Molecule FYI-1005715

A

Molecule Summary:

ID: FYI-1005715
Names:
InChIKey: WDFSUVBQFGECCQ-JNKIDDAASA-N
SMILES: CCN(CC)C(=O)[C@@H]3C=C2c1cccc4c1C(C[C@H]2N(C)C3)CN4C(C)O

Received at FYIcenter.com on: 2023-11-11

Molecule ID: FYI-1005715 Edit

Molecule Structure InChIKey: WDFSUVBQFGECCQ-JNKIDDAASA-N

Molecule Structure SMILES String: CCN(CC)C(=O)[C@@H]3C=C2c1cccc4c1C(C[C@H]2N(C)C3)CN4C(C)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005715
FYIcenter.com

 27 30  0  0  1  0  0  0  0  0999 V2000
    3.6293   10.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   10.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   10.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    8.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    8.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    8.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    6.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    6.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    6.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    6.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285    2.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2966    3.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   10.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8714    1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  2  0  0  0  0
 15  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 11  1  0  0  0  0
 22  8  1  0  0  0  0
 23  3  1  0  0  0  0
 24 23  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005715-3D
FYIcenter.com

 58 61  0  0  1  0  0  0  0  0999 V2000
    6.2907   -1.3399   -5.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0901   -1.0078   -4.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4252   -3.2735 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -1.2010   -2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036   -2.7066   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    0.9396   -3.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    1.6121   -4.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    1.5995   -2.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8960    2.0019   -2.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    3.2945   -2.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    3.7283   -3.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    3.0062   -4.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    3.6610   -5.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    5.0605   -5.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    5.7655   -4.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    5.0737   -3.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    6.0771   -2.5699 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9281    5.5134   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    4.4105   -2.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8431    4.1020   -1.8853 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    4.7903   -2.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321    2.6982   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    7.0641   -3.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    7.0935   -4.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    8.2499   -4.3772 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1994    8.5848   -5.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    8.0968   -3.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -1.7908   -6.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444   -0.4415   -6.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -2.0403   -5.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8699   -0.2834   -4.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175   -1.8898   -3.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789   -0.9989   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -0.7957   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -3.1646   -2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -3.1046   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -3.0085   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    0.9144   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    1.2186   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.9651   -4.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    3.0895   -6.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    5.5519   -5.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    6.5209   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    5.0843   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    6.3317   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    4.8039   -3.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    5.8696   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    4.4218   -3.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    4.6603   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    2.6079   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854    2.4614   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    6.7043   -4.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    8.0489   -3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    9.1177   -4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    9.0099   -5.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    7.7142   -6.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    9.3079   -6.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    8.9088   -3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8  6  1  0  0  0  0
  8 38  1  1  0  0  0
  9 10  2  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 2826👍, 0💬