Molecule FYI-1004445

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A

Molecule Summary:

ID: FYI-1004445
Names:
InChIKey: QMVMDCQJYKKNHM-UHFFFAOYSA-N
SMILES: CSC(=O)C1NCNC1SNC3NCc2cc(SC)ccc23

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004445 Edit

Molecule Structure InChIKey: QMVMDCQJYKKNHM-UHFFFAOYSA-N

Molecule Structure SMILES String: CSC(=O)C1NCNC1SNC3NCc2cc(SC)ccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1004445
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.8531    7.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    6.5971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    6.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    7.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    5.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.2679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    2.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    0.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0286    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286    2.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1286    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    2.2529    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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  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  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  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 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 15  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004445-3D
FYIcenter.com

 42 44  0  0  1  0  0  0  0  0999 V2000
    1.9263    0.8394    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.4202    1.0095 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    1.7910   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    2.6642   -0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944    1.7306   -0.5757 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2213    3.0042   -0.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    3.8016   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    2.8891   -2.6202 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    1.5458   -2.0890 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2077    0.7976   -2.9633 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -0.8057   -2.5123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -1.7667   -3.0800 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4680   -2.9791   -2.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -4.1288   -3.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -3.5691   -4.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -4.2359   -5.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -3.4895   -6.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -4.2156   -8.5431 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -5.6335   -8.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -2.0964   -6.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743   -1.4421   -5.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -2.1921   -4.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.0648    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    0.8809    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.7972    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    0.9321   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185    2.8043   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    4.5330   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350    4.3660   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    2.8824   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    0.9370   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -0.9231   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -1.4029   -3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -3.1224   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -4.8170   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -4.6581   -2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -5.3123   -5.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203   -6.0950   -9.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -6.3843   -7.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   -5.3186   -7.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -1.5044   -7.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -0.3692   -5.6303 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

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2023-09-16, 2108👍, 0💬