
 CHEMBL77642

 44 45  0  0  0  0  0  0  0  0999 V2000
    4.4933   -0.6802   -3.0386 C   0  0  0  0  0
    4.0906    0.7471   -2.7049 C   0  0  0  0  0
    4.6486    1.1849   -1.3508 C   0  0  0  0  0
    4.2539    2.6296   -1.0326 C   0  0  0  0  0
    4.8013    3.1048    0.3110 C   0  0  0  0  0
    6.2604    3.1221    0.3097 N   0  0  0  0  0
    6.8954    4.1590   -0.1067 C   0  0  0  0  0
    6.3997    5.3299   -0.5854 N   0  0  0  0  0
    8.2671    4.1610   -0.0626 N   0  0  0  0  0
    9.0329    5.2990   -0.0243 N   0  0  0  0  0
   10.2418    5.1200    0.4054 C   0  0  0  0  0
   11.1070    6.2498    0.5446 C   0  0  0  0  0
   12.3745    6.3926    1.0524 C   0  0  0  0  0
   13.1800    5.3834    1.5761 C   0  0  0  0  0
   14.4214    5.8793    2.0368 C   0  0  0  0  0
   14.7857    7.2618    1.9634 C   0  0  0  0  0
   13.9461    8.2671    1.4263 C   0  0  0  0  0
   12.7089    7.7939    0.9645 C   0  0  0  0  0
   11.6860    8.4627    0.4116 N   0  0  0  0  0
   10.7551    7.5211    0.1731 N   0  0  0  0  0
   15.2262    4.8913    2.5587 O   0  0  0  0  0
   16.4962    5.2839    3.0639 C   0  0  0  0  0
    4.1083   -0.9616   -4.0237 H   0  0  0  0  0
    4.0910   -1.3833   -2.3025 H   0  0  0  0  0
    5.5827   -0.7868   -3.0567 H   0  0  0  0  0
    2.9970    0.8220   -2.7005 H   0  0  0  0  0
    4.4588    1.4165   -3.4911 H   0  0  0  0  0
    5.7405    1.0881   -1.3613 H   0  0  0  0  0
    4.2726    0.5192   -0.5642 H   0  0  0  0  0
    3.1597    2.7042   -1.0076 H   0  0  0  0  0
    4.6016    3.2922   -1.8337 H   0  0  0  0  0
    4.4714    2.4236    1.1042 H   0  0  0  0  0
    4.3771    4.0810    0.5701 H   0  0  0  0  0
    5.4917    5.6026   -0.2433 H   0  0  0  0  0
    7.1029    6.0582   -0.5105 H   0  0  0  0  0
    8.6164    3.2884    0.3302 H   0  0  0  0  0
   10.6240    4.1246    0.6936 H   0  0  0  0  0
   12.9201    4.3360    1.6428 H   0  0  0  0  0
   15.7529    7.5948    2.3325 H   0  0  0  0  0
   14.2261    9.3102    1.3776 H   0  0  0  0  0
    9.8753    7.8039   -0.2461 H   0  0  0  0  0
   16.9965    4.3875    3.4428 H   0  0  0  0  0
   16.3898    5.9829    3.8999 H   0  0  0  0  0
   17.1233    5.7040    2.2708 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL77642

>  <PubChem CID>
135458020

>  <Formula>
C15H22N6O

>  <Molecular Weight>
302.382000

>  <IUPAC Name>
1-[(E)-(5-methoxy-2H-indazol-3-yl)methylideneamino]-2-pentylguanidine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN=C(N)NN=CC1=C2C=C(C=CC2=NN1)OC

>  <Isomeric SMILES>
CCCCCN=C(N)N/N=C/C1=C2C=C(C=CC2=NN1)OC

>  <InChI Std. ID>
InChI=1S/C15H22N6O/c1-3-4-5-8-17-15(16)21-18-10-14-12-9-11(22-2)6-7-13(12)19-20-14/h6-7,9-10H,3-5,8H2,1-2H3,(H,19,20)(H3,16,17,21)/b18-10+

>  <InChI Key>
BVNHPTDEYQDPMU-VCHYOVAHSA-N

