
 CHEMBL517029

 71 75  0  0  0  0  0  0  0  0999 V2000
    3.6961    1.3240   -1.7768 C   0  0  0  0  0
    3.2223    0.4387   -0.6485 C   0  0  0  0  0
    2.8647    1.0188    0.6010 C   0  0  0  0  0
    2.4388    0.1854    1.6519 C   0  0  0  0  0
    2.3660   -1.1901    1.4891 C   0  0  0  0  0
    2.7135   -1.7606    0.2696 C   0  0  0  0  0
    3.1439   -0.9713   -0.8047 C   0  0  0  0  0
    3.5211   -1.5693   -2.0352 N   0  0  0  0  0
    3.1210   -2.8119   -2.5026 C   0  0  0  0  0
    2.3895   -3.5949   -1.9041 O   0  0  0  0  0
    3.6843   -3.1546   -3.8909 C   0  0  0  0  0
    3.2051   -4.5306   -4.3608 C   0  0  0  0  0
    1.7105   -4.5553   -4.6976 C   0  0  0  0  0
    1.3254   -3.4619   -5.6254 N   0  0  0  0  0
    1.8239   -2.1264   -5.2528 C   0  0  0  0  0
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    2.8632    2.5184    0.8636 C   0  0  0  0  0
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    0.5768    3.1687    1.5497 C   0  0  0  0  0
    0.7644    2.8025    2.7090 O   0  0  0  0  0
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    0.2254    4.0799   -1.0100 C   0  0  0  0  0
    1.3930    3.6202   -0.7080 N   0  0  0  0  0
   -2.1560    4.6058   -0.6812 N   0  0  0  0  0
   -2.3873    6.0329   -0.9618 C   0  0  0  0  0
   -2.5097    6.2913   -2.4798 C   0  0  0  0  0
   -3.5010    5.4265   -3.1444 N   0  0  0  0  0
   -3.2142    4.0106   -2.8493 C   0  0  0  0  0
   -3.1245    3.7075   -1.3363 C   0  0  0  0  0
   -2.0277    3.6630    2.2852 Cl  0  0  0  0  0
    4.7672    1.5205   -1.6704 H   0  0  0  0  0
    3.1651    2.2757   -1.8019 H   0  0  0  0  0
    3.5093    0.8870   -2.7613 H   0  0  0  0  0
    2.1515    0.6115    2.6129 H   0  0  0  0  0
    2.0397   -1.8220    2.3111 H   0  0  0  0  0
    2.6692   -2.8433    0.1991 H   0  0  0  0  0
    4.0632   -0.9960   -2.6629 H   0  0  0  0  0
    4.7759   -3.1875   -3.7798 H   0  0  0  0  0
    3.4165   -5.2924   -3.6006 H   0  0  0  0  0
    3.7752   -4.8166   -5.2545 H   0  0  0  0  0
    1.5264   -5.5378   -5.1450 H   0  0  0  0  0
    1.1025   -4.4990   -3.7871 H   0  0  0  0  0
    1.6644   -1.4264   -6.0828 H   0  0  0  0  0
    1.2928   -1.7459   -4.3711 H   0  0  0  0  0
    3.8596   -2.3946   -5.8972 H   0  0  0  0  0
    3.6454   -1.1272   -4.7042 H   0  0  0  0  0
   -0.5243   -1.4082   -5.7520 H   0  0  0  0  0
   -2.8545   -1.5751   -6.3380 H   0  0  0  0  0
   -2.4001   -5.8016   -7.0265 H   0  0  0  0  0
   -0.0366   -5.6361   -6.4888 H   0  0  0  0  0
    3.6430    3.0252    0.2842 H   0  0  0  0  0
    3.1163    2.7030    1.9155 H   0  0  0  0  0
    0.0775    4.4675   -2.0310 H   0  0  0  0  0
   -1.5787    6.6471   -0.5479 H   0  0  0  0  0
   -3.3134    6.3398   -0.4605 H   0  0  0  0  0
   -2.7926    7.3372   -2.6406 H   0  0  0  0  0
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   -3.4654    5.5788   -4.1516 H   0  0  0  0  0
   -4.0029    3.3928   -3.2918 H   0  0  0  0  0
   -2.2721    3.7278   -3.3359 H   0  0  0  0  0
   -4.1072    3.8464   -0.8702 H   0  0  0  0  0
   -2.8423    2.6574   -1.1924 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  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 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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 17 22  1  0  0  0
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 19 20  2  0  0  0
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 23 24  3  0  0  0
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 26 32  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 39  1  0  0  0
 30 31  1  0  0  0
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 33 38  1  0  0  0
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 34 35  1  0  0  0
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 35 36  1  0  0  0
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 37 38  1  0  0  0
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 37 69  1  0  0  0
 38 70  1  0  0  0
 38 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL517029

>  <PubChem CID>
25208744

>  <Formula>
C29H32ClN7O2

>  <Molecular Weight>
546.072000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2CCN(CC2)C3=CC=C(C=C3)C#N)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2CCN(CC2)C3=CC=C(C=C3)C#N)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

>  <InChI Std. ID>
InChI=1S/C29H32ClN7O2/c1-20-23(19-37-29(39)27(30)26(18-33-37)36-15-11-32-12-16-36)3-2-4-25(20)34-28(38)22-9-13-35(14-10-22)24-7-5-21(17-31)6-8-24/h2-8,18,22,32H,9-16,19H2,1H3,(H,34,38)

>  <InChI Key>
YZFZSTLDYUGIKG-UHFFFAOYSA-N

