
 Butanedioic acid, compd. with 5-methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (1:1)

 47 48  0  0  0  0  0  0  0  0999 V2000
    4.8403    5.0283   -5.5465 C   0  0  0  0  0
    3.9180    4.8130   -4.4846 O   0  0  0  0  0
    4.3513    5.1674   -3.2342 C   0  0  0  0  0
    3.3300    5.4415   -2.3160 C   0  0  0  0  0
    3.6535    5.8216   -0.9975 C   0  0  0  0  0
    4.9995    5.8890   -0.6346 C   0  0  0  0  0
    6.0357    5.5988   -1.5286 C   0  0  0  0  0
    5.6864    5.2363   -2.8366 C   0  0  0  0  0
    5.0461    6.2755    0.6868 N   0  0  0  0  0
    3.7785    6.4593    1.1737 C   0  0  0  0  0
    2.8967    6.1929    0.1507 C   0  0  0  0  0
    1.4816    6.2957    0.2598 C   0  0  0  0  0
    0.6823    5.2896    0.6519 C   0  0  0  0  0
   -0.8077    5.4180    0.7373 C   0  0  0  0  0
   -1.3403    6.6105    0.0740 N   0  0  0  0  0
   -0.5387    7.7934    0.3977 C   0  0  0  0  0
    0.9108    7.6461   -0.0915 C   0  0  0  0  0
    0.1747   -1.2554   -0.0599 C   0  0  0  0  0
    0.3998    0.2233    0.2187 C   0  0  0  0  0
    1.8340    0.5984   -0.0260 C   0  0  0  0  0
    2.6797   -0.1240   -0.5335 O   0  0  0  0  0
    2.1150    1.8424    0.3918 O   0  0  0  0  0
    0.8349   -2.1126    0.9890 C   0  0  0  0  0
    0.2568   -2.5242    1.9827 O   0  0  0  0  0
    2.1402   -2.3643    0.7533 O   0  0  0  0  0
    4.3058    4.8728   -6.4887 H   0  0  0  0  0
    5.6611    4.3054   -5.5087 H   0  0  0  0  0
    5.2190    6.0563   -5.5429 H   0  0  0  0  0
    2.2900    5.3797   -2.6241 H   0  0  0  0  0
    7.0771    5.6521   -1.2278 H   0  0  0  0  0
    6.4911    4.9991   -3.5255 H   0  0  0  0  0
    5.8971    6.4110    1.2146 H   0  0  0  0  0
    3.6169    6.7711    2.1967 H   0  0  0  0  0
    1.1084    4.3278    0.9218 H   0  0  0  0  0
   -1.2656    4.5385    0.2717 H   0  0  0  0  0
   -1.1016    5.4152    1.7936 H   0  0  0  0  0
   -2.3016    6.7554    0.3764 H   0  0  0  0  0
   -0.5587    7.9746    1.4803 H   0  0  0  0  0
   -0.9876    8.6726   -0.0778 H   0  0  0  0  0
    1.5079    8.4516    0.3540 H   0  0  0  0  0
    0.9441    7.7763   -1.1810 H   0  0  0  0  0
   -0.8987   -1.4791   -0.0349 H   0  0  0  0  0
    0.5271   -1.5583   -1.0521 H   0  0  0  0  0
    0.1424    0.4611    1.2563 H   0  0  0  0  0
   -0.2234    0.8211   -0.4548 H   0  0  0  0  0
    3.0576    2.0077    0.1745 H   0  0  0  0  0
    2.5139   -1.8648   -0.0108 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 46  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
Butanedioic acid, compd. with 5-methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (1:1)

>  <PubChem CID>
108028

>  <Formula>
C18H22N2O5

>  <Molecular Weight>
346.383000

>  <IUPAC Name>
butanedioic acid;5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C14H16N2O.C4H6O4/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10;5-3(6)1-2-4(7)8/h2-4,8-9,15-16H,5-7H2,1H3;1-2H2,(H,5,6)(H,7,8)

>  <InChI Key>
AFNQSRYIQUAMNM-UHFFFAOYSA-N

