
 CHEMBL2376487

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.9381    0.3197    0.1819 C   0  0  0  0  0
    2.4054    0.1084    0.0865 C   0  0  0  0  0
    3.1573   -1.0487    0.0241 C   0  0  0  0  0
    4.5330   -0.6850   -0.0567 C   0  0  0  0  0
    4.5854    0.7093   -0.0372 C   0  0  0  0  0
    3.2867    1.1625    0.0484 N   0  0  0  0  0
    5.7855    1.4288   -0.0953 C   0  0  0  0  0
    6.9756    0.6991   -0.1786 C   0  0  0  0  0
    6.9501   -0.7007   -0.2020 C   0  0  0  0  0
    5.7396   -1.4105   -0.1403 C   0  0  0  0  0
    8.2128   -1.4450   -0.2927 N   0  0  0  0  0
    8.1537   -2.6824   -0.3354 O   0  0  0  0  0
    9.2667   -0.7927   -0.3235 O   0  0  0  0  0
    2.6240   -2.3695    0.0494 C   0  0  0  0  0
    2.3959   -3.0619    1.1786 C   0  0  0  0  0
    1.8530   -4.4586    1.1835 C   0  0  0  0  0
    1.9128   -5.1200   -0.1236 N   0  0  0  0  0
    1.4344   -4.2179   -1.1780 C   0  0  0  0  0
    2.3059   -2.9574   -1.3018 C   0  0  0  0  0
    0.4287   -0.1494   -0.6659 H   0  0  0  0  0
    0.6828    1.3844    0.1800 H   0  0  0  0  0
    0.5484   -0.1194    1.1057 H   0  0  0  0  0
    3.0252    2.1382    0.0817 H   0  0  0  0  0
    5.7985    2.5143   -0.0758 H   0  0  0  0  0
    7.9174    1.2436   -0.2243 H   0  0  0  0  0
    5.7121   -2.4964   -0.1541 H   0  0  0  0  0
    2.6030   -2.6120    2.1458 H   0  0  0  0  0
    2.4239   -5.0617    1.8985 H   0  0  0  0  0
    0.8172   -4.4409    1.5417 H   0  0  0  0  0
    2.8873   -5.3554   -0.3123 H   0  0  0  0  0
    0.3905   -3.9416   -0.9808 H   0  0  0  0  0
    1.4369   -4.7535   -2.1339 H   0  0  0  0  0
    1.7770   -2.2313   -1.9314 H   0  0  0  0  0
    3.2448   -3.2122   -1.8102 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 26  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
M  CHG  2  11   1  13  -1
M  END

>  <Chemical Name>
CHEMBL2376487

>  <PubChem CID>
73347307

>  <Formula>
C14H15N3O2

>  <Molecular Weight>
257.293000

>  <IUPAC Name>
2-methyl-5-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C2=C(N1)C=CC(=C2)[N+](=O)[O-])C3=CCNCC3

>  <Isomeric SMILES>
CC1=C(C2=C(N1)C=CC(=C2)[N+](=O)[O-])C3=CCNCC3

>  <InChI Std. ID>
InChI=1S/C14H15N3O2/c1-9-14(10-4-6-15-7-5-10)12-8-11(17(18)19)2-3-13(12)16-9/h2-4,8,15-16H,5-7H2,1H3

>  <InChI Key>
BHGFZMQEWPXOSG-UHFFFAOYSA-N

