Molecule FYI-1004187

A

Molecule Summary:

ID: FYI-1004187
Names:
InChIKey: LIVPWPZSZPGONZ-UHFFFAOYSA-N
SMILES: Cc1ccccc1.Cc1ccccc1.C.C=C1CCNCC1.CCC.CC(C)(C(=O)O)c1ccccc1.C.C=C

Received at FYIcenter.com on: 2023-08-21

Molecule ID: FYI-1004187 Edit

Molecule Structure InChIKey: LIVPWPZSZPGONZ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1ccccc1.Cc1ccccc1.C.C=C1CCNCC1.CCC.CC(C)(C(=O)O)c1ccccc1.C.C=C

Download SDF Download SVG Structure in 2D SDF:

FYI-1004187
FYIcenter.com

 40 36  0  0  0  0  0  0  0  0999 V2000
    6.0382   11.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   11.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806   10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    9.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    9.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   10.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592    8.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401   10.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4400    9.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8187    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2976   11.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   12.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0190   11.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1190   13.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   14.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    5.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2512    5.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7300    4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087    3.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0086    4.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1511    6.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    7.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    4.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    4.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    3.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    4.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    7.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8176    7.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   12.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   11.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 36  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 37 36  2  0  0  0  0
 40 39  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004187-3D
FYIcenter.com

 99 95  0  0  0  0  0  0  0  0999 V2000
    2.4920    0.0040   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.0050    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    1.1840    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    1.2060    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    0.0100   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -1.2020    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -1.1970    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.0040   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.0050    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    1.1840    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    1.2060    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    0.0100   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -1.2020    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -1.1970    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    2.4058   -2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.7762    1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    1.3905    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    2.7678    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5561    2.6119   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912    1.1134   -1.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462   -0.4826   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -0.3544    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -0.2281    3.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    0.8982    4.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    2.5861    3.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    0.0416   -2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.0195   -1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    1.1434   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    0.7631   -3.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    1.7059   -3.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    0.3074   -3.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246   -1.8975   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -3.0081   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -4.4117   -1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872   -4.8303   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -3.8464   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -2.5227   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.0087   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -3.4347    2.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -3.1367    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    1.0148   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -0.4833   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.5130    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    2.0784    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    2.1037    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    0.0126   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -2.0952    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -2.0969    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    1.0148   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -0.4833   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.5130    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    2.0784    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    2.1037    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    0.0126   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -2.0952    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -2.0969    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    2.8718   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    2.4046   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    1.3882   -3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    2.9351   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    1.2864    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    2.7241    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    3.6284    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    3.0016   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    3.4457   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    2.9194   -2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5830    1.5232   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863   -0.8739   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   -1.1172   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -0.4929    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -1.2800    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -0.7821    4.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -0.9656    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -0.0652    3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    0.4855    3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350    0.7509    5.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.1270    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    2.8948    4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    3.1457    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.7292   -2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -0.9044   -2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    0.0860   -3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    2.1467    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.9683    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    1.2125    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421    0.5193   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2643   -2.9490   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -5.2166   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -5.8667   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -4.0501   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -1.9615   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -0.6208   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    0.0279    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    0.3208   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    0.0077    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -3.2171    3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -3.8363    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -2.6386    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -3.2756    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  2  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  2  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 17  2  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 20  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 21  1  0  0  0  0
 20 67  1  0  0  0  0
 21 22  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 24  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 25  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 26 27  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 86  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 34  2  0  0  0  0
 33 87  1  0  0  0  0
 34 35  1  0  0  0  0
 34 88  1  0  0  0  0
 35 36  2  0  0  0  0
 35 89  1  0  0  0  0
 36 37  1  0  0  0  0
 36 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 39 40  2  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 3320👍, 0💬