
 CHEMBL70728

 47 51  0  0  0  0  0  0  0  0999 V2000
   -0.7617   -3.3292   -2.3300 C   0  0  0  0  0
    0.3244   -4.0575   -1.8470 C   0  0  0  0  0
    1.4168   -3.3942   -1.2813 C   0  0  0  0  0
    1.4331   -1.9939   -1.2176 C   0  0  0  0  0
    0.3330   -1.2710   -1.6949 C   0  0  0  0  0
   -0.7612   -1.9373   -2.2485 C   0  0  0  0  0
    2.5891   -1.2477   -0.6186 C   0  0  0  0  0
    2.3134   -0.1684    0.0308 N   0  0  0  0  0
    3.4012    0.6177    0.6238 C   0  0  0  0  0
    3.9692   -0.1549    1.8192 C   0  0  0  0  0
    3.9611    0.2701    2.9771 O   0  0  0  0  0
    4.6229   -1.3368    1.5688 N   0  0  0  0  0
    4.8260   -1.9451    0.3213 C   0  0  0  0  0
    3.9633   -1.8094   -0.7786 C   0  0  0  0  0
    4.3316   -2.3362   -2.0270 C   0  0  0  0  0
    5.5103   -3.0660   -2.1520 C   0  0  0  0  0
    6.3229   -3.2865   -1.0439 C   0  0  0  0  0
    5.9794   -2.7293    0.1901 C   0  0  0  0  0
    5.9461   -3.7324   -3.6759 Cl  0  0  0  0  0
    2.8531    1.9788    1.0897 C   0  0  0  0  0
    2.4058    2.8642   -0.0398 C   0  0  0  0  0
    3.1919    3.7377   -0.7673 C   0  0  0  0  0
    2.3989    4.3578   -1.6955 N   0  0  0  0  0
    1.1024    3.9113   -1.5924 C   0  0  0  0  0
   -0.0373    4.2618   -2.3268 C   0  0  0  0  0
   -1.2423    3.6356   -1.9927 C   0  0  0  0  0
   -1.3032    2.6992   -0.9636 C   0  0  0  0  0
   -0.1542    2.3635   -0.2396 C   0  0  0  0  0
    1.0751    2.9765   -0.5579 C   0  0  0  0  0
   -1.6146   -3.8469   -2.7623 H   0  0  0  0  0
    0.3168   -5.1438   -1.9014 H   0  0  0  0  0
    2.2359   -3.9868   -0.8833 H   0  0  0  0  0
    0.3267   -0.1851   -1.6381 H   0  0  0  0  0
   -1.6119   -1.3679   -2.6128 H   0  0  0  0  0
    4.2063    0.8006   -0.1005 H   0  0  0  0  0
    5.1403   -1.6695    2.3726 H   0  0  0  0  0
    3.6876   -2.2020   -2.8938 H   0  0  0  0  0
    7.2325   -3.8754   -1.1356 H   0  0  0  0  0
    6.6463   -2.8834    1.0361 H   0  0  0  0  0
    3.6303    2.5133    1.6540 H   0  0  0  0  0
    2.0203    1.8323    1.7900 H   0  0  0  0  0
    4.2455    3.9724   -0.6997 H   0  0  0  0  0
    2.7131    5.0491   -2.3608 H   0  0  0  0  0
    0.0054    4.9922   -3.1273 H   0  0  0  0  0
   -2.1459    3.8854   -2.5438 H   0  0  0  0  0
   -2.2480    2.2212   -0.7180 H   0  0  0  0  0
   -0.2044    1.6239    0.5549 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL70728

>  <PubChem CID>
9865694

>  <Formula>
C24H18ClN3O

>  <Molecular Weight>
399.878000

>  <IUPAC Name>
(3R)-7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

>  <XlogP>
5.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)CC4=CNC5=CC=CC=C54

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=C2C=C(C=C3)Cl)CC4=CNC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C24H18ClN3O/c25-17-10-11-21-19(13-17)23(15-6-2-1-3-7-15)27-22(24(29)28-21)12-16-14-26-20-9-5-4-8-18(16)20/h1-11,13-14,22,26H,12H2,(H,28,29)/t22-/m1/s1

>  <InChI Key>
OAAIQFQHSUFGKD-JOCHJYFZSA-N

