
 ISOCLOZAPINE

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.6762    0.8627    0.4599 C   0  0  0  0  0
    1.1657    0.6594   -0.8939 N   0  0  0  0  0
    1.6953    1.6624   -1.8391 C   0  0  0  0  0
    3.1880    1.5151   -2.2139 C   0  0  0  0  0
    3.5315    0.1424   -2.6178 N   0  0  0  0  0
    2.9968   -0.9077   -1.7296 C   0  0  0  0  0
    1.5035   -0.6843   -1.4123 C   0  0  0  0  0
    4.2542   -0.1962   -3.7728 C   0  0  0  0  0
    4.1307   -1.4152   -4.2234 N   0  0  0  0  0
    4.7284   -1.9203   -5.3870 C   0  0  0  0  0
    5.1381   -3.2603   -5.3425 C   0  0  0  0  0
    5.6289   -3.9080   -6.4767 C   0  0  0  0  0
    5.6952   -3.2249   -7.6854 C   0  0  0  0  0
    5.2825   -1.8932   -7.7533 C   0  0  0  0  0
    4.8020   -1.2261   -6.6112 C   0  0  0  0  0
    4.5174    0.1617   -6.7035 N   0  0  0  0  0
    5.1251    1.0593   -5.7993 C   0  0  0  0  0
    5.1411    0.8350   -4.4135 C   0  0  0  0  0
    5.9534    1.6208   -3.5808 C   0  0  0  0  0
    6.6824    2.6775   -4.1161 C   0  0  0  0  0
    6.6233    2.9555   -5.4774 C   0  0  0  0  0
    5.8561    2.1435   -6.3158 C   0  0  0  0  0
    7.6485    3.6577   -3.0843 Cl  0  0  0  0  0
    1.2450    0.1227    1.1433 H   0  0  0  0  0
    1.3742    1.8465    0.8359 H   0  0  0  0  0
    2.7663    0.7952    0.5313 H   0  0  0  0  0
    1.5170    2.6728   -1.4496 H   0  0  0  0  0
    1.1016    1.5960   -2.7606 H   0  0  0  0  0
    3.3811    2.2312   -3.0190 H   0  0  0  0  0
    3.8156    1.8001   -1.3619 H   0  0  0  0  0
    3.1030   -1.9114   -2.1555 H   0  0  0  0  0
    3.5851   -0.9093   -0.8046 H   0  0  0  0  0
    0.9231   -0.8452   -2.3307 H   0  0  0  0  0
    1.1589   -1.4505   -0.7074 H   0  0  0  0  0
    5.0552   -3.8044   -4.4050 H   0  0  0  0  0
    5.9441   -4.9458   -6.4142 H   0  0  0  0  0
    6.0735   -3.7245   -8.5733 H   0  0  0  0  0
    5.3630   -1.3704   -8.7021 H   0  0  0  0  0
    4.5117    0.4914   -7.6609 H   0  0  0  0  0
    6.0047    1.4070   -2.5169 H   0  0  0  0  0
    7.1905    3.7820   -5.8976 H   0  0  0  0  0
    5.8641    2.3412   -7.3849 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
 16 39  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 40  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
ISOCLOZAPINE

>  <PubChem CID>
16104

>  <Formula>
C18H19ClN4

>  <Molecular Weight>
326.828000

>  <IUPAC Name>
8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)Cl

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-12-13(19)6-7-15(14)20-16-4-2-3-5-17(16)21-18/h2-7,12,20H,8-11H2,1H3

>  <InChI Key>
APOMSSAGEAOUGO-UHFFFAOYSA-N

