Molecule FYI-1002533

A

Molecule Summary:

ID: FYI-1002533
Names:
InChIKey: MQNXPLCTSHJVOU-SCWIMFDPSA-N
SMILES: COC(=O)C[C@@H](C)SCc3nc(C2=CNC(C(=O)N[C@H](CO)c1cccc(Cl)c1)C2)n[nH]3

Received at FYIcenter.com on: 2023-04-08

Molecule ID: FYI-1002533 Edit

Molecule Structure InChIKey: MQNXPLCTSHJVOU-SCWIMFDPSA-N

Molecule Structure SMILES String: COC(=O)C[C@@H](C)SCc3nc(C2=CNC(C(=O)N[C@H](CO)c1cccc(Cl)c1)C2)n[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002533
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
   18.5981    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5577    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8488    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8085    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1859    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2262    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0995    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0590    5.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7276    5.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4366    3.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6872    6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8336    7.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5545    8.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6178    6.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2255    7.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886    6.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    6.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1560    8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255    8.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157    8.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    8.5465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    9.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    9.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   11.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    9.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   10.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3178    5.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4309    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4714    4.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  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  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  1  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 23  1  0  0  0  0
 30 15  1  0  0  0  0
 30 12  1  0  0  0  0
 31  8  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002533-3D
FYIcenter.com

 58 60  0  0  1  0  0  0  0  0999 V2000
   18.1166   -1.1782    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4290    0.0504    3.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6807    1.1105    3.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8174    1.0646    2.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974    2.3445    3.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9618    3.3599    4.0520 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7721    2.7906    4.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5395    4.8696    4.9539 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8761    5.4430    3.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3715    5.8165    2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3136    5.0790    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8040    5.9337    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776    5.4994   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9498    4.3079   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7409    4.3246   -2.7916 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8913    5.4977   -3.1233 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.2369    6.0728   -4.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4420    6.7326   -5.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5242    5.8131   -4.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0879    6.3116   -6.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7698    5.4138   -7.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3353    4.1051   -7.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    6.5580   -5.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0923    7.8637   -6.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4643    8.0921   -5.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3416    7.0224   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8417    5.7261   -5.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9166    4.3995   -5.4642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.4740    5.4952   -5.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1868    6.4564   -1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5394    7.1657    0.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8916    7.0609    2.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8564   -1.9246    3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1640   -1.0613    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1260   -1.5227    3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9422    2.7492    3.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4532    2.0530    4.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5965    3.6651    3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0485    2.5160    5.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3762    1.8909    4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9463    3.5092    4.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6640    4.6935    3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3421    6.3137    4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2971    3.4132   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5509    3.4381   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8358    5.1944   -3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0730    5.2007   -4.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5983    7.2735   -6.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6877    5.3058   -7.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1752    5.8724   -8.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6008    3.4788   -7.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4272    8.7145   -6.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8521    9.1076   -5.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4086    7.2044   -5.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1065    4.4729   -5.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2808    6.9959   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9695    7.1836   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7985    7.8641    2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 38  1  6  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  2  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 19  1  0  0  0  0
 20 48  1  6  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1656👍, 0💬