0294    0.4030   -2.3673 H   0  0  0  0  0
    0.4219   -0.4350   -3.8117 H   0  0  0  0  0
    1.4757   -2.3527   -2.7433 H   0  0  0  0  0
    2.4923   -1.5252   -1.5585 H   0  0  0  0  0
    3.8768   -3.3372   -1.9314 H   0  0  0  0  0
    3.1312   -3.7028   -3.4497 H   0  0  0  0  0
    4.9608   -1.2670   -5.4646 H   0  0  0  0  0
    3.9794   -2.6891   -5.5717 H   0  0  0  0  0
    3.0532   -0.0562   -5.3972 H   0  0  0  0  0
    2.0831   -1.5299   -5.3160 H   0  0  0  0  0
    4.9285   -0.4840   -2.7452 H   0  0  0  0  0
    6.4555   -0.0777   -4.3262 H   0  0  0  0  0
    7.4533   -0.3135   -2.9190 H   0  0  0  0  0
    8.0075   -0.3086   -5.9225 H   0  0  0  0  0
    9.4329   -1.7078   -7.3442 H   0  0  0  0  0
    9.9591   -4.0359   -6.6567 H   0  0  0  0  0
    9.0720   -4.9237   -4.5573 H   0  0  0  0  0
    4.7583   -0.3185   -0.5699 H   0  0  0  0  0
    7.0770   -2.7455    2.1180 H   0  0  0  0  0
    7.9561   -3.9996    0.2168 H   0  0  0  0  0
    5.4671    0.3838    1.9378 H   0  0  0  0  0
    5.7104   -0.9687    3.0138 H   0  0  0  0  0
    4.6749   -2.8398    3.7637 H   0  0  0  0  0
    3.4804   -3.8877    2.9414 H   0  0  0  0  0
    3.0618   -3.0681    4.4805 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
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 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
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 23 24  1  0  0  0
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 24 28  1  0  0  0
 24 25  2  0  0  0
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 29 53  1  0  0  0
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 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1259129

>  <PubChem CID>
49781891

>  <Formula>
C22H26N6S

>  <Molecular Weight>
406.552000

>  <IUPAC Name>
1-methyl-4-[3-[(1-methyltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)CC5=NN=NN5C

>  <Isomeric SMILES>
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)CC5=NN=NN5C

>  <InChI Std. ID>
InChI=1S/C22H26N6S/c1-26-9-11-28(12-10-26)19-15-17-5-3-4-6-20(17)29-21-8-7-16(13-18(19)21)14-22-23-24-25-27(22)2/h3-8,13,19H,9-12,14-15H2,1-2H3

>  <InChI Key>
AKYWUMKVNYAANP-UHFFFAOYSA-N

