
 CHEMBL1208922

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2950   -1.2879   -0.0074 C   0  0  0  0  0
    2.2063    0.0053   -0.1757 C   0  0  0  0  0
    1.3036    1.2664    0.1679 C   0  0  0  0  0
   -0.0280    0.6470    0.2033 C   0  0  0  0  0
   -0.0559   -0.7090    0.1109 C   0  0  0  0  0
   -1.4113   -1.0746    0.1646 C   0  0  0  0  0
   -2.1759    0.0428    0.2790 N   0  0  0  0  0
   -1.3000    1.0757    0.2993 N   0  0  0  0  0
   -1.9587   -2.4319    0.1107 C   0  0  0  0  0
   -1.2937   -3.4563    0.0173 O   0  0  0  0  0
   -3.3106   -2.5203    0.1739 O   0  0  0  0  0
    2.8243    0.1047   -1.5608 C   0  0  0  0  0
    4.2202    0.1332   -1.6992 C   0  0  0  0  0
    4.8093    0.2283   -2.9617 C   0  0  0  0  0
    4.0117    0.2965   -4.1014 C   0  0  0  0  0
    2.6247    0.2688   -3.9799 C   0  0  0  0  0
    2.0338    0.1733   -2.7185 C   0  0  0  0  0
    1.5614   -1.8101    0.9182 H   0  0  0  0  0
    1.3824   -1.9842   -0.8466 H   0  0  0  0  0
    3.0183   -0.0492    0.5621 H   0  0  0  0  0
    1.3825    2.0681   -0.5716 H   0  0  0  0  0
    1.5689    1.6574    1.1558 H   0  0  0  0  0
   -1.6635    2.0205    0.3794 H   0  0  0  0  0
   -3.4771   -3.4809    0.1266 H   0  0  0  0  0
    4.8640    0.0803   -0.8239 H   0  0  0  0  0
    5.8921    0.2479   -3.0551 H   0  0  0  0  0
    4.4707    0.3695   -5.0837 H   0  0  0  0  0
    2.0003    0.3199   -4.8681 H   0  0  0  0  0
    0.9482    0.1516   -2.6507 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1208922

>  <PubChem CID>
11852982

>  <Formula>
C13H12N2O2

>  <Molecular Weight>
228.251000

>  <IUPAC Name>
5-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C(CC2=C1C(=NN2)C(=O)O)C3=CC=CC=C3

>  <Isomeric SMILES>
C1C(CC2=C1C(=NN2)C(=O)O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C13H12N2O2/c16-13(17)12-10-6-9(7-11(10)14-15-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)(H,16,17)

>  <InChI Key>
IARYZYADYJGHHA-UHFFFAOYSA-N

