
 zotepine

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.7203   -0.9167    1.3255 C   0  0  0  0  0
    3.1630    0.1511    0.4935 N   0  0  0  0  0
    1.7182    0.2511    0.7199 C   0  0  0  0  0
    3.8004    1.4572    0.7550 C   0  0  0  0  0
    5.3058    1.5050    0.4492 C   0  0  0  0  0
    5.7638    2.8518    0.6121 O   0  0  0  0  0
    7.1051    3.1204    0.3936 C   0  0  0  0  0
    8.0539    2.1859    0.1764 C   0  0  0  0  0
    9.4957    2.4016   -0.0470 C   0  0  0  0  0
   10.3880    1.5591    0.6368 C   0  0  0  0  0
   11.7649    1.6557    0.4290 C   0  0  0  0  0
   12.2665    2.5852   -0.4763 C   0  0  0  0  0
   11.3919    3.4221   -1.1705 C   0  0  0  0  0
   10.0083    3.3397   -0.9604 C   0  0  0  0  0
    8.9534    4.4534   -1.8822 S   0  0  0  0  0
    8.1584    5.2677   -0.4992 C   0  0  0  0  0
    7.3917    4.5772    0.4621 C   0  0  0  0  0
    6.8256    5.3108    1.5229 C   0  0  0  0  0
    7.0188    6.6884    1.6222 C   0  0  0  0  0
    7.7687    7.3657    0.6678 C   0  0  0  0  0
    8.3352    6.6574   -0.3917 C   0  0  0  0  0
    6.3219    7.5577    2.9337 Cl  0  0  0  0  0
    4.7659   -1.1117    1.0666 H   0  0  0  0  0
    3.1891   -1.8594    1.1511 H   0  0  0  0  0
    3.6614   -0.6820    2.3945 H   0  0  0  0  0
    1.2236   -0.6947    0.4723 H   0  0  0  0  0
    1.2762    1.0135    0.0694 H   0  0  0  0  0
    1.4803    0.5025    1.7598 H   0  0  0  0  0
    3.6375    1.7729    1.7943 H   0  0  0  0  0
    3.3168    2.2227    0.1334 H   0  0  0  0  0
    5.4853    1.1789   -0.5830 H   0  0  0  0  0
    5.8408    0.8553    1.1505 H   0  0  0  0  0
    7.7916    1.1327    0.1609 H   0  0  0  0  0
   10.0153    0.8203    1.3432 H   0  0  0  0  0
   12.4432    1.0007    0.9701 H   0  0  0  0  0
   13.3378    2.6590   -0.6448 H   0  0  0  0  0
   11.7990    4.1418   -1.8770 H   0  0  0  0  0
    6.2280    4.8007    2.2743 H   0  0  0  0  0
    7.9176    8.4403    0.7404 H   0  0  0  0  0
    8.9220    7.1963   -1.1326 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 26  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 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7 17  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
zotepine

>  <PubChem CID>
5736

>  <Formula>
C18H18ClNOS

>  <Molecular Weight>
331.858000

>  <IUPAC Name>
2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl

>  <Isomeric SMILES>
CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

>  <InChI Key>
HDOZVRUNCMBHFH-UHFFFAOYSA-N

