
 4'-Chlorodiazepam

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.9066    0.0364    0.0278 C   0  0  0  0  0
    2.3576    0.0275    0.1618 N   0  0  0  0  0
    2.9793   -1.2276    0.1417 C   0  0  0  0  0
    2.3365   -2.2806    0.0894 O   0  0  0  0  0
    4.5006   -1.2507    0.0861 C   0  0  0  0  0
    5.0365   -0.8067    1.3691 N   0  0  0  0  0
    4.9097    0.4392    1.6784 C   0  0  0  0  0
    4.3068    1.4655    0.7787 C   0  0  0  0  0
    3.0686    1.2684    0.1345 C   0  0  0  0  0
    2.5192    2.3574   -0.5699 C   0  0  0  0  0
    3.1986    3.5754   -0.6790 C   0  0  0  0  0
    4.4422    3.7282   -0.0817 C   0  0  0  0  0
    5.0002    2.6832    0.6448 C   0  0  0  0  0
    5.2863    5.2179   -0.2274 Cl  0  0  0  0  0
    5.4092    0.8617    3.0270 C   0  0  0  0  0
    4.7523    1.8518    3.7706 C   0  0  0  0  0
    5.2386    2.2187    5.0289 C   0  0  0  0  0
    6.3698    1.5898    5.5474 C   0  0  0  0  0
    7.0178    0.5909    4.8232 C   0  0  0  0  0
    6.5343    0.2227    3.5649 C   0  0  0  0  0
    6.9644    2.0449    7.0963 Cl  0  0  0  0  0
    0.4778    0.8980    0.5494 H   0  0  0  0  0
    0.4674   -0.8641    0.4686 H   0  0  0  0  0
    0.6459    0.0612   -1.0349 H   0  0  0  0  0
    4.8183   -2.2860   -0.0814 H   0  0  0  0  0
    4.8768   -0.6715   -0.7647 H   0  0  0  0  0
    1.5689    2.2693   -1.0916 H   0  0  0  0  0
    2.7554    4.3904   -1.2468 H   0  0  0  0  0
    5.9723    2.8201    1.1141 H   0  0  0  0  0
    3.8525    2.3327    3.3962 H   0  0  0  0  0
    4.7265    2.9868    5.6024 H   0  0  0  0  0
    7.8924    0.0907    5.2312 H   0  0  0  0  0
    7.0363   -0.5654    3.0070 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  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 25  1  0  0  0
  5 26  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 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 29  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 21  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>
4'-Chlorodiazepam

>  <PubChem CID>
1688

>  <Formula>
C16H12Cl2N2O

>  <Molecular Weight>
319.185000

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

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3

>  <InChI Key>
PUMYFTJOWAJIKF-UHFFFAOYSA-N

