
 CHEMBL372651

 63 68  0  0  0  0  0  0  0  0999 V2000
   -1.7251    0.2304   -1.5490 C   0  0  0  0  0
   -0.7394    1.3733   -1.7620 C   0  0  0  0  0
   -0.1079    1.8061   -0.4749 C   0  0  0  0  0
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    0.3503    2.7960    1.4372 C   0  0  0  0  0
    1.3451    1.9385    1.2550 N   0  0  0  0  0
    1.0498    1.2701    0.1049 N   0  0  0  0  0
    1.9286    0.1898   -0.2706 C   0  0  0  0  0
    1.6925   -0.6799   -1.3396 C   0  0  0  0  0
    2.5857   -1.7247   -1.6328 C   0  0  0  0  0
    3.7312   -1.9230   -0.8607 C   0  0  0  0  0
    3.9828   -1.0685    0.2100 C   0  0  0  0  0
    3.0915   -0.0266    0.5007 C   0  0  0  0  0
    4.6310   -2.9976   -1.1620 C   0  0  0  0  0
    5.3569   -3.8693   -1.4100 N   0  0  0  0  0
   -1.7705    3.6472    0.1776 C   0  0  0  0  0
   -2.7469    3.1395   -0.3708 O   0  0  0  0  0
   -1.7446    4.9835    0.5819 N   0  0  0  0  0
   -0.5863    5.7223    1.1216 C   0  0  0  0  0
   -0.9818    7.1922    1.2729 C   0  0  0  0  0
   -2.3881    7.1842    0.7804 C   0  0  0  0  0
   -2.8014    5.9124    0.3963 C   0  0  0  0  0
   -4.0886    5.7254   -0.0961 C   0  0  0  0  0
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   -5.3637    9.2202    0.0845 C   0  0  0  0  0
   -6.6353    9.0385   -0.4108 C   0  0  0  0  0
   -7.1158    7.8500   -0.8138 N   0  0  0  0  0
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   -6.8453    5.5215   -1.1871 N   0  0  0  0  0
   -6.4255    5.2788   -2.5866 C   0  0  0  0  0
   -7.0500    3.9649   -3.1181 C   0  0  0  0  0
   -8.5248    3.9173   -3.0091 N   0  0  0  0  0
   -8.8893    4.1591   -1.5954 C   0  0  0  0  0
   -8.3219    5.4859   -1.0451 C   0  0  0  0  0
   -1.2589   -0.6328   -1.0638 H   0  0  0  0  0
   -2.1376   -0.0982   -2.5076 H   0  0  0  0  0
   -2.5604    0.5406   -0.9125 H   0  0  0  0  0
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    0.0145    1.1269   -2.5134 H   0  0  0  0  0
    0.3487    3.3599    2.3586 H   0  0  0  0  0
    0.8192   -0.6225   -1.9708 H   0  0  0  0  0
    2.3672   -2.3892   -2.4682 H   0  0  0  0  0
    4.8661   -1.2031    0.8320 H   0  0  0  0  0
    3.3272    0.6153    1.3497 H   0  0  0  0  0
    0.2720    5.6013    0.4518 H   0  0  0  0  0
   -0.3316    5.3217    2.1056 H   0  0  0  0  0
   -0.3453    7.8410    0.6640 H   0  0  0  0  0
   -0.9327    7.5081    2.3202 H   0  0  0  0  0
   -4.4386    4.7370   -0.3793 H   0  0  0  0  0
   -2.8718    9.2602    1.0023 H   0  0  0  0  0
   -5.0455   10.2107    0.3915 H   0  0  0  0  0
   -7.3261    9.8714   -0.5016 H   0  0  0  0  0
   -5.3354    5.1934   -2.6603 H   0  0  0  0  0
   -6.7412    6.1102   -3.2322 H   0  0  0  0  0
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   -6.6278    3.1087   -2.5778 H   0  0  0  0  0
   -8.9035    4.6874   -3.5617 H   0  0  0  0  0
   -9.9824    4.1773   -1.5181 H   0  0  0  0  0
   -8.5414    3.3180   -0.9838 H   0  0  0  0  0
   -8.8009    6.3064   -1.5973 H   0  0  0  0  0
   -8.5973    5.5756    0.0130 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  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
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 31 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
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 33 58  1  0  0  0
 34 35  1  0  0  0
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 35 36  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL372651

>  <PubChem CID>
44404253

>  <Formula>
C28H27N7O

>  <Molecular Weight>
477.572000

>  <IUPAC Name>
4-[5-ethyl-4-(8-piperazin-1-yl-2,3-dihydropyrrolo[3,2-g]isoquinoline-1-carbonyl)pyrazol-1-yl]benzonitrile

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=C(C=NN1C2=CC=C(C=C2)C#N)C(=O)N3CCC4=C3C=C5C(=C4)C=CN=C5N6CCNCC6

>  <Isomeric SMILES>
CCC1=C(C=NN1C2=CC=C(C=C2)C#N)C(=O)N3CCC4=C3C=C5C(=C4)C=CN=C5N6CCNCC6

>  <InChI Std. ID>
InChI=1S/C28H27N7O/c1-2-25-24(18-32-35(25)22-5-3-19(17-29)4-6-22)28(36)34-12-8-21-15-20-7-9-31-27(23(20)16-26(21)34)33-13-10-30-11-14-33/h3-7,9,15-16,18,30H,2,8,10-14H2,1H3

>  <InChI Key>
BMCUOUFSLYKUKP-UHFFFAOYSA-N

