
 loxapine

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.3789    0.9803    0.2806 C   0  0  0  0  0
    0.9974    0.8364   -1.1222 N   0  0  0  0  0
    1.6801    1.8213   -1.9832 C   0  0  0  0  0
    3.1886    1.5776   -2.2236 C   0  0  0  0  0
    3.4686    0.1943   -2.6420 N   0  0  0  0  0
    2.7981   -0.8302   -1.8183 C   0  0  0  0  0
    1.2973   -0.5187   -1.6370 C   0  0  0  0  0
    4.1979   -0.1683   -3.7801 C   0  0  0  0  0
    4.0404   -1.3763   -4.2563 N   0  0  0  0  0
    4.6881   -1.8533   -5.4046 C   0  0  0  0  0
    5.1226   -3.1825   -5.4021 C   0  0  0  0  0
    5.7042   -3.7529   -6.5385 C   0  0  0  0  0
    5.8383   -3.0019   -7.7052 C   0  0  0  0  0
    5.4004   -1.6791   -7.7319 C   0  0  0  0  0
    4.8442   -1.1101   -6.5824 C   0  0  0  0  0
    4.4671    0.2136   -6.6506 O   0  0  0  0  0
    5.1889    0.9987   -5.7849 C   0  0  0  0  0
    5.1472    0.8153   -4.3990 C   0  0  0  0  0
    6.0031    1.5632   -3.5820 C   0  0  0  0  0
    6.8279    2.5333   -4.1472 C   0  0  0  0  0
    6.8202    2.7600   -5.5249 C   0  0  0  0  0
    6.0010    1.9867   -6.3469 C   0  0  0  0  0
    7.8556    3.4719   -3.1363 Cl  0  0  0  0  0
    0.8348    0.2576    0.8989 H   0  0  0  0  0
    1.1028    1.9746    0.6492 H   0  0  0  0  0
    2.4498    0.8408    0.4590 H   0  0  0  0  0
    1.5357    2.8321   -1.5826 H   0  0  0  0  0
    1.1736    1.8175   -2.9575 H   0  0  0  0  0
    3.5075    2.3035   -2.9785 H   0  0  0  0  0
    3.7538    1.7895   -1.3087 H   0  0  0  0  0
    2.8866   -1.8357   -2.2430 H   0  0  0  0  0
    3.2973   -0.8713   -0.8432 H   0  0  0  0  0
    0.7974   -0.6259   -2.6087 H   0  0  0  0  0
    0.8402   -1.2729   -0.9841 H   0  0  0  0  0
    4.9958   -3.7790   -4.5027 H   0  0  0  0  0
    6.0390   -4.7867   -6.5131 H   0  0  0  0  0
    6.2815   -3.4477   -8.5922 H   0  0  0  0  0
    5.5036   -1.0876   -8.6370 H   0  0  0  0  0
    6.0215    1.3875   -2.5097 H   0  0  0  0  0
    7.4617    3.5207   -5.9625 H   0  0  0  0  0
    6.0119    2.1342   -7.4238 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 18  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
loxapine

>  <PubChem CID>
3964

>  <Formula>
C18H18ClN3O

>  <Molecular Weight>
327.812000

>  <IUPAC Name>
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

>  <InChI Key>
XJGVXQDUIWGIRW-UHFFFAOYSA-N

