Molecule FYI-1016209

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A

Molecule Summary:

ID: FYI-1016209
Names:
InChIKey: UAEISGUEPDNSAJ-UHFFFAOYSA-N
SMILES: COC2C=CC(NC(=S)NCCCn1ccnc1)=CC2OC

Received at FYIcenter.com on: 2025-11-29

Molecule ID: FYI-1016209 Edit

Molecule Structure InChIKey: UAEISGUEPDNSAJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COC2C=CC(NC(=S)NCCCn1ccnc1)=CC2OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1016209
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.1277    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 C   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
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  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
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016209-3D
FYIcenter.com

 44 45  0  0  1  0  0  0  0  0999 V2000
    1.0804   -0.0547    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    0.1003    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.1026    0.0303 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4336   -1.7389    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -2.9644    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -3.7527    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -4.8711    1.3472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -5.9440    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -6.6089   -0.6790 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -6.5354    1.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -5.8912    2.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886   -4.6965    2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -5.1114    1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -3.9831    1.4267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -3.5126    2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883   -2.4517    1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -2.2722    0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -3.2150    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -3.3246   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -2.0816   -1.0570 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6292   -2.6019   -1.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -1.6376   -2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    0.9468    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -0.5378    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.6044    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -0.7415   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.1670    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -3.3757    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -4.9888    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -7.3378    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -5.5685    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -6.6514    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -3.9397    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -4.2107    3.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -5.8378    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -5.5749    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -3.9514    3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8224   -1.8082    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -3.3818   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -3.8680   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -1.5683   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -2.1737   -3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -0.9979   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -1.0350   -3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
$$$$

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2025-12-09, 642👍, 0💬