
 Gavestinel

 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.6914   -1.6434    0.5385 C   0  0  0  0  0
   -1.2235   -0.4555   -0.0171 C   0  0  0  0  0
    0.1352   -0.3090   -0.3124 C   0  0  0  0  0
    1.0405   -1.3469   -0.0542 C   0  0  0  0  0
    0.5584   -2.5347    0.5001 C   0  0  0  0  0
   -0.8007   -2.6817    0.7956 C   0  0  0  0  0
    2.3981   -1.1152   -0.3685 N   0  0  0  0  0
    3.4580   -1.9731   -0.1557 C   0  0  0  0  0
    3.4148   -3.1004    0.3195 O   0  0  0  0  0
    4.7550   -1.3661   -0.5620 C   0  0  0  0  0
    5.8975   -1.9418   -0.1577 C   0  0  0  0  0
    7.1993   -1.4473   -0.4656 C   0  0  0  0  0
    7.8401   -0.4535    0.2585 C   0  0  0  0  0
    9.0867   -0.3089   -0.3067 N   0  0  0  0  0
    9.2596   -1.1700   -1.3621 C   0  0  0  0  0
   10.3746   -1.3487   -2.1947 C   0  0  0  0  0
   10.2864   -2.3097   -3.2064 C   0  0  0  0  0
    9.1367   -3.0650   -3.3895 C   0  0  0  0  0
    8.0459   -2.8652   -2.5424 C   0  0  0  0  0
    8.0792   -1.9100   -1.4994 C   0  0  0  0  0
    6.6122   -3.7734   -2.7519 Cl  0  0  0  0  0
   11.6370   -2.5566   -4.2470 Cl  0  0  0  0  0
    7.3992    0.3179    1.3886 C   0  0  0  0  0
    6.3163    0.3096    1.9500 O   0  0  0  0  0
    8.3788    1.1495    1.8095 O   0  0  0  0  0
   -2.7461   -1.7612    0.7718 H   0  0  0  0  0
   -1.9153    0.3579   -0.2188 H   0  0  0  0  0
    0.4733    0.6299   -0.7436 H   0  0  0  0  0
    1.2144   -3.3714    0.7185 H   0  0  0  0  0
   -1.1574   -3.6126    1.2296 H   0  0  0  0  0
    2.6077   -0.2023   -0.7484 H   0  0  0  0  0
    4.7542   -0.4739   -1.1735 H   0  0  0  0  0
    5.8565   -2.8441    0.4520 H   0  0  0  0  0
    9.7781    0.3463    0.0357 H   0  0  0  0  0
   11.2788   -0.7631   -2.0577 H   0  0  0  0  0
    9.0826   -3.8055   -4.1821 H   0  0  0  0  0
    7.9571    1.5991    2.5725 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 37  1  0  0  0
M  END

>  <Chemical Name>
Gavestinel

>  <PubChem CID>
6450546

>  <Formula>
C18H12Cl2N2O3

>  <Molecular Weight>
375.205000

>  <IUPAC Name>
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)NC(=O)C=CC2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)NC(=O)/C=C/C2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+

>  <InChI Key>
WZBNEZWCNKUOSM-VOTSOKGWSA-N

