
 trazodone

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.6770    1.0120   -0.5909 C   0  0  0  0  0
   -0.8691    0.9222   -0.6697 C   0  0  0  0  0
   -1.3337   -0.4061   -1.1478 N   0  0  0  0  0
   -0.6359   -1.5520   -0.5182 C   0  0  0  0  0
    0.8950   -1.3515   -0.4842 C   0  0  0  0  0
    1.3476   -0.0893    0.1410 N   0  0  0  0  0
    1.0473   -0.0038    1.5835 C   0  0  0  0  0
    1.7817   -1.0553    2.4252 C   0  0  0  0  0
    1.5880   -0.8251    3.9246 C   0  0  0  0  0
    0.2240   -1.0293    4.3542 N   0  0  0  0  0
   -0.3573   -2.2522    4.7336 C   0  0  0  0  0
    0.1858   -3.3438    4.7871 O   0  0  0  0  0
   -1.6669   -1.9399    5.0139 N   0  0  0  0  0
   -2.6749   -2.7556    5.4475 C   0  0  0  0  0
   -3.8924   -2.2288    5.6562 C   0  0  0  0  0
   -4.1194   -0.8148    5.4112 C   0  0  0  0  0
   -3.1320   -0.0099    4.9827 C   0  0  0  0  0
   -1.7978   -0.6098    4.7710 C   0  0  0  0  0
   -0.7157   -0.0141    4.3721 N   0  0  0  0  0
   -2.7247   -0.5221   -1.3465 C   0  0  0  0  0
   -3.4667   -1.6433   -0.9352 C   0  0  0  0  0
   -4.8451   -1.7347   -1.1606 C   0  0  0  0  0
   -5.5274   -0.7176   -1.8146 C   0  0  0  0  0
   -4.8200    0.3932   -2.2553 C   0  0  0  0  0
   -3.4399    0.4800   -2.0299 C   0  0  0  0  0
   -5.7063   -3.1257   -0.6201 Cl  0  0  0  0  0
    1.0751    1.0256   -1.6148 H   0  0  0  0  0
    0.9638    1.9779   -0.1565 H   0  0  0  0  0
   -1.1868    1.7226   -1.3455 H   0  0  0  0  0
   -1.3062    1.1308    0.3146 H   0  0  0  0  0
   -1.0053   -1.7073    0.5031 H   0  0  0  0  0
   -0.8277   -2.4654   -1.0948 H   0  0  0  0  0
    1.3694   -2.2141   -0.0044 H   0  0  0  0  0
    1.2690   -1.3669   -1.5174 H   0  0  0  0  0
   -0.0287   -0.0731    1.7690 H   0  0  0  0  0
    1.3652    0.9854    1.9382 H   0  0  0  0  0
    2.8548   -1.0146    2.2021 H   0  0  0  0  0
    1.4321   -2.0627    2.1737 H   0  0  0  0  0
    1.8962    0.1857    4.2130 H   0  0  0  0  0
    2.2169   -1.5360    4.4725 H   0  0  0  0  0
   -2.4367   -3.8014    5.6084 H   0  0  0  0  0
   -4.7199   -2.8382    6.0049 H   0  0  0  0  0
   -5.1180   -0.4244    5.5835 H   0  0  0  0  0
   -3.2588    1.0455    4.7866 H   0  0  0  0  0
   -2.9922   -2.4701   -0.4174 H   0  0  0  0  0
   -6.5962   -0.7899   -1.9926 H   0  0  0  0  0
   -5.3321    1.1906   -2.7874 H   0  0  0  0  0
   -2.9247    1.3461   -2.4357 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 19  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
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 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
trazodone

>  <PubChem CID>
5533

>  <Formula>
C19H22ClN5O

>  <Molecular Weight>
371.869000

>  <IUPAC Name>
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2

>  <InChI Key>
PHLBKPHSAVXXEF-UHFFFAOYSA-N

