
 CHEMBL1259231

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.8526    1.9862   -2.3144 C   0  0  0  0  0
    2.6212    0.7628   -2.5015 N   0  0  0  0  0
    2.1874   -0.3082   -1.5913 C   0  0  0  0  0
    2.8723   -1.6806   -1.8516 C   0  0  0  0  0
    3.8716   -1.7204   -2.9446 N   0  0  0  0  0
    3.2235   -1.1035   -4.1259 C   0  0  0  0  0
    2.5991    0.3050   -3.9010 C   0  0  0  0  0
    5.1532   -1.0487   -2.6034 C   0  0  0  0  0
    6.2593   -1.0834   -3.6923 C   0  0  0  0  0
    6.4559   -2.3651   -4.4613 C   0  0  0  0  0
    6.5652   -2.2481   -5.8688 C   0  0  0  0  0
    6.7424   -3.3600   -6.6883 C   0  0  0  0  0
    6.8321   -4.6158   -6.1152 C   0  0  0  0  0
    6.7470   -4.7435   -4.7281 C   0  0  0  0  0
    6.5632   -3.6312   -3.8756 C   0  0  0  0  0
    6.4896   -4.0819   -2.1618 S   0  0  0  0  0
    6.4593   -2.6768   -1.0837 C   0  0  0  0  0
    5.7728   -1.4775   -1.2812 C   0  0  0  0  0
    5.6499   -0.5650   -0.1938 C   0  0  0  0  0
    6.2378   -0.7896    1.0519 C   0  0  0  0  0
    6.9731   -1.9623    1.2102 C   0  0  0  0  0
    7.0693   -2.8912    0.1671 C   0  0  0  0  0
    6.0432    0.1221    2.1878 C   0  0  0  0  0
    5.9212   -0.1911    3.5344 C   0  0  0  0  0
    5.7172    1.0272    4.1981 C   0  0  0  0  0
    5.7133    2.0598    3.3587 N   0  0  0  0  0
    5.9381    1.4991    2.1499 N   0  0  0  0  0
    6.0599    2.3867    1.0162 C   0  0  0  0  0
    2.2399    2.7847   -2.9575 H   0  0  0  0  0
    1.9447    2.3430   -1.2823 H   0  0  0  0  0
    0.7897    1.8479   -2.5386 H   0  0  0  0  0
    1.0999   -0.4474   -1.6619 H   0  0  0  0  0
    2.4090   -0.0033   -0.5613 H   0  0  0  0  0
    3.2790   -2.0810   -0.9160 H   0  0  0  0  0
    2.0810   -2.3957   -2.1190 H   0  0  0  0  0
    3.9004   -1.0702   -4.9851 H   0  0  0  0  0
    2.4169   -1.7799   -4.4418 H   0  0  0  0  0
    3.1622    1.0273   -4.5052 H   0  0  0  0  0
    1.5707    0.2903   -4.2837 H   0  0  0  0  0
    4.9646    0.0250   -2.4932 H   0  0  0  0  0
    6.0166   -0.2850   -4.4086 H   0  0  0  0  0
    7.2323   -0.7923   -3.2714 H   0  0  0  0  0
    6.4977   -1.2698   -6.3421 H   0  0  0  0  0
    6.8089   -3.2417   -7.7659 H   0  0  0  0  0
    6.9685   -5.4962   -6.7362 H   0  0  0  0  0
    6.8257   -5.7462   -4.3078 H   0  0  0  0  0
    5.0335    0.3173   -0.3463 H   0  0  0  0  0
    7.4577   -2.1913    2.1569 H   0  0  0  0  0
    7.6099   -3.8176    0.3588 H   0  0  0  0  0
    5.9535   -1.1763    3.9750 H   0  0  0  0  0
    5.5657    1.2053    5.2535 H   0  0  0  0  0
    6.8232    2.0063    0.3353 H   0  0  0  0  0
    6.3592    3.3787    1.3668 H   0  0  0  0  0
    5.0851    2.4514    0.5257 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
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 28 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1259231

>  <PubChem CID>
49781234

>  <Formula>
C23H26N4S

>  <Molecular Weight>
390.549000

>  <IUPAC Name>
1-methyl-4-[3-(2-methylpyrazol-3-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C5=CC=NN5C

>  <Isomeric SMILES>
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C5=CC=NN5C

>  <InChI Std. ID>
InChI=1S/C23H26N4S/c1-25-11-13-27(14-12-25)21-16-18-5-3-4-6-22(18)28-23-8-7-17(15-19(21)23)20-9-10-24-26(20)2/h3-10,15,21H,11-14,16H2,1-2H3

>  <InChI Key>
AJESKKMIWNWSBT-UHFFFAOYSA-N

