
 CHEMBL500240

 72 76  0  0  0  0  0  0  0  0999 V2000
    3.1205    1.7488   -2.1555 C   0  0  0  0  0
    3.1211    0.9515   -0.8749 C   0  0  0  0  0
    3.3880    1.6044    0.3565 C   0  0  0  0  0
    3.4665    0.8475    1.5405 C   0  0  0  0  0
    3.2241   -0.5189    1.5309 C   0  0  0  0  0
    2.8480   -1.1396    0.3452 C   0  0  0  0  0
    2.7586   -0.4166   -0.8525 C   0  0  0  0  0
    2.2910   -1.0416   -2.0340 N   0  0  0  0  0
    1.4286   -2.1234   -2.0788 C   0  0  0  0  0
    0.8940   -2.6617   -1.1135 O   0  0  0  0  0
    1.0853   -2.6243   -3.4423 C   0  0  0  0  0
   -0.0959   -3.3574   -3.6034 C   0  0  0  0  0
   -0.4175   -3.9282   -4.8403 C   0  0  0  0  0
    0.4306   -3.7806   -5.9501 C   0  0  0  0  0
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    0.8940   -5.6678   -9.2017 C   0  0  0  0  0
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   -0.6435   -6.3297  -10.8419 O   0  0  0  0  0
   -1.9344   -6.0558  -11.3739 C   0  0  0  0  0
    3.5500    3.1112    0.4711 C   0  0  0  0  0
    4.9411    3.5480    0.4245 N   0  0  0  0  0
    5.3672    4.4181   -0.5714 C   0  0  0  0  0
    4.6254    4.8668   -1.4478 O   0  0  0  0  0
    6.8193    4.7788   -0.5392 C   0  0  0  0  0
    7.6446    4.3255    0.4135 C   0  0  0  0  0
    6.9653    3.5137    1.4569 C   0  0  0  0  0
    5.7303    3.1483    1.4783 N   0  0  0  0  0
    9.0184    4.5691    0.5566 N   0  0  0  0  0
    9.9346    3.4219    0.7702 C   0  0  0  0  0
   11.4058    3.8323    0.5674 C   0  0  0  0  0
   11.8216    4.9515    1.4359 N   0  0  0  0  0
   10.9126    6.1121    1.1630 C   0  0  0  0  0
    9.4150    5.7783    1.3364 C   0  0  0  0  0
   11.2913    7.2629    2.1080 C   0  0  0  0  0
   10.4896    7.9199    2.7618 O   0  0  0  0  0
   12.6321    7.5309    2.1546 N   0  0  0  0  0
    7.4067    5.7769   -1.8286 Cl  0  0  0  0  0
    3.9032    2.5097   -2.1425 H   0  0  0  0  0
    2.1482    2.2273   -2.3019 H   0  0  0  0  0
    3.3579    1.1390   -3.0310 H   0  0  0  0  0
    3.7141    1.3326    2.4831 H   0  0  0  0  0
    3.2921   -1.0964    2.4486 H   0  0  0  0  0
    2.6351   -2.2052    0.3745 H   0  0  0  0  0
    2.3941   -0.5251   -2.8924 H   0  0  0  0  0
   -0.7621   -3.5111   -2.7553 H   0  0  0  0  0
   -1.3251   -4.5258   -4.9065 H   0  0  0  0  0
    2.2713   -2.8431   -6.6159 H   0  0  0  0  0
    2.8698   -1.9092   -4.4578 H   0  0  0  0  0
   -1.9970   -4.1422   -7.2534 H   0  0  0  0  0
    1.6815   -6.1221   -9.7918 H   0  0  0  0  0
    2.2045   -5.0237   -7.6416 H   0  0  0  0  0
   -2.0040   -6.5529  -12.3463 H   0  0  0  0  0
   -2.0706   -4.9812  -11.5393 H   0  0  0  0  0
   -2.7266   -6.4606  -10.7354 H   0  0  0  0  0
    3.1332    3.4516    1.4289 H   0  0  0  0  0
    2.9489    3.6175   -0.2920 H   0  0  0  0  0
    7.5948    3.2039    2.3125 H   0  0  0  0  0
    9.6897    2.6228    0.0591 H   0  0  0  0  0
    9.8044    3.0220    1.7825 H   0  0  0  0  0
   12.0480    2.9707    0.7804 H   0  0  0  0  0
   11.5788    4.1053   -0.4807 H   0  0  0  0  0
   11.6695    4.6708    2.4074 H   0  0  0  0  0
   11.0933    6.4629    0.1385 H   0  0  0  0  0
    9.1787    5.6066    2.3941 H   0  0  0  0  0
    8.8167    6.6380    1.0061 H   0  0  0  0  0
   13.2750    6.8248    1.8116 H   0  0  0  0  0
   12.9591    8.2135    2.8241 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
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  9 10  2  0  0  0
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 24 59  1  0  0  0
 25 26  1  0  0  0
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 26 32  1  0  0  0
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 27 28  2  0  0  0
 29 30  2  0  0  0
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 30 31  1  0  0  0
 30 33  1  0  0  0
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 31 62  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
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 34 64  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 68  1  0  0  0
 38 69  1  0  0  0
 38 70  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 71  1  0  0  0
 41 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL500240

>  <PubChem CID>
25209537

>  <Formula>
C30H30ClN7O4

>  <Molecular Weight>
588.065000

>  <IUPAC Name>
4-[5-chloro-1-[[3-[[4-(6-methoxypyridin-3-yl)benzoyl]amino]-2-methylphenyl]methyl]-6-oxopyridazin-4-yl]piperazine-2-carboxamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CN=C(C=C3)OC)CN4C(=O)C(=C(C=N4)N5CCNC(C5)C(=O)N)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CN=C(C=C3)OC)CN4C(=O)C(=C(C=N4)N5CCNC(C5)C(=O)N)Cl

>  <InChI Std. ID>
InChI=1S/C30H30ClN7O4/c1-18-22(16-38-30(41)27(31)25(15-35-38)37-13-12-33-24(17-37)28(32)39)4-3-5-23(18)36-29(40)20-8-6-19(7-9-20)21-10-11-26(42-2)34-14-21/h3-11,14-15,24,33H,12-13,16-17H2,1-2H3,(H2,32,39)(H,36,40)

>  <InChI Key>
OACZLQJNFVJISX-UHFFFAOYSA-N

