
 CHEMBL10161

 59 63  0  0  0  0  0  0  0  0999 V2000
    4.5052   -0.4816   -1.9799 C   0  0  0  0  0
    4.6139   -0.2093   -0.5292 C   0  0  0  0  0
    4.6883   -1.2171    0.3577 N   0  0  0  0  0
    4.7687   -0.6147    1.6101 O   0  0  0  0  0
    4.7698    0.7261    1.4467 C   0  0  0  0  0
    4.6508    1.0354    0.1247 C   0  0  0  0  0
    4.5920    2.4071   -0.2852 C   0  0  0  0  0
    4.5242    2.7327   -1.4663 O   0  0  0  0  0
    4.6217    3.3208    0.7949 N   0  0  0  0  0
    4.7597    2.9659    2.1526 N   0  0  0  0  0
    4.8424    1.7023    2.4866 C   0  0  0  0  0
    4.9975    1.3265    3.9182 C   0  0  0  0  0
    5.7199    0.1946    4.3168 C   0  0  0  0  0
    5.8442   -0.1166    5.6735 C   0  0  0  0  0
    5.2591    0.7033    6.6371 C   0  0  0  0  0
    4.5543    1.8413    6.2492 C   0  0  0  0  0
    4.4275    2.1561    4.8946 C   0  0  0  0  0
    4.6264    4.7504    0.5127 C   0  0  0  0  0
    6.0428    5.2593    0.2426 C   0  0  0  0  0
    6.0353    6.7558   -0.0870 C   0  0  0  0  0
    7.3907    7.3225   -0.1577 N   0  0  0  0  0
    8.1807    6.8450   -1.3108 C   0  0  0  0  0
    7.7053    7.3338   -2.6979 C   0  0  0  0  0
    7.5343    8.8058   -2.7576 N   0  0  0  0  0
    6.8403    9.3830   -1.5790 C   0  0  0  0  0
    7.3533    8.7977   -0.2414 C   0  0  0  0  0
    7.2396    9.3795   -4.0125 C   0  0  0  0  0
    6.9380   10.7477   -4.1492 C   0  0  0  0  0
    6.6608   11.3265   -5.3944 C   0  0  0  0  0
    6.6947   10.5663   -6.5543 C   0  0  0  0  0
    7.0166    9.2197   -6.4633 C   0  0  0  0  0
    7.2878    8.6436   -5.2134 C   0  0  0  0  0
    6.2792   13.0040   -5.4893 Cl  0  0  0  0  0
    4.4696   -1.5560   -2.1869 H   0  0  0  0  0
    5.3660   -0.0636   -2.5115 H   0  0  0  0  0
    3.5951   -0.0295   -2.3868 H   0  0  0  0  0
    6.2114   -0.4504    3.5936 H   0  0  0  0  0
    6.4040   -0.9980    5.9785 H   0  0  0  0  0
    5.3587    0.4584    7.6919 H   0  0  0  0  0
    4.1049    2.4853    7.0013 H   0  0  0  0  0
    3.8762    3.0492    4.6075 H   0  0  0  0  0
    4.1819    5.2726    1.3679 H   0  0  0  0  0
    3.9865    4.9401   -0.3572 H   0  0  0  0  0
    6.4765    4.6878   -0.5856 H   0  0  0  0  0
    6.6708    5.0706    1.1223 H   0  0  0  0  0
    5.4889    7.2661    0.7172 H   0  0  0  0  0
    5.4679    6.9285   -1.0090 H   0  0  0  0  0
    8.2468    5.7517   -1.3130 H   0  0  0  0  0
    9.2153    7.1857   -1.1658 H   0  0  0  0  0
    8.4744    7.0142   -3.4109 H   0  0  0  0  0
    6.7624    6.8384   -2.9606 H   0  0  0  0  0
    7.0076   10.4618   -1.5082 H   0  0  0  0  0
    5.7605    9.2136   -1.6711 H   0  0  0  0  0
    8.3737    9.1680   -0.0718 H   0  0  0  0  0
    6.7586    9.2053    0.5857 H   0  0  0  0  0
    6.9318   11.4075   -3.2892 H   0  0  0  0  0
    6.4840   11.0140   -7.5207 H   0  0  0  0  0
    7.0621    8.6085   -7.3611 H   0  0  0  0  0
    7.5341    7.5862   -5.2192 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
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 12 13  2  0  0  0
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 31 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL10161

>  <PubChem CID>
11754159

>  <Formula>
C25H26ClN5O2

>  <Molecular Weight>
463.966000

>  <IUPAC Name>
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-methyl-7-phenyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NOC2=C1C(=O)N(N=C2C3=CC=CC=C3)CCCN4CCN(CC4)C5=CC(=CC=C5)Cl

>  <Isomeric SMILES>
CC1=NOC2=C1C(=O)N(N=C2C3=CC=CC=C3)CCCN4CCN(CC4)C5=CC(=CC=C5)Cl

>  <InChI Std. ID>
InChI=1S/C25H26ClN5O2/c1-18-22-24(33-28-18)23(19-7-3-2-4-8-19)27-31(25(22)32)12-6-11-29-13-15-30(16-14-29)21-10-5-9-20(26)17-21/h2-5,7-10,17H,6,11-16H2,1H3

>  <InChI Key>
NKYYDZOPTBYOLZ-UHFFFAOYSA-N

