Molecule FYI-1007042

A

Molecule Summary:

ID: FYI-1007042
Names:
InChIKey: XTRIWHYPOKQTOH-UHFFFAOYSA-N
SMILES: CCc4cc3C(=O)c1c(n(C(=O)NC(C(=O)O)C(C)C)c2ccccc12)C(C)(C)c3cc4N6CCC(N5CCOCC5)CC6

Received at FYIcenter.com on: 2024-01-25

Molecule ID: FYI-1007042 Edit

Molecule Structure InChIKey: XTRIWHYPOKQTOH-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4cc3C(=O)c1c(n(C(=O)NC(C(=O)O)C(C)C)c2ccccc12)C(C)(C)c3cc4N6CCC(N5CCOCC5)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1007042
FYIcenter.com

 44 49  0  0  0  0  0  0  0  0999 V2000
    9.2248   10.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554   10.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    9.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595    8.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9269    6.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637    5.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2331    6.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    4.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943    2.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5005    2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    3.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248    5.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    5.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575    6.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    7.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    8.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    9.9767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   11.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   12.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   12.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   13.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   14.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   15.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   15.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   12.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   10.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    9.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 20  5  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 27  1  0  0  0  0
 33 26  1  0  0  0  0
 34 33  1  0  0  0  0
 34 23  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007042-3D
FYIcenter.com

 88 93  0  0  1  0  0  0  0  0999 V2000
    0.8474    0.2040    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -0.2614   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -1.0972    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -2.5091    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -3.4279    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -4.8930    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -5.3204    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -5.7507    2.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -5.2673    3.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -6.2924    4.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639   -6.1893    6.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -5.5559    6.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -6.7690    7.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -6.6530    8.5712 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3303   -6.3329    9.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -6.6674    8.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -5.6701   10.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001   -7.9289    9.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -9.1739    8.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -8.1851    8.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -7.4614    4.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -8.7889    4.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -9.7813    3.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -9.4704    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -8.1593    2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -7.1388    2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -3.8141    4.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -3.3267    5.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -3.6158    4.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -2.9292    2.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -1.5434    3.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.5884    2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.7420    2.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    1.7446    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    2.9674    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    3.6228    3.2121 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3901    4.2660    2.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    4.9425    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    6.3135    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    7.2024    2.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    6.6470    3.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    5.2612    3.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.5191    4.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    1.2245    3.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    0.9345   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    0.6691    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -0.6422   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    0.5838   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -0.8414   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -2.8890   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -7.0543    6.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -5.7936    8.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -5.4216   10.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -7.7838   10.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -9.3342    7.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -9.0911    9.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512  -10.0699    9.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037   -8.3398    7.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335   -9.0826    8.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -7.3450    8.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -9.0573    5.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303  -10.8122    4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719  -10.2535    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -7.9265    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -3.9434    6.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -3.3427    4.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -2.2989    5.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -4.3991    4.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647   -2.6643    4.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -3.6216    3.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -1.1786    4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    2.0369    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    1.3396    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    3.6755    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481    2.6660    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    4.3872    3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    5.0996    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    4.3044    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.7675    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    6.2340    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    7.3414    4.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    6.6047    3.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    5.3966    3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    4.8816    4.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    2.8803    5.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    2.2730    4.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    1.3739    3.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    0.4930    4.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2  3  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  2  0  0  0  0
  4  5  2  0  0  0  0
  4 50  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 61  1  0  0  0  0
 23 24  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  2  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 71  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 36  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 36 76  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 39 40  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 44  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 1019👍, 0💬