
 SCHEMBL2586921

 50 53  0  0  0  0  0  0  0  0999 V2000
    5.1444   -2.3726   -0.0700 C   0  0  0  0  0
    4.5075   -1.1232    0.5194 C   0  0  0  0  0
    5.0957    0.1421   -0.1035 C   0  0  0  0  0
    4.4529    1.4092    0.4698 C   0  0  0  0  0
    5.0731    2.7011   -0.0907 C   0  0  0  0  0
    4.9881    2.8507   -1.6154 C   0  0  0  0  0
    5.6440    4.1789   -1.9797 C   0  0  0  0  0
    5.4897    5.2414   -1.2439 N   0  0  0  0  0
    4.7733    5.1187   -0.0900 N   0  0  0  0  0
    4.4714    3.9394    0.5519 C   0  0  0  0  0
    3.8256    3.9250    1.5961 O   0  0  0  0  0
    6.4807    4.2626   -3.2209 C   0  0  0  0  0
    6.2982    3.3524   -4.2728 C   0  0  0  0  0
    7.1357    3.5183   -5.3688 C   0  0  0  0  0
    8.1146    4.4870   -5.4885 C   0  0  0  0  0
    8.2947    5.3922   -4.4362 C   0  0  0  0  0
    7.4623    5.2694   -3.3082 C   0  0  0  0  0
    8.7500    4.3557   -6.6972 N   0  0  0  0  0
    8.1369    3.3316   -7.2686 C   0  0  0  0  0
    7.1422    2.7709   -6.5059 O   0  0  0  0  0
    8.3621    2.7268   -8.5794 C   0  0  0  0  0
    7.5858    1.6509   -9.0399 C   0  0  0  0  0
    7.8130    1.0912  -10.3000 C   0  0  0  0  0
    8.8203    1.5997  -11.1161 C   0  0  0  0  0
    9.6006    2.6665  -10.6743 C   0  0  0  0  0
    9.3724    3.2262   -9.4141 C   0  0  0  0  0
    3.5589    2.7967   -2.1635 C   0  0  0  0  0
    4.7047   -3.2700    0.3757 H   0  0  0  0  0
    6.2222   -2.3904    0.1209 H   0  0  0  0  0
    4.9876   -2.4195   -1.1527 H   0  0  0  0  0
    4.6636   -1.1148    1.6040 H   0  0  0  0  0
    3.4258   -1.1547    0.3450 H   0  0  0  0  0
    4.9445    0.0995   -1.1876 H   0  0  0  0  0
    6.1779    0.1697    0.0729 H   0  0  0  0  0
    4.5734    1.4012    1.5615 H   0  0  0  0  0
    3.3710    1.3947    0.2889 H   0  0  0  0  0
    6.1337    2.7111    0.2020 H   0  0  0  0  0
    5.5720    2.0434   -2.0690 H   0  0  0  0  0
    4.4884    5.9815    0.3645 H   0  0  0  0  0
    5.5554    2.5680   -4.2750 H   0  0  0  0  0
    9.0531    6.1655   -4.4945 H   0  0  0  0  0
    7.5972    5.9716   -2.4857 H   0  0  0  0  0
    6.7915    1.2370   -8.4220 H   0  0  0  0  0
    7.2022    0.2598  -10.6427 H   0  0  0  0  0
    8.9970    1.1655  -12.0968 H   0  0  0  0  0
   10.3869    3.0651  -11.3100 H   0  0  0  0  0
    9.9892    4.0605   -9.0835 H   0  0  0  0  0
    2.8999    3.5157   -1.6661 H   0  0  0  0  0
    3.1278    1.7987   -2.0370 H   0  0  0  0  0
    3.5309    3.0316   -3.2322 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2586921

>  <PubChem CID>
67464400

>  <Formula>
C22H23N3O2

>  <Molecular Weight>
361.445000

>  <IUPAC Name>
(4S,5S)-5-butyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1C(C(=NNC1=O)C2=CC3=C(C=C2)N=C(O3)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CCCC[C@H]1[C@@H](C(=NNC1=O)C2=CC3=C(C=C2)N=C(O3)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C22H23N3O2/c1-3-4-10-17-14(2)20(24-25-21(17)26)16-11-12-18-19(13-16)27-22(23-18)15-8-6-5-7-9-15/h5-9,11-14,17H,3-4,10H2,1-2H3,(H,25,26)/t14-,17-/m0/s1

>  <InChI Key>
ACAFIORPGNSDEH-YOEHRIQHSA-N

