
 AC1NV8AN

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.6947   -0.3821    0.2838 C   0  0  0  0  0
    2.1219   -0.2128    0.0571 N   0  0  0  0  0
    2.9013    1.0264    0.0856 C   0  0  0  0  0
    4.3266    0.6422    0.0663 C   0  0  0  0  0
    4.3073   -0.7760   -0.0281 C   0  0  0  0  0
    2.9806   -1.2269   -0.0501 N   0  0  0  0  0
    2.9437   -2.6717   -0.1590 C   0  0  0  0  0
    4.2973   -3.1396   -0.1874 C   0  0  0  0  0
    5.2143   -1.9530   -0.1074 C   0  0  0  0  0
    6.5521   -1.8679   -0.1007 C   0  0  0  0  0
    7.4798   -2.9933   -0.1680 C   0  0  0  0  0
    7.9182   -3.6157    0.9975 C   0  0  0  0  0
    8.8062   -4.6978    0.9258 C   0  0  0  0  0
    9.2857   -5.1990   -0.2978 C   0  0  0  0  0
    8.8365   -4.5349   -1.4526 C   0  0  0  0  0
    7.9459   -3.4531   -1.3967 C   0  0  0  0  0
   10.1918   -6.2611   -0.3476 N   0  0  0  0  0
   10.6531   -6.7680   -1.6387 C   0  0  0  0  0
   10.1834   -7.2366    0.7439 C   0  0  0  0  0
    4.5338   -4.5016   -0.2889 C   0  0  0  0  0
    3.4196   -5.3618   -0.3676 C   0  0  0  0  0
    2.0903   -4.8605   -0.3542 C   0  0  0  0  0
    1.8407   -3.4872   -0.2526 C   0  0  0  0  0
    3.6355   -6.8159   -0.4714 N   0  0  0  0  0
    2.6312   -7.5353   -0.5442 O   0  0  0  0  0
    4.8034   -7.2221   -0.4763 O   0  0  0  0  0
    2.4052    2.4458    0.1100 C   0  0  0  0  0
    1.1498    2.7752   -0.4094 C   0  0  0  0  0
    0.7085    4.1012   -0.3884 C   0  0  0  0  0
    1.5193    5.1015    0.1429 C   0  0  0  0  0
    2.7779    4.7818    0.6452 C   0  0  0  0  0
    3.2257    3.4590    0.6234 C   0  0  0  0  0
    0.2818    0.4859    0.8009 H   0  0  0  0  0
    0.5262   -1.2439    0.9329 H   0  0  0  0  0
    0.1951   -0.5260   -0.6767 H   0  0  0  0  0
    5.1878    1.2935    0.0824 H   0  0  0  0  0
    7.0489   -0.9010   -0.0373 H   0  0  0  0  0
    7.5931   -3.2691    1.9753 H   0  0  0  0  0
    9.1377   -5.1290    1.8663 H   0  0  0  0  0
    9.1683   -4.8483   -2.4385 H   0  0  0  0  0
    7.6364   -2.9813   -2.3262 H   0  0  0  0  0
   11.0918   -5.9684   -2.2458 H   0  0  0  0  0
    9.8339   -7.2420   -2.1901 H   0  0  0  0  0
   11.4453   -7.5139   -1.5075 H   0  0  0  0  0
    9.1798   -7.6499    0.8946 H   0  0  0  0  0
   10.5396   -6.7886    1.6773 H   0  0  0  0  0
   10.8553   -8.0768    0.5351 H   0  0  0  0  0
    5.5433   -4.9030   -0.3111 H   0  0  0  0  0
    1.2436   -5.5452   -0.4278 H   0  0  0  0  0
    0.8244   -3.1195   -0.2637 H   0  0  0  0  0
    0.5091    2.0404   -0.8848 H   0  0  0  0  0
   -0.2644    4.3620   -0.8010 H   0  0  0  0  0
    1.1744    6.1337    0.1562 H   0  0  0  0  0
    3.4107    5.5668    1.0553 H   0  0  0  0  0
    4.2083    3.2509    1.0391 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8 20  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 32  2  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
M  CHG  3   2   1  24   1  26  -1
M  END

>  <Chemical Name>
AC1NV8AN

>  <PubChem CID>
5472652

>  <Formula>
C26H23N4O2+

>  <Molecular Weight>
423.496000

>  <IUPAC Name>
N,N-dimethyl-4-[(Z)-(1-methyl-6-nitro-2-phenylpyrazolo[1,5-a]indol-1-ium-4-ylidene)methyl]aniline

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+]1=C(C=C2N1C3=C(C2=CC4=CC=C(C=C4)N(C)C)C=C(C=C3)[N+](=O)[O-])C5=CC=CC=C5

>  <Isomeric SMILES>
C[N+]1=C(C=C\2N1C3=C(/C2=C/C4=CC=C(C=C4)N(C)C)C=C(C=C3)[N+](=O)[O-])C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C26H23N4O2/c1-27(2)20-11-9-18(10-12-20)15-22-23-16-21(30(31)32)13-14-24(23)29-26(22)17-25(28(29)3)19-7-5-4-6-8-19/h4-17H,1-3H3/q+1

>  <InChI Key>
GYHTULPWVMYQCQ-UHFFFAOYSA-N

