Molecule FYI-1004912

Molecule Summary:

ID: FYI-1004912
Names:
InChIKey: KHQHESHAHBRYMA-UHFFFAOYSA-N
SMILES: CCC(C)C(N)C(=O)NC5CSCC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C(C)C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CC(C)C)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC5=O

Received at FYIcenter.com on: 2023-09-28

Molecule ID: FYI-1004912 Edit

Molecule Structure InChIKey: KHQHESHAHBRYMA-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(C)C(N)C(=O)NC5CSCC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C(C)C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CC(C)C)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CC(N)=O)NC(=O)C(C

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FYI-1004912
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115114  2  0  0  0  0
115109  1  0  0  0  0
116 28  1  0  0  0  0
117116  1  0  0  0  0
118117  1  0  0  0  0
119117  1  0  0  0  0
120 24  1  0  0  0  0
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123122  1  0  0  0  0
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126 20  1  0  0  0  0
127126  1  0  0  0  0
128126  1  0  0  0  0
129 16  1  0  0  0  0
130129  1  0  0  0  0
131130  2  0  0  0  0
132131  1  0  0  0  0
133132  2  0  0  0  0
134133  1  0  0  0  0
134130  1  0  0  0  0
135  8  1  0  0  0  0
136135  1  0  0  0  0
137136  1  0  0  0  0
138137  1  0  0  0  0
139138  1  0  0  0  0
140139  2  0  0  0  0
141139  1  0  0  0  0
142  4  1  0  0  0  0
143142  1  0  0  0  0
144143  2  0  0  0  0
145143  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004912-3D
FYIcenter.com

287291  0  0  1  0  0  0  0  0999 V2000
    2.0090    1.8595   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    1.4020   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    0.6861    1.5563 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7349   -0.2778   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    1.1688    3.7716 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0322   -0.5563    2.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    2.0189    6.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826    2.4332    4.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620    3.0399    7.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7761    4.0490   10.0230 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4673    5.2149   12.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4008    6.5371   15.7951 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5092    7.4988   18.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5859    8.3867   21.4912 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7371    8.8674   23.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4292    8.5024   25.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4131    9.5379   26.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2298   10.0422   28.4939 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7831    9.8818   30.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0247    8.4332   30.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2969    7.6570   30.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1186    6.3008   30.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0895    5.3259   30.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2515    5.5337   30.8048 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8196    4.0893   29.7136 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6841   11.1121   30.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5905   12.4269   31.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3573   11.3552   32.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9479   12.7684   33.9224 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9984   12.6180   35.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9776   11.5591   36.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1560   11.9627   36.8009 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7326   10.3776   36.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4645   13.4116   33.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4107   12.6630   33.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7372   14.7532   34.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7232    9.1981   23.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2109   10.1409   24.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667    8.8209   24.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4253   11.1463   24.1646 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1684   11.7635   25.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6938   13.1057   25.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0585   14.1933   24.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374   15.3122   24.7855 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9266   14.9040   25.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901   13.5708   25.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6202   10.3230   22.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1567    8.7232   22.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6947    8.9991   21.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    7.6427   22.9696 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7831    8.4362   24.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7899    8.0039   25.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8491    8.0571   25.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463    7.9030   22.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1863    6.8517   21.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    5.7516   21.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0025    6.8172   20.5894 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1893    6.6223   21.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5339    6.5718   21.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7973    5.7755   20.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8992    6.0808   19.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4888    6.9121   20.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7149    7.3049   21.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7986    5.6829   19.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8902    5.4651   18.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7615    4.3115   17.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6078    6.7702   17.3593 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.5924    8.5857   17.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8750    9.3587   17.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4550    9.3746   16.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4860   10.6762   18.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8857    7.0067   16.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2917    6.1172   15.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2901    6.5316   13.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1104    4.6201   15.9171 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1620    4.8633   17.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6055    3.9621   18.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448    2.8258   18.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116    2.1677   20.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743    2.6665   21.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620    1.8584   22.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167    3.8753   21.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7842    4.5191   19.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0181    4.2680   14.9996 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    3.7760   13.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5132    3.2154   13.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8976    4.2487   13.2092 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0516    4.0619   14.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4377    2.9257   15.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726    1.9777   15.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7263    0.6516   16.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200   -0.0845   16.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2128    3.2392   12.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6487    3.2105   11.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9149    2.1923   10.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6250    4.3181   10.8627 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9189    5.8220   10.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1828    7.0565   10.5133 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0369    4.3183    9.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    3.3882    8.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3127    1.5364    8.9108 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6255    1.2443   10.2824 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3677    1.9354   10.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504   -0.1041   10.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3144   -0.2002   11.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3099    0.7428    7.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    0.4959    6.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213    0.1086    6.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0176    1.4703    5.9407 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.9754   -0.1329    4.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0217    0.8210    4.3481 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.7550    3.3428    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451    4.5874    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4010    5.2398    0.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7599    5.2394    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7017    4.7409    3.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    1.2978    2.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611    0.3320    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    0.9589    0.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5509   -1.3810    2.0313 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6720   -2.0978    3.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5640   -3.1850    3.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6522   -4.2680    2.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8675   -3.1103    4.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539   -2.2976    1.2091 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0207   -1.0712    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    0.8227    3.2620 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9199    0.6251    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2290    0.7659    1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631    1.7987    1.4343 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2415   -0.3313    1.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    1.9530    5.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0756    2.9949    7.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008    3.5787    6.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7446    1.6037    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253    1.4730   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351   -0.1866    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -0.3542   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.0822   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7382    1.1468    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -1.3531    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461   -0.6518    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    2.0568    7.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    4.7615    8.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617    6.3630   13.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2898    6.3159   12.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3676    8.8893   19.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051    8.4678   20.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9256    9.3454   22.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1796   10.3776   27.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3251    9.8829   31.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9522    8.4768   29.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
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122271  1  0  0  0  0
123124  1  0  0  0  0
123125  2  0  0  0  0
124272  1  0  0  0  0
125126  1  0  0  0  0
125273  1  0  0  0  0
126274  1  0  0  0  0
127128  1  0  0  0  0
127275  1  0  0  0  0
128129  2  0  0  0  0
128130  1  0  0  0  0
130131  1  0  0  0  0
130135  1  0  0  0  0
130276  1  0  0  0  0
131132  1  0  0  0  0
131277  1  0  0  0  0
131278  1  0  0  0  0
132133  1  0  0  0  0
132134  2  0  0  0  0
133279  1  0  0  0  0
133280  1  0  0  0  0
135136  1  0  0  0  0
135281  1  0  0  0  0
136137  2  0  0  0  0
136138  1  0  0  0  0
138139  1  0  0  0  0
138143  1  0  0  0  0
138282  1  0  0  0  0
139140  1  0  0  0  0
139283  1  0  0  0  0
139284  1  0  0  0  0
140141  1  0  0  0  0
140142  2  0  0  0  0
141285  1  0  0  0  0
141286  1  0  0  0  0
143144  1  0  0  0  0
143287  1  0  0  0  0
144145  2  0  0  0  0
M  END
$$$$

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2023-10-11, 2246👍, 0💬