Molecule FYI-1003691

Molecule Summary:

ID: FYI-1003691
Names:
InChIKey: XKWCTHKJQNUFOQ-UHFFFAOYSA-N
SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C5CCCN5C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C6CCCN6C(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C8CCCN8C(=O)C(N)Cc9ccc(O)cc9)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc%10ccc(O)cc%10)C(N)=O)C(C)O)C(C)CC

Received at FYIcenter.com on: 2023-07-19

Molecule ID: FYI-1003691 Edit

Molecule Structure InChIKey: XKWCTHKJQNUFOQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C5CCCN5C(=O)C(C)NC(

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FYI-1003691
FYIcenter.com

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300295  1  0  0  0  0
301298  1  0  0  0  0
302293  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003691-3D
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278282  0  0  1  0  0  0  0  0999 V2000
   18.4462   24.1050   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6938   25.7821   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7577   24.1218   -3.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0921   22.1554   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1528   21.3873   -2.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5153   21.6537   -2.3513 C   0  0  3  0  0  0  0  0  0  0  0  0
   23.4248   20.4400   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7078   20.6542    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3798   21.3257    2.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7296   21.6385    2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4067   21.3259    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0109   20.4972   -5.1533 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.4742   20.0171   -5.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5866   20.9340   -4.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9748   22.0688   -5.4806 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1525   19.4580   -5.7834 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0412   19.7985   -6.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7668   20.9466   -6.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3170   18.5958   -7.2246 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.7929   18.8584   -7.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9283   17.6835   -7.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0065   16.4740   -6.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2263   15.3629   -7.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9319   15.1369   -6.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6342   13.8224   -6.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7567   18.4313   -8.6374 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0842   18.4959   -9.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9804   18.6546   -8.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3683   18.0808  -10.4551 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.8186   18.3162  -10.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1601   17.8717  -12.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2820   18.5356  -13.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6334   18.0937  -12.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1353   16.6716  -10.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9143   15.9064  -11.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8428   16.3120  -12.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8336   14.4500  -11.1389 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.0299   14.2285   -9.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6898   14.0125  -12.5625 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4494   12.9974  -14.7918 C   0  0  3  0  0  0  0  0  0  0  0  0
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   22.8029   14.8681  -15.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4436   11.4811  -15.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6395   10.1454  -14.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7012   10.0342  -13.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8540    8.6037  -15.1573 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.8014    7.5498  -15.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2793    7.5429  -15.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4057    8.0047  -16.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9850    7.9741  -16.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3572    7.5274  -15.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0029    7.6056  -15.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1810    7.0791  -14.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6099    7.0717  -14.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2592    8.4550  -15.6005 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8954    9.3549  -16.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2959   10.2460  -17.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4154    9.2612  -16.2954 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.1273    9.9342  -17.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9591    9.2623  -18.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5217   10.0085  -19.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5197    9.4487  -21.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9304    8.1318  -21.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5938   10.0247  -15.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0489    9.5131  -13.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3303    8.3208  -13.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1549   10.5568  -12.6890 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.4074   12.0067  -13.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8515   13.0314  -12.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1989   12.7047  -11.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5835   13.7531  -10.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7312   13.8122   -9.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4700   12.8574   -9.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1042   15.0800   -9.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1364   10.5563  -11.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9752    9.7832  -11.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7794    8.8840  -12.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9636   10.0392  -10.3082 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.5163   11.0695   -9.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4456   10.1373  -10.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8792   11.1094  -11.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6485   12.0238  -11.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2345   10.9325  -11.9558 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.3665   12.0789  -11.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0055   12.7924  -11.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7433   14.6284  -10.8417 S   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7329   10.3368  -17.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8809    9.2451  -21.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2728    8.4066  -20.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7596    7.1959  -19.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005    6.6746  -18.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7128    6.3569  -20.5333 C   0  0  3  0  0  0  0  0  0  0  0  0
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   24.3244    7.2040  -21.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5845    6.8914  -21.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3408    7.1582  -26.5608 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.6793    6.7220  -27.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2496    6.3506  -27.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9359    6.8036  -26.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
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110111  1  0  0  0  0
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114251  1  0  0  0  0
115116  2  0  0  0  0
115117  1  0  0  0  0
117118  1  0  0  0  0
117123  1  0  0  0  0
117252  1  0  0  0  0
118119  1  0  0  0  0
118253  1  0  0  0  0
118254  1  0  0  0  0
119120  1  0  0  0  0
119255  1  0  0  0  0
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120121  2  0  0  0  0
120122  1  0  0  0  0
122257  1  0  0  0  0
123124  1  0  0  0  0
123258  1  0  0  0  0
124125  2  0  0  0  0
124126  1  0  0  0  0
126127  1  0  0  0  0
126128  1  0  0  0  0
126259  1  0  0  0  0
127260  1  0  0  0  0
127261  1  0  0  0  0
127262  1  0  0  0  0
128129  1  0  0  0  0
128263  1  0  0  0  0
129130  2  0  0  0  0
129131  1  0  0  0  0
131132  1  0  0  0  0
131135  1  0  0  0  0
131264  1  0  0  0  0
132133  1  0  0  0  0
132265  1  0  0  0  0
132266  1  0  0  0  0
133134  1  0  0  0  0
133267  1  0  0  0  0
133268  1  0  0  0  0
134135  1  0  0  0  0
134269  1  0  0  0  0
134270  1  0  0  0  0
135136  1  0  0  0  0
136137  2  0  0  0  0
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138139  1  0  0  0  0
138140  1  0  0  0  0
138271  1  0  0  0  0
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139274  1  0  0  0  0
140141  1  0  0  0  0
140275  1  0  0  0  0
141276  1  0  0  0  0
141277  1  0  0  0  0
141278  1  0  0  0  0
M  END
$$$$

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2023-07-29, 406👍, 0💬