Molecule FYI-1001524

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A

Molecule Summary:

ID: FYI-1001524
SMILES: COC(c1ccc2C(NC3=C(C(NCC4CCCO4)=O)SC(N3c2c1)=S)=O)=O

Received at FYIcenter.com on: 2022-08-25

Molecule ID: FYI-1001524 Edit

Molecule Structure SMILES String: COC(c1ccc2C(NC3=C(C(NCC4CCCO4)=O)SC(N3c2c1)=S)=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001524
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   15.6957    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2631    1.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8936    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9569    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3895    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4527    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7772    5.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444    3.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    1.9088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813    1.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2813    2.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507    0.3387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791    6.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4610    0.0000    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  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  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  2  0  0  0  0
 21 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 10  1  0  0  0  0
 24 23  1  0  0  0  0
 24  7  1  0  0  0  0
 25 24  2  0  0  0  0
 25  4  1  0  0  0  0
 26 22  2  0  0  0  0
 27  8  2  0  0  0  0
 28  3  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001524-3D
FYIcenter.com

 45 48  0  0  1  0  0  0  0  0999 V2000
    4.6823   -0.6728   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    0.4090   -1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    0.9844   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    2.0977   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    2.7496   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    3.7800   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    4.1787   -2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    5.2755   -3.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    5.6678   -4.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    5.1274   -5.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    5.5468   -6.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    6.6439   -7.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    6.9405   -8.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    8.0253   -9.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    7.5641  -10.5468 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2096    6.5604  -10.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    5.7691  -11.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    5.7509  -11.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    6.9534  -11.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    7.2327   -6.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    4.6661   -6.9041 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    3.6533   -5.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    4.0710   -4.5535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    3.5683   -3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    2.5103   -2.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    2.4739   -5.3322 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    5.7996   -2.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.6610    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -1.2582   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -1.3337   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -0.2762   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    2.4561    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    4.2783   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    6.4311   -4.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    6.4392   -8.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    8.7216   -9.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    8.5500   -8.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    8.4467  -11.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    7.0456  -10.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    5.8948   -9.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    6.2973  -12.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    4.7646  -11.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735    5.6973  -12.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    4.9084  -11.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    1.9611   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-01, 147👍, 0💬