
 CHEMBL76552

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.1106    2.4695   -5.2696 C   0  0  0  0  0
    3.5684    2.8045   -4.9974 C   0  0  0  0  0
    3.8325    2.9955   -3.5035 C   0  0  0  0  0
    5.2979    3.3456   -3.2404 C   0  0  0  0  0
    5.5782    3.5086   -1.7447 C   0  0  0  0  0
    7.0436    3.8706   -1.4952 C   0  0  0  0  0
    7.3561    3.9670    0.0028 C   0  0  0  0  0
    8.7771    4.2972    0.2214 N   0  0  0  0  0
    9.6661    3.1447    0.1025 C   0  0  0  0  0
    9.2112    5.5937   -0.0110 C   0  0  0  0  0
    8.6840    6.7434    0.3080 N   0  0  0  0  0
    7.5934    6.6882    1.1681 N   0  0  0  0  0
    6.9174    7.7895    1.1249 C   0  0  0  0  0
    5.7499    7.9491    1.9679 C   0  0  0  0  0
    5.3543    7.0932    2.9793 C   0  0  0  0  0
    4.2154    7.5909    3.5481 N   0  0  0  0  0
    3.8407    8.7557    2.9196 C   0  0  0  0  0
    4.7892    9.0102    1.9256 C   0  0  0  0  0
    4.6296   10.1609    1.1261 C   0  0  0  0  0
    3.5349   10.9967    1.3493 C   0  0  0  0  0
    2.6032   10.7257    2.3446 C   0  0  0  0  0
    2.7420    9.5940    3.1540 C   0  0  0  0  0
    3.4110   12.0940    0.5458 O   0  0  0  0  0
   10.3782    5.6761   -0.7161 N   0  0  0  0  0
    1.9477    2.3325   -6.3435 H   0  0  0  0  0
    1.4529    3.2740   -4.9264 H   0  0  0  0  0
    1.8187    1.5453   -4.7613 H   0  0  0  0  0
    3.8354    3.7173   -5.5433 H   0  0  0  0  0
    4.2009    1.9977   -5.3867 H   0  0  0  0  0
    3.5703    2.0770   -2.9648 H   0  0  0  0  0
    3.1889    3.7937   -3.1148 H   0  0  0  0  0
    5.5532    4.2741   -3.7659 H   0  0  0  0  0
    5.9417    2.5566   -3.6486 H   0  0  0  0  0
    5.3348    2.5750   -1.2235 H   0  0  0  0  0
    4.9311    4.2907   -1.3297 H   0  0  0  0  0
    7.2726    4.8242   -1.9862 H   0  0  0  0  0
    7.6881    3.1143   -1.9601 H   0  0  0  0  0
    7.1244    3.0094    0.4869 H   0  0  0  0  0
    6.6846    4.6864    0.4746 H   0  0  0  0  0
    9.1960    2.2339    0.4897 H   0  0  0  0  0
   10.5766    3.2975    0.6918 H   0  0  0  0  0
    9.9434    2.9664   -0.9420 H   0  0  0  0  0
    7.1921    8.6237    0.4573 H   0  0  0  0  0
    5.8035    6.1762    3.3406 H   0  0  0  0  0
    3.7157    7.1660    4.3167 H   0  0  0  0  0
    5.3385   10.3986    0.3385 H   0  0  0  0  0
    1.7555   11.3837    2.5088 H   0  0  0  0  0
    2.0194    9.3750    3.9331 H   0  0  0  0  0
    2.6023   12.5700    0.7948 H   0  0  0  0  0
   11.1257    5.1479   -0.2902 H   0  0  0  0  0
   10.6494    6.6523   -0.7711 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 24  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL76552

>  <PubChem CID>
135516796

>  <Formula>
C18H27N5O

>  <Molecular Weight>
329.448000

>  <IUPAC Name>
1-heptyl-2-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-1-methylguanidine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCN(C)C(=NN=CC1=CNC2=C1C=C(C=C2)O)N

>  <Isomeric SMILES>
CCCCCCCN(C)/C(=N/N=C/C1=CNC2=C1C=C(C=C2)O)/N

>  <InChI Std. ID>
InChI=1S/C18H27N5O/c1-3-4-5-6-7-10-23(2)18(19)22-21-13-14-12-20-17-9-8-15(24)11-16(14)17/h8-9,11-13,20,24H,3-7,10H2,1-2H3,(H2,19,22)/b21-13+

>  <InChI Key>
BCUWYGBYMHYDRM-FYJGNVAPSA-N

