
 CHEMBL568031

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.9232   -1.4774   -0.3706 C   0  0  0  0  0
   -2.1277   -0.8889    0.3483 C   0  0  0  0  0
   -2.6598    0.2424   -0.3976 N   0  0  0  0  0
   -1.9403    1.3090   -0.4651 C   0  0  0  0  0
   -0.6863    1.5384    0.0678 N   0  0  0  0  0
    0.4233    0.6647    0.0969 C   0  0  0  0  0
    1.6801    1.2406    0.3911 C   0  0  0  0  0
    2.8481    0.4759    0.4032 C   0  0  0  0  0
    2.7885   -0.8860    0.1310 C   0  0  0  0  0
    1.5541   -1.4786   -0.1254 C   0  0  0  0  0
    0.3613   -0.7224   -0.1186 C   0  0  0  0  0
    4.2044   -1.8700    0.1138 Cl  0  0  0  0  0
    4.0514    1.0687    0.6734 O   0  0  0  0  0
   -2.5747    2.4675   -1.1952 C   0  0  0  0  0
   -1.7875    3.3717   -1.9223 C   0  0  0  0  0
   -2.3875    4.4430   -2.5884 C   0  0  0  0  0
   -3.7714    4.6094   -2.5393 C   0  0  0  0  0
   -4.5602    3.7032   -1.8314 C   0  0  0  0  0
   -3.9646    2.6321   -1.1627 C   0  0  0  0  0
   -0.8010   -2.5065   -0.0091 H   0  0  0  0  0
   -1.0972   -1.5296   -1.4522 H   0  0  0  0  0
   -2.9173   -1.6486    0.3857 H   0  0  0  0  0
   -1.9102   -0.6202    1.3898 H   0  0  0  0  0
   -0.4161    2.5132    0.1120 H   0  0  0  0  0
    1.7436    2.3057    0.5966 H   0  0  0  0  0
    1.5133   -2.5481   -0.3244 H   0  0  0  0  0
    3.9184    2.0075    0.8793 H   0  0  0  0  0
   -0.7134    3.2363   -2.0093 H   0  0  0  0  0
   -1.7781    5.1400   -3.1586 H   0  0  0  0  0
   -4.2380    5.4394   -3.0642 H   0  0  0  0  0
   -5.6400    3.8247   -1.8045 H   0  0  0  0  0
   -4.5861    1.9249   -0.6175 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL568031

>  <PubChem CID>
45484542

>  <Formula>
C15H13ClN2O

>  <Molecular Weight>
272.732000

>  <IUPAC Name>
7-chloro-2-phenyl-4,5-dihydro-1H-1,3-benzodiazepin-8-ol

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN=C(NC2=CC(=C(C=C21)Cl)O)C3=CC=CC=C3

>  <Isomeric SMILES>
C1CN=C(NC2=CC(=C(C=C21)Cl)O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C15H13ClN2O/c16-12-8-11-6-7-17-15(10-4-2-1-3-5-10)18-13(11)9-14(12)19/h1-5,8-9,19H,6-7H2,(H,17,18)

>  <InChI Key>
AROPOXXPRMDNBW-UHFFFAOYSA-N

