
 Abbott-81988

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.5039    0.0861    4.1195 C   0  0  0  0  0
    3.8886    0.3835    2.6772 C   0  0  0  0  0
    2.6846    0.2565    1.7380 C   0  0  0  0  0
    3.0123    0.5302    0.3356 N   0  0  0  0  0
    4.1927   -0.0688   -0.2860 C   0  0  0  0  0
    4.0499   -1.5764   -0.3565 C   0  0  0  0  0
    5.0806   -2.4302    0.0454 C   0  0  0  0  0
    4.9355   -3.8223   -0.0600 C   0  0  0  0  0
    3.7468   -4.4067   -0.5308 C   0  0  0  0  0
    2.7216   -3.5300   -0.9288 C   0  0  0  0  0
    2.8795   -2.1451   -0.8700 C   0  0  0  0  0
    3.5683   -5.8769   -0.6773 C   0  0  0  0  0
    2.9947   -6.3484   -1.8861 C   0  0  0  0  0
    2.7830   -7.7049   -2.1398 C   0  0  0  0  0
    3.1554   -8.6455   -1.1944 C   0  0  0  0  0
    3.7345   -8.2232    0.0003 C   0  0  0  0  0
    3.9411   -6.8525    0.2802 C   0  0  0  0  0
    4.5492   -6.5485    1.5692 C   0  0  0  0  0
    4.1434   -5.6040    2.4342 N   0  0  0  0  0
    5.0443   -5.7727    3.4111 N   0  0  0  0  0
    5.9290   -6.7594    3.2349 N   0  0  0  0  0
    5.6174   -7.2750    2.0552 N   0  0  0  0  0
    2.5403    1.6957   -0.2450 C   0  0  0  0  0
    1.1742    1.9481   -0.4620 C   0  0  0  0  0
    0.8025    3.1418   -1.1072 C   0  0  0  0  0
    1.7737    4.0483   -1.5104 C   0  0  0  0  0
    3.0910    3.7302   -1.2576 C   0  0  0  0  0
    3.4840    2.5897   -0.6492 N   0  0  0  0  0
    0.1164    0.9543   -0.1328 C   0  0  0  0  0
    0.2061   -0.2496    0.0210 O   0  0  0  0  0
   -1.0902    1.5457   -0.0027 O   0  0  0  0  0
    4.3895    0.1194    4.7624 H   0  0  0  0  0
    3.0608   -0.9113    4.2091 H   0  0  0  0  0
    2.7830    0.8188    4.4943 H   0  0  0  0  0
    4.6769   -0.3208    2.3911 H   0  0  0  0  0
    4.3171    1.3902    2.6110 H   0  0  0  0  0
    1.8957    0.9306    2.0969 H   0  0  0  0  0
    2.2751   -0.7579    1.8135 H   0  0  0  0  0
    5.1043    0.2218    0.2491 H   0  0  0  0  0
    4.3234    0.2706   -1.3232 H   0  0  0  0  0
    6.0079   -2.0238    0.4418 H   0  0  0  0  0
    5.7745   -4.4469    0.2371 H   0  0  0  0  0
    1.7730   -3.9148   -1.2978 H   0  0  0  0  0
    2.0664   -1.5053   -1.2068 H   0  0  0  0  0
    2.7125   -5.6410   -2.6657 H   0  0  0  0  0
    2.3344   -8.0173   -3.0792 H   0  0  0  0  0
    3.0009   -9.7042   -1.3834 H   0  0  0  0  0
    4.0230   -8.9775    0.7319 H   0  0  0  0  0
    5.0620   -5.1852    4.2394 H   0  0  0  0  0
   -0.2416    3.3561   -1.3227 H   0  0  0  0  0
    1.5084    4.9676   -2.0202 H   0  0  0  0  0
    3.8958    4.3976   -1.5534 H   0  0  0  0  0
   -1.6849    0.7933    0.2032 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 23  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
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 12 17  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
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 31 53  1  0  0  0
M  END

>  <Chemical Name>
Abbott-81988

>  <PubChem CID>
132387

>  <Formula>
C23H22N6O2

>  <Molecular Weight>
414.469000

>  <IUPAC Name>
2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=C(C=CC=N4)C(=O)O

>  <Isomeric SMILES>
CCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=C(C=CC=N4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)

>  <InChI Key>
DLMNZGAILMQDHA-UHFFFAOYSA-N

