
 ISOLOXAPINE

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.4113    0.9211    0.3111 C   0  0  0  0  0
    1.0062    0.7768   -1.0850 N   0  0  0  0  0
    1.6688    1.7671   -1.9566 C   0  0  0  0  0
    3.1747    1.5343   -2.2209 C   0  0  0  0  0
    3.4575    0.1532   -2.6431 N   0  0  0  0  0
    2.8043   -0.8785   -1.8145 C   0  0  0  0  0
    1.3054   -0.5748   -1.6070 C   0  0  0  0  0
    4.1959   -0.2004   -3.7783 C   0  0  0  0  0
    4.0468   -1.4076   -4.2590 N   0  0  0  0  0
    4.7009   -1.8762   -5.4074 C   0  0  0  0  0
    4.8525   -1.1251   -6.5825 C   0  0  0  0  0
    5.4120   -1.6839   -7.7353 C   0  0  0  0  0
    5.8583   -3.0042   -7.7128 C   0  0  0  0  0
    5.7256   -3.7556   -6.5458 C   0  0  0  0  0
    5.1420   -3.2024   -5.4059 C   0  0  0  0  0
    6.2791   -5.3855   -6.5165 Cl  0  0  0  0  0
    4.4671    0.1963   -6.6447 O   0  0  0  0  0
    5.1832    0.9822   -5.7738 C   0  0  0  0  0
    5.9917    1.9768   -6.3298 C   0  0  0  0  0
    6.8082    2.7494   -5.5041 C   0  0  0  0  0
    6.8215    2.5228   -4.1277 C   0  0  0  0  0
    5.9939    1.5445   -3.5714 C   0  0  0  0  0
    5.1406    0.7932   -4.3910 C   0  0  0  0  0
    0.8817    0.1944    0.9375 H   0  0  0  0  0
    1.1361    1.9132    0.6859 H   0  0  0  0  0
    2.4858    0.7870    0.4706 H   0  0  0  0  0
    1.5234    2.7769   -1.5528 H   0  0  0  0  0
    1.1464    1.7606   -2.9225 H   0  0  0  0  0
    3.4753    2.2609   -2.9821 H   0  0  0  0  0
    3.7526    1.7512   -1.3151 H   0  0  0  0  0
    2.8897   -1.8807   -2.2480 H   0  0  0  0  0
    3.3195   -0.9235   -0.8480 H   0  0  0  0  0
    0.7898   -0.6835   -2.5708 H   0  0  0  0  0
    0.8638   -1.3330   -0.9487 H   0  0  0  0  0
    5.5128   -1.0871   -8.6369 H   0  0  0  0  0
    6.3062   -3.4399   -8.6016 H   0  0  0  0  0
    5.0177   -3.7988   -4.5065 H   0  0  0  0  0
    6.0032    2.1298   -7.4055 H   0  0  0  0  0
    7.4488    3.5141   -5.9366 H   0  0  0  0  0
    7.4763    3.1087   -3.4871 H   0  0  0  0  0
    6.0161    1.3678   -2.4994 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 23  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 37  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
ISOLOXAPINE

>  <PubChem CID>
10381810

>  <Formula>
C18H18ClN3O

>  <Molecular Weight>
327.812000

>  <IUPAC Name>
3-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=C(C=CC(=C3)Cl)OC4=CC=CC=C42

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)OC4=CC=CC=C42

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

>  <InChI Key>
AWHNHDGHHNGACT-UHFFFAOYSA-N

