
 CHEMBL543964

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.1779    1.2866   -0.8031 C   0  0  0  0  0
    3.5554    0.8597   -0.5629 N   0  0  0  0  0
    4.6300    1.6826   -0.5561 C   0  0  0  0  0
    5.7838    0.9524   -0.2957 C   0  0  0  0  0
    5.3750   -0.3559   -0.1437 C   0  0  0  0  0
    4.0184   -0.3836   -0.3124 C   0  0  0  0  0
    3.3025   -1.5741   -0.2178 C   0  0  0  0  0
    4.0090   -2.7594    0.0450 C   0  0  0  0  0
    5.4325   -2.7468    0.2125 C   0  0  0  0  0
    6.1108   -1.5067    0.1271 C   0  0  0  0  0
    6.2078   -3.9302    0.4832 N   0  0  0  0  0
    5.7972   -5.2230    0.2804 C   0  0  0  0  0
    4.7034   -5.4499   -0.2004 O   0  0  0  0  0
    6.6284   -6.2571    0.6236 N   0  0  0  0  0
    6.3555   -7.6586    0.4276 C   0  0  0  0  0
    5.3724   -8.1459   -0.4723 C   0  0  0  0  0
    5.1627   -9.5199   -0.6168 C   0  0  0  0  0
    5.9175  -10.4290    0.1216 C   0  0  0  0  0
    6.8959   -9.9685    1.0019 C   0  0  0  0  0
    7.1195   -8.5958    1.1494 C   0  0  0  0  0
    1.3199    2.8549    3.0999 Cl  0  0  0  0  0
    1.4682    0.4379   -0.7579 H   0  0  0  0  0
    2.1025    1.7509   -1.8086 H   0  0  0  0  0
    1.8804    2.0310   -0.0353 H   0  0  0  0  0
    4.5823    2.7500   -0.7299 H   0  0  0  0  0
    6.7939    1.3342   -0.2290 H   0  0  0  0  0
    2.2294   -1.6044   -0.3388 H   0  0  0  0  0
    3.4228   -3.6552    0.1320 H   0  0  0  0  0
    7.1851   -1.4490    0.2532 H   0  0  0  0  0
    7.1733   -3.7875    0.8187 H   0  0  0  0  0
    7.5108   -6.0169    1.1017 H   0  0  0  0  0
    4.7738   -7.4992   -1.0874 H   0  0  0  0  0
    4.4123   -9.8793   -1.3097 H   0  0  0  0  0
    5.7472  -11.4915    0.0061 H   0  0  0  0  0
    7.4833  -10.6765    1.5717 H   0  0  0  0  0
    7.8829   -8.2589    1.8395 H   0  0  0  0  0
    2.6908    2.8269    3.2096 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543964

>  <PubChem CID>
45259292

>  <Formula>
C16H16ClN3O

>  <Molecular Weight>
301.774000

>  <IUPAC Name>
1-(1-methylindol-5-yl)-3-phenylurea;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CC=CC=C3.Cl

>  <Isomeric SMILES>
CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C16H15N3O.ClH/c1-19-10-9-12-11-14(7-8-15(12)19)18-16(20)17-13-5-3-2-4-6-13;/h2-11H,1H3,(H2,17,18,20);1H

>  <InChI Key>
BEJJGNCQRGGHES-UHFFFAOYSA-N

