
 CHEMBL1907723

 48 52  0  0  0  0  0  0  0  0999 V2000
   -1.3060   -1.5427   -0.6619 C   0  0  0  0  0
   -0.3721   -2.5206   -0.3232 C   0  0  0  0  0
    0.9717   -2.1779   -0.1616 C   0  0  0  0  0
    1.3904   -0.8537   -0.3566 C   0  0  0  0  0
    0.4451    0.1256   -0.6818 C   0  0  0  0  0
   -0.8995   -0.2202   -0.8366 C   0  0  0  0  0
    2.8245   -0.4527   -0.1624 C   0  0  0  0  0
    3.0503    0.7298    0.3086 N   0  0  0  0  0
    4.4397    1.1159    0.5700 C   0  0  0  0  0
    4.9453    0.3239    1.7868 C   0  0  0  0  0
    5.2717    0.8422    2.8557 O   0  0  0  0  0
    5.1409   -1.0278    1.6200 N   0  0  0  0  0
    4.8916   -1.7688    0.4548 C   0  0  0  0  0
    3.8890   -1.4541   -0.4777 C   0  0  0  0  0
    3.7973   -2.1727   -1.6799 C   0  0  0  0  0
    4.6551   -3.2440   -1.9128 C   0  0  0  0  0
    5.5972   -3.6140   -0.9565 C   0  0  0  0  0
    5.7118   -2.8810    0.2274 C   0  0  0  0  0
    4.5260   -4.1416   -3.3739 Cl  0  0  0  0  0
    4.4925    2.6244    0.8377 C   0  0  0  0  0
    4.0283    3.4860   -0.3405 C   0  0  0  0  0
    4.2595    4.9572   -0.0692 C   0  0  0  0  0
    3.7434    5.7732    0.9216 C   0  0  0  0  0
    4.1545    7.1102    0.9529 C   0  0  0  0  0
    5.0655    7.6095    0.0025 C   0  0  0  0  0
    5.5743    6.7820   -1.0000 C   0  0  0  0  0
    5.1510    5.4705   -1.0096 C   0  0  0  0  0
    5.5151    4.4797   -1.9022 N   0  0  0  0  0
    4.8885    3.2768   -1.6105 C   0  0  0  0  0
    5.0192    2.2516   -2.2608 O   0  0  0  0  0
   -2.3535   -1.8092   -0.7780 H   0  0  0  0  0
   -0.6926   -3.5487   -0.1725 H   0  0  0  0  0
    1.6718   -2.9529    0.1368 H   0  0  0  0  0
    0.7506    1.1614   -0.8105 H   0  0  0  0  0
   -1.6304    0.5450   -1.0861 H   0  0  0  0  0
    5.1012    0.8874   -0.2723 H   0  0  0  0  0
    5.6872   -1.4388    2.3666 H   0  0  0  0  0
    3.0473   -1.9105   -2.4229 H   0  0  0  0  0
    6.2575   -4.4598   -1.1327 H   0  0  0  0  0
    6.4789   -3.1626    0.9453 H   0  0  0  0  0
    5.5234    2.8935    1.1074 H   0  0  0  0  0
    3.8793    2.8628    1.7182 H   0  0  0  0  0
    2.9772    3.3218   -0.6006 H   0  0  0  0  0
    3.0457    5.3913    1.6602 H   0  0  0  0  0
    3.7693    7.7734    1.7242 H   0  0  0  0  0
    5.3747    8.6510    0.0520 H   0  0  0  0  0
    6.2755    7.1620   -1.7335 H   0  0  0  0  0
    6.1360    4.5936   -2.6896 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  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 36  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 37  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 38  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL1907723

>  <PubChem CID>
15167780

>  <Formula>
C24H18ClN3O2

>  <Molecular Weight>
415.877000

>  <IUPAC Name>
(3R)-7-chloro-3-[(2-oxo-1,3-dihydroindol-3-yl)methyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)CC4C5=CC=CC=C5NC4=O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=C2C=C(C=C3)Cl)CC4C5=CC=CC=C5NC4=O

>  <InChI Std. ID>
InChI=1S/C24H18ClN3O2/c25-15-10-11-20-18(12-15)22(14-6-2-1-3-7-14)26-21(24(30)28-20)13-17-16-8-4-5-9-19(16)27-23(17)29/h1-12,17,21H,13H2,(H,27,29)(H,28,30)/t17?,21-/m1/s1

>  <InChI Key>
CTQOKAYZEWKBNS-FBLFFUNLSA-N

