
 McN-A-343

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.8799    0.1270    0.4609 C   0  0  0  0  0
    2.4079    0.0232    0.4932 N   0  0  0  0  0
    2.8422   -0.2434    1.9170 C   0  0  0  0  0
    2.8329   -1.0920   -0.4329 C   0  0  0  0  0
    2.9607    1.3857    0.0000 C   0  0  0  0  0
    4.4047    1.3857    0.0000 C   0  0  0  0  0
    5.5949    1.3857    0.0000 C   0  0  0  0  0
    7.0389    1.3857    0.0000 C   0  0  0  0  0
    7.5732    2.6078    0.5113 O   0  0  0  0  0
    8.2089    2.5053    1.7073 C   0  0  0  0  0
    8.1189    1.5389    2.4490 O   0  0  0  0  0
    9.0052    3.6060    1.8518 N   0  0  0  0  0
    9.9626    3.8510    2.8506 C   0  0  0  0  0
   10.0671    3.1059    4.0256 C   0  0  0  0  0
   11.0714    3.4009    4.9509 C   0  0  0  0  0
   11.9813    4.4290    4.7121 C   0  0  0  0  0
   11.8777    5.1806    3.5448 C   0  0  0  0  0
   10.8659    4.8994    2.6240 C   0  0  0  0  0
   11.1900    2.4846    6.4044 Cl  0  0  0  0  0
    0.1288    3.3550   -0.7555 Cl  0  0  0  0  0
    0.5642    0.3008   -0.5704 H   0  0  0  0  0
    0.5697    0.9258    1.1386 H   0  0  0  0  0
    0.4704   -0.8267    0.8100 H   0  0  0  0  0
    2.5519    0.6074    2.5406 H   0  0  0  0  0
    3.9256   -0.3896    1.9440 H   0  0  0  0  0
    2.3442   -1.1541    2.2645 H   0  0  0  0  0
    2.5389   -0.8350   -1.4550 H   0  0  0  0  0
    2.3338   -2.0135   -0.1169 H   0  0  0  0  0
    3.9163   -1.2250   -0.3667 H   0  0  0  0  0
    2.5753    2.1508    0.6800 H   0  0  0  0  0
    2.5768    1.5366   -1.0128 H   0  0  0  0  0
    7.3972    1.3071   -1.0329 H   0  0  0  0  0
    7.4313    0.4999    0.5130 H   0  0  0  0  0
    8.9713    4.2324    1.0602 H   0  0  0  0  0
    9.3742    2.3020    4.2506 H   0  0  0  0  0
   12.7673    4.6479    5.4303 H   0  0  0  0  0
   12.5862    5.9828    3.3489 H   0  0  0  0  0
   10.8111    5.4950    1.7149 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  3  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
M  CHG  2   2   1  20  -1
M  END

>  <Chemical Name>
McN-A-343

>  <PubChem CID>
5926

>  <Formula>
C14H18Cl2N2O2

>  <Molecular Weight>
317.210000

>  <IUPAC Name>
4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+](C)(C)CC#CCOC(=O)NC1=CC(=CC=C1)Cl.[Cl-]

>  <Isomeric SMILES>
C[N+](C)(C)CC#CCOC(=O)NC1=CC(=CC=C1)Cl.[Cl-]

>  <InChI Std. ID>
InChI=1S/C14H17ClN2O2.ClH/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13;/h6-8,11H,9-10H2,1-3H3;1H

>  <InChI Key>
CXFZFEJJLNLOTA-UHFFFAOYSA-N

