
 Clorotepine

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.0749   -1.7243   -0.6288 C   0  0  0  0  0
    1.4169   -1.7125   -0.0509 N   0  0  0  0  0
    2.2961   -2.7026   -0.6984 C   0  0  0  0  0
    2.7416   -2.3459   -2.1351 C   0  0  0  0  0
    3.2661   -0.9883   -2.3123 N   0  0  0  0  0
    2.5330    0.0298   -1.5576 C   0  0  0  0  0
    2.0374   -0.3807   -0.1482 C   0  0  0  0  0
    4.7235   -0.8080   -2.4966 C   0  0  0  0  0
    5.0929   -0.8642   -4.0015 C   0  0  0  0  0
    4.7282   -2.1515   -4.6948 C   0  0  0  0  0
    3.6494   -2.1730   -5.5977 C   0  0  0  0  0
    3.2619   -3.3590   -6.2191 C   0  0  0  0  0
    3.9472   -4.5367   -5.9453 C   0  0  0  0  0
    5.0226   -4.5232   -5.0557 C   0  0  0  0  0
    5.4178   -3.3366   -4.4206 C   0  0  0  0  0
    6.8645   -3.3809   -3.4030 S   0  0  0  0  0
    6.4146   -2.7046   -1.8107 C   0  0  0  0  0
    5.5982   -1.5929   -1.5200 C   0  0  0  0  0
    5.5839   -1.1193   -0.1811 C   0  0  0  0  0
    6.2785   -1.7556    0.8436 C   0  0  0  0  0
    7.0310   -2.8802    0.5667 C   0  0  0  0  0
    7.1063   -3.3371   -0.7494 C   0  0  0  0  0
    6.2050   -1.1370    2.4454 Cl  0  0  0  0  0
   -0.5754   -1.0276   -0.0884 H   0  0  0  0  0
   -0.3775   -2.7163   -0.5206 H   0  0  0  0  0
    0.0544   -1.4541   -1.6891 H   0  0  0  0  0
    1.8094   -3.6860   -0.7044 H   0  0  0  0  0
    3.1859   -2.8274   -0.0698 H   0  0  0  0  0
    3.4439   -3.1139   -2.4680 H   0  0  0  0  0
    1.8740   -2.4474   -2.7993 H   0  0  0  0  0
    3.1017    0.9636   -1.4759 H   0  0  0  0  0
    1.6507    0.2903   -2.1565 H   0  0  0  0  0
    2.8818   -0.3621    0.5487 H   0  0  0  0  0
    1.3456    0.3837    0.2280 H   0  0  0  0  0
    4.9545    0.2430   -2.2626 H   0  0  0  0  0
    4.5833   -0.0340   -4.5117 H   0  0  0  0  0
    6.1616   -0.6568   -4.1443 H   0  0  0  0  0
    3.0950   -1.2604   -5.8092 H   0  0  0  0  0
    2.4263   -3.3611   -6.9136 H   0  0  0  0  0
    3.6538   -5.4640   -6.4300 H   0  0  0  0  0
    5.5603   -5.4507   -4.8694 H   0  0  0  0  0
    5.0165   -0.2245    0.0624 H   0  0  0  0  0
    7.5811   -3.3904    1.3520 H   0  0  0  0  0
    7.7425   -4.2004   -0.9472 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  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 42  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
Clorotepine

>  <PubChem CID>
1238

>  <Formula>
C19H21ClN2S

>  <Molecular Weight>
344.901000

>  <IUPAC Name>
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3

>  <InChI Key>
XRYLGRGAWQSVQW-UHFFFAOYSA-N

