Molecule FYI-1001161

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A

Molecule Summary:

ID: FYI-1001161
SMILES: Oc1ccc(CC2=NNC(=S)N2CCCC)cc1

Received at FYIcenter.com on: 2022-02-11

Molecule ID: FYI-1001161 Edit

Molecule Structure SMILES String: Oc1ccc(CC2=NNC(=S)N2CCCC)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001161
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357    1.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357    2.3624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    4.7722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199    2.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    3.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    7.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.7388    0.0000 C   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  1  0  0  0  0
  8  7  2  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 10  1  0  0  0  0
 12  7  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  5  1  0  0  0  0
 18 17  2  0  0  0  0
 18  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001161-3D
FYIcenter.com

 35 36  0  0  0  0  0  0  0  0999 V2000
   -6.6477    3.9098    2.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8562    2.9440    2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547    1.7761    2.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489    0.8092    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    1.0045    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.0218    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -1.3772    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -2.3013    1.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277   -3.3705    0.5195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488   -3.0606   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -4.1378   -1.6344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -1.7553   -0.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -0.9538   -2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6258   -3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016    0.0719   -4.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.5265   -5.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    2.1979    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    3.1647    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9706    3.5921    3.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261    1.6029    3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -0.0975    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -0.1470    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    0.3496   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -4.2466    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -0.0331   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -1.4945   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -1.5402   -3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.0315   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    0.9443   -4.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -0.6084   -4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    1.2282   -4.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    1.0310   -6.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -0.3257   -5.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    2.3926   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852    4.0901    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-07-01, 2782👍, 0💬