
 diazepam

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.9062    0.0367    0.0135 C   0  0  0  0  0
    2.3568    0.0263    0.1502 N   0  0  0  0  0
    2.9787   -1.2285    0.1218 C   0  0  0  0  0
    2.3356   -2.2806    0.0561 O   0  0  0  0  0
    4.5001   -1.2511    0.0716 C   0  0  0  0  0
    5.0318   -0.8176    1.3593 N   0  0  0  0  0
    4.9048    0.4262    1.6785 C   0  0  0  0  0
    4.3040    1.4596    0.7848 C   0  0  0  0  0
    3.0679    1.2675    0.1352 C   0  0  0  0  0
    2.5210    2.3616   -0.5632 C   0  0  0  0  0
    3.2005    3.5804   -0.6607 C   0  0  0  0  0
    4.4419    3.7289   -0.0575 C   0  0  0  0  0
    4.9973    2.6786    0.6631 C   0  0  0  0  0
    5.2860    5.2203   -0.1892 Cl  0  0  0  0  0
    5.4028    0.8419    3.0297 C   0  0  0  0  0
    4.7423    1.8244    3.7787 C   0  0  0  0  0
    5.2305    2.1898    5.0352 C   0  0  0  0  0
    6.3684    1.5697    5.5512 C   0  0  0  0  0
    7.0167    0.5769    4.8173 C   0  0  0  0  0
    6.5329    0.2089    3.5611 C   0  0  0  0  0
    0.4765    0.8946    0.5407 H   0  0  0  0  0
    0.4660   -0.8671    0.4467 H   0  0  0  0  0
    0.6475    0.0695   -1.0496 H   0  0  0  0  0
    4.8179   -2.2850   -0.1030 H   0  0  0  0  0
    4.8791   -0.6655   -0.7734 H   0  0  0  0  0
    1.5726    2.2772   -1.0886 H   0  0  0  0  0
    2.7594    4.3996   -1.2239 H   0  0  0  0  0
    5.9668    2.8119    1.1388 H   0  0  0  0  0
    3.8386    2.3007    3.4091 H   0  0  0  0  0
    4.7178    2.9515    5.6175 H   0  0  0  0  0
    6.7438    1.8516    6.5320 H   0  0  0  0  0
    7.8952    0.0830    5.2253 H   0  0  0  0  0
    7.0380   -0.5733    2.9986 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 28  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 19 32  1  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
diazepam

>  <PubChem CID>
3016

>  <Formula>
C16H13ClN2O

>  <Molecular Weight>
284.743000

>  <IUPAC Name>
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

>  <Isomeric SMILES>
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

>  <InChI Key>
AAOVKJBEBIDNHE-UHFFFAOYSA-N

