
 MLS001125299

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.6458    0.1267    3.5977 C   0  0  0  0  0
    4.8451    0.7214    2.2160 C   0  0  0  0  0
    4.2128    2.0188    2.0769 N   0  0  0  0  0
    2.9527    2.2660    1.6221 C   0  0  0  0  0
    2.8010    3.6406    1.5961 C   0  0  0  0  0
    4.0331    4.1157    2.0925 C   0  0  0  0  0
    4.8977    3.1375    2.3781 N   0  0  0  0  0
    1.6055    4.3411    1.1546 C   0  0  0  0  0
    0.5676    3.7481    0.8789 O   0  0  0  0  0
    1.7304    5.7053    1.0585 N   0  0  0  0  0
    0.6376    6.5375    0.6035 C   0  0  0  0  0
    0.7740    6.8512   -0.9041 C   0  0  0  0  0
   -0.0743    8.0703   -1.3140 C   0  0  0  0  0
    0.3708    9.3517   -0.5763 C   0  0  0  0  0
    0.5592    9.0649    0.8767 C   0  0  0  0  0
    0.6582    7.7917    1.4068 C   0  0  0  0  0
    0.6603    7.9852    2.7909 C   0  0  0  0  0
    0.6028    9.2719    3.1212 N   0  0  0  0  0
    0.5684    9.9573    1.9449 N   0  0  0  0  0
    0.5956   11.3913    1.9373 C   0  0  0  0  0
    1.2055   12.0388    0.8488 C   0  0  0  0  0
    1.2851   13.4271    0.7903 C   0  0  0  0  0
    0.7632   14.1936    1.8221 C   0  0  0  0  0
    0.1594   13.5870    2.9339 C   0  0  0  0  0
    0.0678   12.1703    3.0080 C   0  0  0  0  0
   -0.6019   11.5318    4.2050 C   0  0  0  0  0
   -0.3757   14.4880    4.0182 C   0  0  0  0  0
    5.1294   -0.8530    3.6617 H   0  0  0  0  0
    3.5816   -0.0026    3.8221 H   0  0  0  0  0
    5.0749    0.7715    4.3715 H   0  0  0  0  0
    4.4197    0.0635    1.4502 H   0  0  0  0  0
    5.9113    0.8445    1.9960 H   0  0  0  0  0
    2.2739    1.4699    1.3465 H   0  0  0  0  0
    4.3515    5.1384    2.2645 H   0  0  0  0  0
    2.6297    6.1422    1.1832 H   0  0  0  0  0
   -0.3186    6.0290    0.7750 H   0  0  0  0  0
    1.8235    7.0555   -1.1571 H   0  0  0  0  0
    0.4806    5.9731   -1.4921 H   0  0  0  0  0
   -1.1294    7.8638   -1.0939 H   0  0  0  0  0
    0.0019    8.2307   -2.3956 H   0  0  0  0  0
   -0.3773   10.1354   -0.7349 H   0  0  0  0  0
    1.3200    9.6789   -1.0134 H   0  0  0  0  0
    0.6872    7.2408    3.5775 H   0  0  0  0  0
    1.6920   11.4869    0.0537 H   0  0  0  0  0
    1.7736   13.9101   -0.0524 H   0  0  0  0  0
    0.8405   15.2778    1.7605 H   0  0  0  0  0
   -1.3561   10.8065    3.8825 H   0  0  0  0  0
   -1.1384   12.2483    4.8313 H   0  0  0  0  0
    0.1433   11.0549    4.8490 H   0  0  0  0  0
    0.1333   14.2861    4.9660 H   0  0  0  0  0
   -1.4550   14.3466    4.1346 H   0  0  0  0  0
   -0.2162   15.5453    3.7801 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  7  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
MLS001125299

>  <PubChem CID>
24817872

>  <Formula>
C21H25N5O

>  <Molecular Weight>
363.465000

>  <IUPAC Name>
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-ethylpyrazole-4-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1C=C(C=N1)C(=O)NC2CCCC3=C2C=NN3C4=CC=CC(=C4C)C

>  <Isomeric SMILES>
CCN1C=C(C=N1)C(=O)NC2CCCC3=C2C=NN3C4=CC=CC(=C4C)C

>  <InChI Std. ID>
InChI=1S/C21H25N5O/c1-4-25-13-16(11-22-25)21(27)24-18-8-6-10-20-17(18)12-23-26(20)19-9-5-7-14(2)15(19)3/h5,7,9,11-13,18H,4,6,8,10H2,1-3H3,(H,24,27)

>  <InChI Key>
BQYFIAVBDDOJIP-UHFFFAOYSA-N

