
 CHEMBL1259062

 57 61  0  0  0  0  0  0  0  0999 V2000
    4.0233   -0.3681   -0.8431 C   0  0  0  0  0
    3.9679   -0.3306    0.6621 C   0  0  0  0  0
    4.8110    0.5868    1.3203 C   0  0  0  0  0
    4.8072    0.7018    2.7084 C   0  0  0  0  0
    3.9728   -0.1100    3.4633 C   0  0  0  0  0
    3.1502   -1.0419    2.8271 C   0  0  0  0  0
    3.1251   -1.1787    1.4222 C   0  0  0  0  0
    2.2087   -2.1771    0.8238 C   0  0  0  0  0
    2.6543   -3.1371   -0.0995 C   0  0  0  0  0
    1.7713   -4.0477   -0.7178 C   0  0  0  0  0
    0.4422   -4.0980   -0.2744 C   0  0  0  0  0
   -0.0189   -3.1631    0.6537 C   0  0  0  0  0
    0.8490   -2.2002    1.1753 C   0  0  0  0  0
   -0.6599   -5.3842   -0.8312 S   0  0  0  0  0
    0.1966   -6.8210   -0.1800 C   0  0  0  0  0
   -0.6122   -7.6926    0.5759 C   0  0  0  0  0
   -0.0909   -8.8444    1.1653 C   0  0  0  0  0
    1.2522   -9.1476    1.0059 C   0  0  0  0  0
    2.0653   -8.3013    0.2534 C   0  0  0  0  0
    1.5622   -7.1262   -0.3560 C   0  0  0  0  0
    2.5895   -6.3494   -1.1769 C   0  0  0  0  0
    2.2301   -4.9909   -1.8363 C   0  0  0  0  0
    3.3268   -4.3874   -2.6694 N   0  0  0  0  0
    3.8567   -5.2938   -3.7148 C   0  0  0  0  0
    2.8943   -5.5566   -4.9008 C   0  0  0  0  0
    2.3904   -4.3410   -5.5699 N   0  0  0  0  0
    1.9086   -3.3789   -4.5610 C   0  0  0  0  0
    2.8701   -3.1518   -3.3686 C   0  0  0  0  0
    3.4076   -3.7396   -6.4316 C   0  0  0  0  0
    4.4659    0.5497   -1.2460 H   0  0  0  0  0
    3.0202   -0.4427   -1.2730 H   0  0  0  0  0
    4.6391   -1.2070   -1.1808 H   0  0  0  0  0
    5.4736    1.2304    0.7447 H   0  0  0  0  0
    5.4546    1.4249    3.1969 H   0  0  0  0  0
    3.9616   -0.0260    4.5465 H   0  0  0  0  0
    2.5189   -1.6780    3.4459 H   0  0  0  0  0
    3.7082   -3.1660   -0.3723 H   0  0  0  0  0
   -1.0545   -3.1790    0.9855 H   0  0  0  0  0
    0.4544   -1.4704    1.8794 H   0  0  0  0  0
   -1.6690   -7.4741    0.7193 H   0  0  0  0  0
   -0.7348   -9.4979    1.7475 H   0  0  0  0  0
    1.6697  -10.0418    1.4615 H   0  0  0  0  0
    3.1159   -8.5651    0.1355 H   0  0  0  0  0
    3.4729   -6.1971   -0.5400 H   0  0  0  0  0
    2.8798   -7.0516   -1.9671 H   0  0  0  0  0
    1.3937   -5.1683   -2.5192 H   0  0  0  0  0
    4.1954   -6.2439   -3.2923 H   0  0  0  0  0
    4.7786   -4.8429   -4.1060 H   0  0  0  0  0
    3.3870   -6.2090   -5.6324 H   0  0  0  0  0
    2.0298   -6.1284   -4.5409 H   0  0  0  0  0
    1.6860   -2.4140   -5.0342 H   0  0  0  0  0
    0.9440   -3.7383   -4.1819 H   0  0  0  0  0
    3.7660   -2.6289   -3.7288 H   0  0  0  0  0
    2.4020   -2.4431   -2.6794 H   0  0  0  0  0
    2.9984   -2.8657   -6.9514 H   0  0  0  0  0
    3.7132   -4.4467   -7.2106 H   0  0  0  0  0
    4.3037   -3.4212   -5.8895 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 22  1  0  0  0
 10 11  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1259062

>  <PubChem CID>
49781676

>  <Formula>
C26H28N2S

>  <Molecular Weight>
400.584000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1C2=CC3=C(C=C2)SC4=CC=CC=C4CC3N5CCN(CC5)C

>  <Isomeric SMILES>
CC1=CC=CC=C1C2=CC3=C(C=C2)SC4=CC=CC=C4CC3N5CCN(CC5)C

>  <InChI Std. ID>
InChI=1S/C26H28N2S/c1-19-7-3-5-9-22(19)20-11-12-26-23(17-20)24(28-15-13-27(2)14-16-28)18-21-8-4-6-10-25(21)29-26/h3-12,17,24H,13-16,18H2,1-2H3

>  <InChI Key>
FUZKHNSFTYISEL-UHFFFAOYSA-N

