
 CHEMBL476619

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.2305    1.5150   -1.3249 C   0  0  0  0  0
    2.9597    0.6410   -0.3320 C   0  0  0  0  0
    3.6381    1.2398    0.7685 C   0  0  0  0  0
    4.3370    0.4190    1.6749 C   0  0  0  0  0
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    3.6166   -1.5516    0.5095 C   0  0  0  0  0
    2.9065   -0.7757   -0.4185 C   0  0  0  0  0
    2.1452   -1.4058   -1.4409 N   0  0  0  0  0
    1.6447   -2.7000   -1.4102 C   0  0  0  0  0
    1.7204   -3.4543   -0.4448 O   0  0  0  0  0
    0.9361   -3.2011   -2.6325 C   0  0  0  0  0
    0.4626   -4.5221   -2.5949 C   0  0  0  0  0
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    0.0998   -3.0100   -4.9252 C   0  0  0  0  0
    0.7392   -2.4489   -3.8026 C   0  0  0  0  0
   -0.0727   -2.2165   -6.1469 C   0  0  0  0  0
   -1.1450   -2.3956   -7.0032 C   0  0  0  0  0
   -1.1051   -1.3466   -8.3561 S   0  0  0  0  0
    0.3409   -0.6200   -7.8152 C   0  0  0  0  0
    0.7841   -1.1708   -6.6327 C   0  0  0  0  0
    3.6464    2.7367    1.0478 C   0  0  0  0  0
    2.8813    3.1039    2.2440 N   0  0  0  0  0
    3.5353    3.2926    3.4585 C   0  0  0  0  0
    4.7534    3.1789    3.5890 O   0  0  0  0  0
    2.6731    3.6589    4.6237 C   0  0  0  0  0
    1.3517    3.8537    4.4958 C   0  0  0  0  0
    0.8444    3.6117    3.1164 C   0  0  0  0  0
    1.5290    3.2699    2.0752 N   0  0  0  0  0
    0.3930    4.2070    5.4476 N   0  0  0  0  0
   -0.3569    5.4750    5.3611 C   0  0  0  0  0
   -1.8323    5.2540    5.7599 C   0  0  0  0  0
   -2.0016    4.6148    7.0812 N   0  0  0  0  0
   -1.2185    3.3601    7.1161 C   0  0  0  0  0
    0.2766    3.5502    6.7621 C   0  0  0  0  0
    3.4942    3.9152    6.1284 Cl  0  0  0  0  0
    2.7864    2.4326   -1.5361 H   0  0  0  0  0
    1.2374    1.7661   -0.9434 H   0  0  0  0  0
    2.1258    1.0487   -2.3070 H   0  0  0  0  0
    4.8881    0.8574    2.5046 H   0  0  0  0  0
    4.8848   -1.5811    2.2451 H   0  0  0  0  0
    3.6443   -2.6352    0.4382 H   0  0  0  0  0
    1.8345   -0.8112   -2.1865 H   0  0  0  0  0
    0.5969   -5.1278   -1.6996 H   0  0  0  0  0
   -0.5199   -6.1174   -3.6541 H   0  0  0  0  0
   -0.8178   -4.8157   -5.7149 H   0  0  0  0  0
    1.0718   -1.4208   -3.8688 H   0  0  0  0  0
   -1.9681   -3.0906   -6.9143 H   0  0  0  0  0
    0.8005    0.1721   -8.3903 H   0  0  0  0  0
    1.6952   -0.8414   -6.1477 H   0  0  0  0  0
    3.2388    3.3249    0.2241 H   0  0  0  0  0
    4.6877    3.0639    1.1555 H   0  0  0  0  0
   -0.2456    3.7275    2.9942 H   0  0  0  0  0
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    0.1053    6.2088    6.0335 H   0  0  0  0  0
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   -1.6253    5.2426    7.7919 H   0  0  0  0  0
   -1.3034    2.9214    8.1165 H   0  0  0  0  0
   -1.6711    2.6438    6.4181 H   0  0  0  0  0
    0.7643    4.1633    7.5296 H   0  0  0  0  0
    0.7601    2.5672    6.7525 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  7  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
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 15 16  2  0  0  0
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 17 18  2  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
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 28 53  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL476619

>  <PubChem CID>
25209354

>  <Formula>
C27H26ClN5O2S

>  <Molecular Weight>
520.048000

>  <IUPAC Name>
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-thiophen-3-ylbenzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=CC(=C2)C3=CSC=C3)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=CC(=C2)C3=CSC=C3)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

>  <InChI Std. ID>
InChI=1S/C27H26ClN5O2S/c1-18-21(16-33-27(35)25(28)24(15-30-33)32-11-9-29-10-12-32)6-3-7-23(18)31-26(34)20-5-2-4-19(14-20)22-8-13-36-17-22/h2-8,13-15,17,29H,9-12,16H2,1H3,(H,31,34)

>  <InChI Key>
IIJOEYPWABJIOZ-UHFFFAOYSA-N

