
 CHEMBL20033

 54 59  0  0  0  0  0  0  0  0999 V2000
    0.8350    0.1980    0.0328 C   0  0  0  0  0
    2.3140    0.1486   -0.0444 C   0  0  0  0  0
    3.0849    1.2063   -0.2010 N   0  0  0  0  0
    4.3669    0.7771   -0.4032 N   0  0  0  0  0
    4.3626   -0.5379   -0.3678 C   0  0  0  0  0
    3.0940   -0.9963   -0.0868 N   0  0  0  0  0
    2.7495   -2.3461    0.1777 C   0  0  0  0  0
    3.4179   -3.4111   -0.4593 C   0  0  0  0  0
    3.1079   -4.7361   -0.1002 C   0  0  0  0  0
    2.1208   -5.0009    0.8500 C   0  0  0  0  0
    1.4492   -3.9471    1.4651 C   0  0  0  0  0
    1.7646   -2.6259    1.1386 C   0  0  0  0  0
    1.7770   -6.3502    1.1740 C   0  0  0  0  0
    1.4586   -7.4685    1.4280 C   0  0  0  0  0
    1.0722   -8.8253    1.7362 C   0  0  0  0  0
    0.0857   -8.8639    2.7882 N   0  0  0  0  0
    0.3899   -8.9813    4.1156 C   0  0  0  0  0
    1.4767   -9.0785    4.6525 O   0  0  0  0  0
   -0.8850   -8.9924    4.8310 C   0  0  0  0  0
   -1.1533   -9.0966    6.1818 C   0  0  0  0  0
   -2.4977   -9.0913    6.5677 C   0  0  0  0  0
   -3.5261   -8.9842    5.6077 C   0  0  0  0  0
   -3.2282   -8.8810    4.2450 C   0  0  0  0  0
   -1.8937   -8.8880    3.8894 C   0  0  0  0  0
   -1.2628   -8.8112    2.5730 C   0  0  0  0  0
   -1.8748   -8.7336    1.5241 O   0  0  0  0  0
    4.3750   -3.2151   -1.5973 C   0  0  0  0  0
    5.3365   -2.3541   -1.6152 N   0  0  0  0  0
    5.5253   -1.4425   -0.4942 C   0  0  0  0  0
    4.2508   -4.0936   -2.8060 C   0  0  0  0  0
    5.4369   -4.6658   -3.2958 C   0  0  0  0  0
    5.4123   -5.5060   -4.4098 C   0  0  0  0  0
    4.2046   -5.7803   -5.0460 C   0  0  0  0  0
    3.0242   -5.1971   -4.5821 C   0  0  0  0  0
    3.0421   -4.3424   -3.4728 C   0  0  0  0  0
    1.5463   -3.5903   -3.0429 Cl  0  0  0  0  0
    0.4657    1.1049   -0.4580 H   0  0  0  0  0
    0.5017    0.2287    1.0739 H   0  0  0  0  0
    0.3708   -0.6542   -0.4722 H   0  0  0  0  0
    3.6201   -5.5714   -0.5740 H   0  0  0  0  0
    0.6841   -4.1465    2.2133 H   0  0  0  0  0
    1.2595   -1.8394    1.6922 H   0  0  0  0  0
    1.9462   -9.4053    2.0524 H   0  0  0  0  0
    0.6530   -9.3094    0.8472 H   0  0  0  0  0
   -0.3527   -9.1823    6.9094 H   0  0  0  0  0
   -2.7563   -9.1733    7.6223 H   0  0  0  0  0
   -4.5650   -8.9847    5.9340 H   0  0  0  0  0
   -4.0095   -8.8021    3.4960 H   0  0  0  0  0
    6.4258   -0.8482   -0.6859 H   0  0  0  0  0
    5.7135   -1.9901    0.4371 H   0  0  0  0  0
    6.3881   -4.4495   -2.8124 H   0  0  0  0  0
    6.3376   -5.9379   -4.7844 H   0  0  0  0  0
    4.1837   -6.4325   -5.9162 H   0  0  0  0  0
    2.0916   -5.3998   -5.1043 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5 29  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 14  3  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
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 16 25  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL20033

>  <PubChem CID>
14851837

>  <Formula>
C28H18ClN5O2

>  <Molecular Weight>
491.935000

>  <IUPAC Name>
2-[3-[6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NN=C2N1C3=C(C=C(C=C3)C#CCN4C(=O)C5=CC=CC=C5C4=O)C(=NC2)C6=CC=CC=C6Cl

>  <Isomeric SMILES>
CC1=NN=C2N1C3=C(C=C(C=C3)C#CCN4C(=O)C5=CC=CC=C5C4=O)C(=NC2)C6=CC=CC=C6Cl

>  <InChI Std. ID>
InChI=1S/C28H18ClN5O2/c1-17-31-32-25-16-30-26(21-10-4-5-11-23(21)29)22-15-18(12-13-24(22)34(17)25)7-6-14-33-27(35)19-8-2-3-9-20(19)28(33)36/h2-5,8-13,15H,14,16H2,1H3

>  <InChI Key>
CMMNDFAEJOVKBM-UHFFFAOYSA-N

