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stringlengths 11
172
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41
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3O[C@H](OC)CNC3
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=NC(=C3)OCC(F)(F)F)Br
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCOCCCl
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CCSC3(C)C
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(F)CCCOC3
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157666E86B3C211B_D0C0E82690E8A7B8_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCCO3
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC(C)(C)N3
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A4A76896508830D6_A590E4A902464643_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3(CC3)C4
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCOCC#C
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(CCC)=C
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2A19DF3C7C856A36_44C0DA2CD280E994_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CCN)(F)F
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2AF4F4F973A23C7C_D0516D525135C34D_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCC3CC3
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CNC(=O)O3
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FB82CFA89ADB69C0_5297C125547A4387_6031_UN
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CA974683F4F31C85_460EAD14460D498B_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCCC=C
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CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CC=C2)O3
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CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=N[N]3C(=N2)N=C(C)C=C3C
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97C75531F375FDBA_9FCFC9DEFBADA6A5_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C3=C(S2)C=CC=C3)Cl
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E19701DF10E35DC7_20F24C328CAAC1A6_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=CC=C2)C(F)(F)F
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CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=N[NH]C(=C2C#N)N
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CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC2
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DBE61CF3303727AA_C962E38D7BFF735E_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC(C)=C
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CC(C)N1N=C(CCC1=O)C(=O)OCC2COC(C)(C)O2
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AEA89FBBFF2C65E3_DCE6035EA78278E8_6031_UN
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