
 clozapine

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.5627    0.8186    0.4016 C   0  0  0  0  0
    1.0893    0.6689   -0.9720 N   0  0  0  0  0
    1.6822    1.6795   -1.8723 C   0  0  0  0  0
    3.1786    1.4910   -2.2104 C   0  0  0  0  0
    3.4881    0.1193   -2.6412 N   0  0  0  0  0
    2.8955   -0.9340   -1.7939 C   0  0  0  0  0
    1.4003   -0.6707   -1.5166 C   0  0  0  0  0
    4.2344   -0.2152   -3.7827 C   0  0  0  0  0
    4.1238   -1.4351   -4.2365 N   0  0  0  0  0
    4.7415   -1.9332   -5.3928 C   0  0  0  0  0
    4.8118   -1.2364   -6.6173 C   0  0  0  0  0
    5.3095   -1.8919   -7.7576 C   0  0  0  0  0
    5.7438   -3.2173   -7.6845 C   0  0  0  0  0
    5.6797   -3.8943   -6.4727 C   0  0  0  0  0
    5.1726   -3.2655   -5.3388 C   0  0  0  0  0
    6.2201   -5.5261   -6.3775 Cl  0  0  0  0  0
    4.5099    0.1480   -6.7061 N   0  0  0  0  0
    5.1126    1.0472   -5.7977 C   0  0  0  0  0
    5.8482    2.1314   -6.3088 C   0  0  0  0  0
    6.6185    2.9366   -5.4680 C   0  0  0  0  0
    6.6831    2.6609   -4.1060 C   0  0  0  0  0
    5.9429    1.6015   -3.5804 C   0  0  0  0  0
    5.1267    0.8196   -4.4135 C   0  0  0  0  0
    1.0863    0.0752    1.0506 H   0  0  0  0  0
    1.2806    1.8018    0.7966 H   0  0  0  0  0
    2.6475    0.7135    0.5054 H   0  0  0  0  0
    1.5264    2.6845   -1.4582 H   0  0  0  0  0
    1.1123    1.6598   -2.8113 H   0  0  0  0  0
    3.4143    2.2223   -2.9887 H   0  0  0  0  0
    3.7910    1.7319   -1.3346 H   0  0  0  0  0
    2.9806   -1.9310   -2.2404 H   0  0  0  0  0
    3.4548   -0.9764   -0.8521 H   0  0  0  0  0
    0.8444   -0.7868   -2.4565 H   0  0  0  0  0
    1.0086   -1.4435   -0.8445 H   0  0  0  0  0
    5.3884   -1.3670   -8.7048 H   0  0  0  0  0
    6.1378   -3.7069   -8.5706 H   0  0  0  0  0
    5.0929   -3.8050   -4.4003 H   0  0  0  0  0
    4.5029    0.4872   -7.6597 H   0  0  0  0  0
    5.8587    2.3318   -7.3770 H   0  0  0  0  0
    7.1929    3.7627   -5.8845 H   0  0  0  0  0
    7.3046    3.2674   -3.4539 H   0  0  0  0  0
    5.9974    1.3871   -2.5161 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
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
clozapine

>  <PubChem CID>
135398737

>  <Formula>
C18H19ClN4

>  <Molecular Weight>
326.828000

>  <IUPAC Name>
3-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=C(C=CC(=C3)Cl)NC4=CC=CC=C42

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42

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

>  <InChI Key>
QZUDBNBUXVUHMW-UHFFFAOYSA-N

