smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2OC(=O)CCl)[C@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1	253487004	CLITZDLAUPSELL-PCOKQCKWSA-N	722.228	1.438	50	50	KDGA	
CN(C)[C@@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	101360651	ZMOISNGZRVTHAK-HNLRPVKQSA-N	566.588	1.886	50	50	KDGA	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H](NNC(=O)c3ccccc3Br)C2=O)c1	1078395	YHBURLVXPOKIJS-MRXNPFEDSA-N	504.293	1.589	50	50	KDGA	
CC(=O)OC[C@H]1O[C@H](N=C=S)[C@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O	25692421	SXMZHRNHLYRYHP-GFEQUFNTSA-N	512.453	1.538	50	50	KDGA	
COc1ccc2c(c1)C[C@@H](/C=N\NC(=O)c1nnn(-c3nonc3N)c1CN1CCCC[C@H]1C)CC2=O	33904294	WNZKHNLMMHQMHK-ZDEINDQFSA-N	507.555	1.776	50	50	KDGA	
CC(=O)OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1Cl	253387828	WBOCSUAOZWICQT-PGMVTGOWSA-N	607.820	1.198	50	50	KDGA	
COc1ccc(C(NC(=O)CI)NC(=O)CI)cc1OC	97950773	YNYTVJBLGRHIPS-UHFFFAOYSA-N	518.089	1.805	50	50	KDGA	
N#C[C@H](/C(=N/NC(=O)C(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	104161879	LLNYYSIDYCHZAK-IIEXJENKSA-N	522.459	1.830	50	50	KDGA	
CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C	49889095	ZRZWBWPDBOVIGQ-YWZWRZHGSA-N	710.885	1.874	50	50	KDGA	biogenic,in-vitro
O=C(CCSSc1ccccn1)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	150696062	HKFFRXQWQMCBEO-UHFFFAOYSA-N	735.875	1.458	50	50	KDGA	in-vitro
C/C=C1\NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	254134439	OHRURASPPZQGQM-HMLXJHLFSA-N	540.708	1.430	50	50	KDGA	biogenic,fda
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](CS)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	253388493	VEBXNNBRQBCJCK-MJYTVGMOSA-N	572.677	1.913	50	50	KDGA	biogenic
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	101514405	CMAMUXJEYCWSLC-ZVHZXABRSA-N	555.451	1.932	50	50	KDGA	
O=C(O)[C@H](CSSC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O	1646870	GUQBSPYSVBNDBP-HOTGVXAUSA-N	500.510	1.867	50	50	KDGA	in-vitro
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	257360756	DRFCSTUSXFRQFI-YHICNYTQSA-N	591.702	1.234	50	50	KDGA	
COc1cc(-c2n[nH]c3c2[C@]2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc(OC)c1OC	8925929	MQHQDDVVWMJMDT-RUZDIDTESA-N	503.471	1.906	50	50	KDGA	
O=C(CCCC[C@@H]1CCSS1)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O	214944499	MCLHFRMIEQEYEN-PGUFJCEWSA-N	884.121	1.431	50	50	KDGA	in-vitro
COC(=O)c1c(NC(=S)NNC(=O)c2nn(C)cc2I)sc2c1CCC2	2857689	OHINOZZUILKHBR-UHFFFAOYSA-N	505.363	1.993	50	50	KDGA	
COc1ccc2c(c1)C[C@H](/C=N\NC(=O)c1nnn(-c3nonc3N)c1CN1CCCC[C@H]1C)CC2=O	257346744	WNZKHNLMMHQMHK-AFPFFFMHSA-N	507.555	1.776	50	50	KDGA	
COc1ccc2c(c1)C[C@@H](/C=N\NC(=O)c1nnn(-c3nonc3N)c1CN1CCCC[C@@H]1C)CC2=O	33904296	WNZKHNLMMHQMHK-KQDBWVLVSA-N	507.555	1.776	50	50	KDGA	
O=C(CCCC[C@H]1CCSS1)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O	214944549	MCLHFRMIEQEYEN-DHUJRADRSA-N	884.121	1.431	50	50	KDGA	in-vitro
COC(=O)[C@@]12C[C@]3(C(=O)OC)[C@@H]4[C@@H]([C@@H]5[C@@H]1[C@H](I)C(=O)[C@H]53)[C@@H]2C(=O)[C@@H]4I	257356459	IEJIDISIDMXYRP-JHCLEJIVSA-N	570.117	1.206	50	50	KDGA	
CCOC(=O)[C@]12[C@@H]3[C@H]4[C@H]5[C@H]1C(=O)[C@H](I)[C@H]5[C@@]2(C(=O)OCC)[C@H]4C(=O)[C@@H]3I	257358184	SAFNMOBCPNJEDB-KTAKOVFJSA-N	584.144	1.596	50	50	KDGA	
O=C(CCSSc1ccccn1)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	72400559	ASNTZYQMIUCEBV-ZDUSSCGKSA-N	505.596	1.362	50	50	KDGA	in-vitro
CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@](CO)(C(=O)N7[C@@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@H]4N2C(=O)[C@]1(CO)SS3	252438276	PZPPOCZWRGNKIR-PKSCMZAVSA-N	696.858	1.334	50	50	KDGA	biogenic,in-vitro
C/C(=N/NC(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C[C@@H]1CCCO1)c1c(O)cc(C)oc1=O	12446593	CYZHNGUMXPMBBJ-DZIKBWIISA-N	501.569	1.766	50	50	KDGA	
NC(=O)NN=C1c2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCN(C(=O)c3ccco3)CC1)cc2[N+](=O)[O-]	169712293	IOSHKAKTLMNVKH-UHFFFAOYSA-N	811.768	1.384	50	50	KDGA	
C[C@H](O)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)O	253387651	NVIFNUDEDQJOMS-UHKGLNDHSA-N	570.636	1.364	50	50	KDGA	biogenic
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O	253498999	DRFCSTUSXFRQFI-NXDPESPNSA-N	591.702	1.234	50	50	KDGA	biogenic
O=c1c2ccc3c4ccc5c(=O)n(-c6ccc(B(O)O)cc6)c(=O)c6ccc(c7ccc(c(=O)n1-c1ccc(B(O)O)cc1)c2c37)c4c56	1857795605	LQIGQWJNWGTJBV-UHFFFAOYSA-N	630.186	1.301	50	50	KDGA	
COC(=O)[C@]1(Br)[C@H]2O[C@@H]([C@H](Br)[C@H]2Br)[C@@]1(Br)C(=O)OC	245238218	GMDZKKHQHNONFC-KCAQQLNWSA-N	529.801	1.908	50	50	KDGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=O)c1ccc(C(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1	96913820	VXSHOWALQLTDPG-UHFFFAOYSA-N	542.424	1.675	50	50	KDGA	
COC(=O)[C@@H]1O[C@H](OC/C(=N/NC(N)=O)[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257350298	WDPJVXWWYXEXGH-JCKFVVFKSA-N	779.837	1.605	50	50	KDGA	
CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CCl)C(C)C	98052548	NHBJTTGFHCHQHS-VZTVMPNDSA-N	744.427	1.186	50	50	KDGA	in-vitro
CC(=O)Oc1ccc(C(=O)NNC(=O)c2cccc(C(=O)NNC(=O)c3ccc(OC(C)=O)cc3)c2)cc1	100482023	ARLRJEZMQJHBTI-UHFFFAOYSA-N	518.482	1.687	50	50	KDGA	
O=C(CNC(=O)[C@@H]1COc2ccccc2O1)NN=C1C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21	252678940	HVMRJSPQJIDVIT-QHCPKHFHSA-N	514.494	1.739	50	50	KDGA	
NC(=O)N/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@@H](O)/C(=N/NC(N)=O)c2nc3ccc(Cl)cc3[nH]c2=O)cc1	5398832	GBGOOQWPSMYIHA-JVFQKXSQSA-N	665.454	1.678	50	50	KDGA	
COc1ccc(B(O)O)cc1S(=O)(=O)N1CCN(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1	230557828	MWUASNFYULBRTN-UHFFFAOYSA-N	582.604	1.258	50	50	KDGA	
COc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)c(OC)c2)C=3C#N)cc1OC	2051531	PSFBKMLCBXEIPM-YDTWBZJWSA-N	502.552	1.896	50	50	KDGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(C(=O)O)cc1	6183844	ONMFEPHRPZJKBN-LPYMAVHISA-N	509.382	1.604	50	50	KDGA	
O=C(CSc1nnc(NC(=O)CSc2nnnn2-c2ccccc2)s1)NNC(=O)CSc1nnnn1-c1ccccc1	150456861	XWRSOCOAOGDWGE-UHFFFAOYSA-N	641.750	1.252	50	50	KDGA	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NNC(=O)Cn3ncc4ccccc4c3=O)cc2)n1	59627040	QADGBNJPDQQJQW-UHFFFAOYSA-N	538.615	1.622	50	50	KDGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccc1[N+](=O)[O-]	38191015	QETBBGJEJJEQBV-FYJGNVAPSA-N	510.370	1.814	50	50	KDGA	
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr	390835867	CKLGLALHALJBDM-UHFFFAOYSA-N	691.650	1.230	50	50	KDGA	
CCOC(=O)[C@]12[C@@H]3[C@H]4[C@H]5[C@H]1[C@H](O)[C@H](I)[C@H]5[C@@]2(C(=O)OCC)[C@H]4[C@H](O)[C@@H]3I	252428242	VNBARZSWQGPKBE-ZQCAOICRSA-N	588.176	1.180	50	50	KDGA	
C[C@H](O)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3)C(=O)O	230026570	NVIFNUDEDQJOMS-WDVWNVSWSA-N	570.636	1.364	50	50	KDGA	biogenic
CC(=O)OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Cl	245285153	WBOCSUAOZWICQT-BLNWSGKHSA-N	607.820	1.198	50	50	KDGA	biogenic
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@@H](C(=O)O)[C@@H](C)O	253486939	BGQVNUGSWTULCW-PPKPDYAXSA-N	598.690	1.999	50	50	KDGA	
COc1cccc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)c1OCc1ccccc1	102277704	MKWRIQPVZRNUSU-MZJWZYIUSA-N	533.549	1.416	50	50	KDGA	
COC(=O)[C@@H]1O[C@H](OC/C(=N/NC(N)=O)[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4C(=O)C[C@@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257350300	WDPJVXWWYXEXGH-XRTRJPGWSA-N	779.837	1.605	50	50	KDGA	
Cc1ccc(S(=O)(=O)N[C@H](CSSC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)C(=O)O)cc1	4901198	IFCGGVQCBYIYOD-HDICACEKSA-N	548.686	1.848	50	50	KDGA	
CN(C)c1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	36006921	YIPAABQOYISICJ-HZHRSRAPSA-N	508.442	1.972	50	50	KDGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21	25781792	MNWVEDDBFDFGQE-RWEWTDSWSA-N	512.588	1.826	50	50	KDGA	
COC(=O)[C@H](/C(=N\NC(=O)c1ccncc1)C1=NS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1)c1nc2cc(C)c(C)cc2nc1O	150559531	FDAIBWBLLGMRJK-DMCBQKCVSA-N	687.116	1.904	50	50	KDGA	
C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	3935130	OHRURASPPZQGQM-GCCNXGTGSA-N	540.708	1.430	50	50	KDGA	world
COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4C(=O)C[C@]5(C)[C@@H](CC[C@]5(O)/C(COC(C)=O)=N/NC(N)=O)[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257348358	DVRNQNKJSARYHU-KZASWRIASA-N	779.837	1.605	50	50	KDGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4cc(OC)c(OC)c(OC)c4)c32)c2ccccc21	8925925	JIHLOEWMYHNXNX-AREMUKBSSA-N	517.498	1.994	50	50	KDGA	
CCOC(=O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@H]1[C@H](I)[C@H](O)[C@H]5[C@]2(C(=O)OCC)[C@H]4[C@@H](I)[C@H]3O	252428240	VNBARZSWQGPKBE-LHMAIIIFSA-N	588.176	1.180	50	50	KDGA	
O=C(O)CCOCCOCCOCCOCCSSCCOCCOCCOCCOCCC(=O)O	258830450	GRXXQSGPDQBZKA-UHFFFAOYSA-N	562.700	1.450	50	50	KDGA	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@H](C(=O)O)[C@@H](C)O	253486938	BGQVNUGSWTULCW-MRMFAVAYSA-N	598.690	1.999	50	50	KDGA	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)cc1Cn1nc(C)cc1C	2738486	JGOMAJDTIKYRQL-UVHMKAGCSA-N	533.597	1.853	50	50	KDGA	
COc1cccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1OC	101124379	RLUUGWWTRUXZLQ-OEAKJJBVSA-N	525.425	1.923	50	50	KDGA	
COc1ccc(NS(=O)(=O)c2cc(C(=O)NN=c3nc(O)c4cnn(C)c4[nH]3)ccc2OC)c(OC)c1	1875351543	ZWSRFTAYERISBV-UHFFFAOYSA-N	529.535	1.074	50	50	KDGA	
CC(=O)OC[C@H]1O[C@H](N=C=S)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O	25692413	SXMZHRNHLYRYHP-BCYZHJNNSA-N	512.453	1.538	50	50	KDGA	
O=S(=O)(O)c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1	59713612	ZBMZOFSLQIPSPW-UHFFFAOYSA-N	502.484	1.185	50	50	KDGA	in-vitro
COc1cc(-c2n[nH]c3c2[C@@]2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc(OC)c1OC	8925928	MQHQDDVVWMJMDT-VWLOTQADSA-N	503.471	1.906	50	50	KDGA	
COC(=O)[C@]1(Br)[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@@]1(Br)C(=O)OC	245238217	GMDZKKHQHNONFC-BSAPEJRQSA-N	529.801	1.908	50	50	KDGA	
CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)COc2cc(B(O)O)c(C=O)cc2OC)c1	2325853992	KACLZCSGEPNDMK-UHFFFAOYSA-N	522.385	1.023	50	50	KDGA	
Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1	2242839	XKVKPMDTMFRDPG-QPSGOUHRSA-N	555.191	1.823	50	50	KDGA	
CC(C)(C)c1nnc(NNC(=O)c2cc[n+](CC(=O)c3ccc(Br)cc3)cc2)n(N)c1=O	2392020	QWKPRRPIAOMNDX-UHFFFAOYSA-O	501.365	1.339	50	50	KDGA	
O=C(O)COc1ccccc1/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	17527807	BMHZOIMEPTWMKE-YDZHTSKRSA-N	539.408	1.369	50	50	KDGA	
C[C@@H]1CCCCN1Cc1c(C(=O)N/N=C\c2cccc(I)c2)nnn1-c1nonc1N	102278921	GUUVTKGIOJBNTH-SKKJWADRSA-N	535.350	1.975	50	50	KDGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OC(=O)c1cccc(OC)c1	2542021	CWVJWYXEZNFKJM-BRJLIKDPSA-N	506.479	1.931	50	50	KDGA	
CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O	26577539	MCMMCRYPQBNCPH-NEUULRRLSA-N	645.804	1.112	50	50	KDGA	in-vitro
CCOC(=O)[C@]12[C@@H]3[C@H]4[C@H]5[C@H]1C(=O)[C@@H](I)[C@H]5[C@@]2(C(=O)OCC)[C@H]4C(=O)[C@@H]3I	257358185	SAFNMOBCPNJEDB-UHPIDZBQSA-N	584.144	1.596	50	50	KDGA	
Cc1ccc(S(=O)(=O)N[C@H](CSSC[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)C(=O)O)cc1	4901201	IFCGGVQCBYIYOD-QZTJIDSGSA-N	548.686	1.848	50	50	KDGA	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O	253498994	DRFCSTUSXFRQFI-DUFWNJROSA-N	591.702	1.234	50	50	KDGA	biogenic
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O	257360755	DRFCSTUSXFRQFI-UBRQSDHFSA-N	591.702	1.234	50	50	KDGA	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)NNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12	253487560	LSKAQQDEBYOZHZ-ZYXHOGCPSA-N	741.791	1.865	50	50	KDGA	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)Cl)[C@@H]12	936069307	MSWKJHPZUAQCMP-WGGIDLTHSA-N	500.928	1.357	50	50	KDGA	biogenic
O=C(NNC(=O)c1cccnc1)c1ccc(N2C(=O)c3ccc(C(=O)NNC(=O)c4cccnc4)cc3C2=O)cc1	100473949	KLDORHJFMYXRLF-UHFFFAOYSA-N	549.503	1.427	50	50	KDGA	
C/C(=N\NC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)c1ccc(OCc2ccc(F)cc2)cc1	102277736	GQSFYBZPUALDNA-LQKURTRISA-N	535.540	1.937	50	50	KDGA	
O=C(CCSSc1ccccn1)NCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	97950150	KOEOEXUDNQGULJ-UHFFFAOYSA-N	647.769	1.425	50	50	KDGA	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H](NNC(=O)c3ccccc3Br)C2=O)c1	100097072	YHBURLVXPOKIJS-INIZCTEOSA-N	504.293	1.589	50	50	KDGA	
N#C[C@@H](/C(=N/NC(=O)C(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	104161874	LLNYYSIDYCHZAK-GQTSJAMDSA-N	522.459	1.830	50	50	KDGA	
COC(=O)[C@@H](/C(=N\NC(=O)c1ccncc1)C1=NS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1)c1nc2cc(C)c(C)cc2nc1O	150559542	FDAIBWBLLGMRJK-SMDZYPCNSA-N	687.116	1.904	50	50	KDGA	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@H](CO)C(=O)O	253487176	GHGZDUSLGDDFQF-KDSRWXKGSA-N	584.663	1.610	50	50	KDGA	
O=C1O[C@](c2ccc(O)cc2)(c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](OO)[C@H]3O)cc2)c2ccccc21	2084401731	ANBKOPYDVBSSNZ-RMALVALJSA-N	510.451	1.623	50	50	KDGA	
COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4C(=O)C[C@]5(C)[C@H](CC[C@]5(O)/C(COC(C)=O)=N/NC(N)=O)[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257348360	DVRNQNKJSARYHU-ZAYBDWOPSA-N	779.837	1.605	50	50	KDGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=O)c1cccc(C(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1	104151194	HWGSFFYHVRELRG-UHFFFAOYSA-N	542.424	1.675	50	50	KDGA	
Cc1ccc(S(=O)(=O)N[C@@H](CSSC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)C(=O)O)cc1	4901196	IFCGGVQCBYIYOD-ROUUACIJSA-N	548.686	1.848	50	50	KDGA	
COc1ccc(OC)c(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1	100840952	BWLVWVDYRQXEBK-OEAKJJBVSA-N	525.425	1.923	50	50	KDGA	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CBr	575432070	BPWCFBGOCYWQSQ-UHFFFAOYSA-N	618.559	1.362	50	50	KDGA	
O=C(O)[C@@H](CSSC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O	1646871	GUQBSPYSVBNDBP-IYBDPMFKSA-N	500.510	1.867	50	50	KDGA	
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCSSCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O	169731020	SSUZECNFRDBXHC-UHFFFAOYSA-N	915.124	1.583	50	50	KDGA	
COC(=O)[C@@H]1O[C@H](OC/C(=N/NC(N)=O)[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4C(=O)C[C@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257350297	WDPJVXWWYXEXGH-CCNNGGMOSA-N	779.837	1.605	50	50	KDGA	
COC(=O)[C@@H]1O[C@H](OC/C(=N/NC(N)=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257349461	OHLULANXICQYGG-JHCYVOAWSA-N	721.801	1.919	50	50	KDGA	
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr	575410992	LYYKZUOYGAXPAG-UHFFFAOYSA-N	515.438	1.164	50	50	KDGA	
O=C(CNC(=O)[C@H]1COc2ccccc2O1)NN=C1C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21	252678939	HVMRJSPQJIDVIT-HSZRJFAPSA-N	514.494	1.739	50	50	KDGA	
C/C(=N/NC(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C[C@H]1CCCO1)c1c(O)cc(C)oc1=O	8815630	CYZHNGUMXPMBBJ-JNCAFBRLSA-N	501.569	1.766	50	50	KDGA	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@H](C(=O)O)[C@H](C)O	253486936	BGQVNUGSWTULCW-JWDRQUIGSA-N	598.690	1.999	50	50	KDGA	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@@H]12	936069304	MSWKJHPZUAQCMP-BIVARAOGSA-N	500.928	1.357	50	50	KDGA	biogenic
Cc1cc(C)cc(-n2nnn([C@H]3C/C(=N/NC(=O)Cn4cc([N+](=O)[O-])nc4C)[C@H]4OC[C@H]3O4)c2=S)c1	827860750	DULRDRFDFXABOY-ASVOJNBVSA-N	513.540	1.687	50	50	KDGA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O	257360754	DRFCSTUSXFRQFI-PBTKRBLXSA-N	591.702	1.234	50	50	KDGA	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@H](C)C(=O)NNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12	253487559	LSKAQQDEBYOZHZ-CFLFQIBTSA-N	741.791	1.865	50	50	KDGA	
O=C(CCSSc1ccccn1)NCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	100006511	ASNTZYQMIUCEBV-CYBMUJFWSA-N	505.596	1.362	50	50	KDGA	in-vitro
COc1cc(C=NNC(=O)[C@H](NC(=O)c2ccccc2)c2nnc(O)c3ccccc23)ccc1OCC(N)=O	252679151	INOISMCMRCHNMQ-XMMPIXPASA-N	528.525	1.830	50	50	KDGA	
O=C(NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3	111641972	BFTCMQNBJHVCMB-UHFFFAOYSA-N	556.670	1.775	50	50	KDGA	
COC(=O)[C@@]12C[C@]3(C(=O)OC)[C@@H]4[C@@H]([C@@H]5[C@@H]1[C@@H](I)C(=O)[C@H]53)[C@@H]2C(=O)[C@@H]4I	257356458	IEJIDISIDMXYRP-FBLXNAILSA-N	570.117	1.206	50	50	KDGA	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	253499001	DRFCSTUSXFRQFI-XRZWAVTOSA-N	591.702	1.234	50	50	KDGA	biogenic
CC(=O)OC[C@@H]1O[C@H](N=C=S)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O	25692409	SXMZHRNHLYRYHP-VMXHOPILSA-N	512.453	1.538	50	50	KDGA	
CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	669371087	ZEPYLTPLLQQBNX-IKYOIFQTSA-N	871.898	1.705	50	50	KDGA	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CI	214946229	ILIUZGAOVKXOGU-UHFFFAOYSA-N	665.559	1.402	50	50	KDGA	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@H](CO)C(=O)O	253487175	GHGZDUSLGDDFQF-FJEVYYQSSA-N	584.663	1.610	50	50	KDGA	
COc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)c(OC)c2)C=3C#N)cc1OC	2051529	PSFBKMLCBXEIPM-BAFDODAISA-N	502.552	1.896	50	50	KDGA	
COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)cc(OC)c1OC(C)=O	39948770	VZFVIBFHMWSXTC-YZVKNKPJSA-N	527.542	1.313	50	50	KDGA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	257360757	DRFCSTUSXFRQFI-YPKLVMMSSA-N	591.702	1.234	50	50	KDGA	
NC(=O)N/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([C@@H](O)/C(=N/NC(N)=O)c2nc3ccc(Cl)cc3[nH]c2=O)cc1	5398827	GBGOOQWPSMYIHA-MLXLPJMBSA-N	665.454	1.678	50	50	KDGA	
CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@H]4N2C(=O)[C@]1(CO)SS3	252438275	PZPPOCZWRGNKIR-CMBDRQJQSA-N	696.858	1.334	50	50	KDGA	biogenic,in-vitro
O=C1O[C@@](c2ccc(O)cc2)(c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](OO)[C@H]3O)cc2)c2ccccc21	2084401730	ANBKOPYDVBSSNZ-QWYWHZPBSA-N	510.451	1.623	50	50	KDGA	
CCOC(=O)[C@]12[C@@H]3[C@H]4[C@H]5[C@H]1[C@@H](O)[C@H](I)[C@H]5[C@@]2(C(=O)OCC)[C@H]4[C@H](O)[C@@H]3I	252428241	VNBARZSWQGPKBE-NHPYYJQMSA-N	588.176	1.180	50	50	KDGA	
CC(=O)OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1Cl	245285162	WBOCSUAOZWICQT-YORWLSQFSA-N	607.820	1.198	50	50	KDGA	biogenic
O=C(O)CCOCCOCCOCCOCCOCCOCCSSCCOCCOCCOCCOCCOCCOCCC(=O)O	258837214	RHICOZGMGAXZEH-UHFFFAOYSA-N	738.912	1.516	50	50	KDGA	
COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4C(=O)C[C@@]5(C)[C@H](CC[C@]5(O)/C(COC(C)=O)=N/NC(N)=O)[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257348357	DVRNQNKJSARYHU-DWOWXUBOSA-N	779.837	1.605	50	50	KDGA	
CC(=O)OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1Cl	245285160	WBOCSUAOZWICQT-KISSFSPUSA-N	607.820	1.198	50	50	KDGA	biogenic
C[C@H](O)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O	253387652	NVIFNUDEDQJOMS-YFRWHNGJSA-N	570.636	1.364	50	50	KDGA	biogenic
COc1ccc(NC(=O)/C(Cc2nc3ccccc3[nH]c2=O)=N\NC(=O)C[n+]2ccccc2)c([N+](=O)[O-])c1	5399874	BDFLUVSOQVRQFA-UHFFFAOYSA-O	516.494	1.481	50	50	KDGA	
O=C(CCN1C(=O)c2ccccc2C1=O)NCCSSCCNC(=O)CCN1C(=O)c2ccccc2C1=O	101358293	QLMHYXYANMYGEH-UHFFFAOYSA-N	554.650	1.973	50	50	KDGA	
O=C(CI)NC(NC(=O)CI)c1cccc([N+](=O)[O-])c1	97950728	QIPBFXUSMFFVFS-UHFFFAOYSA-N	503.034	1.696	50	50	KDGA	
COc1ccc(C(=O)NNC(=O)c2cccc(C(=O)NNC(=O)c3ccc(OC)c(OC)c3)c2)cc1OC	59826605	BBOUTTSTSHINBX-UHFFFAOYSA-N	522.514	1.871	50	50	KDGA	
COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4C(=O)C[C@@]5(C)[C@@H](CC[C@]5(O)/C(COC(C)=O)=N/NC(N)=O)[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257348359	DVRNQNKJSARYHU-YEJPYORLSA-N	779.837	1.605	50	50	KDGA	
CC(=O)OC[C@@H]1O[C@H](N=C=S)[C@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O	25692417	SXMZHRNHLYRYHP-PJVZLEMVSA-N	512.453	1.538	50	50	KDGA	
O=C(CCSSc1ccccn1)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	104530359	QTVBGVZVUCIFAH-UHFFFAOYSA-N	559.663	1.392	50	50	KDGA	in-vitro
CC(=O)O[C@H]([C@@H](O)C=O)[C@H](OC(C)=O)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169794835	PYGIMOKQSQTVMY-ZYQDXHPFSA-N	502.636	1.347	50	50	KDGA	
COC(=O)[C@@H]1O[C@H](OC/C(=N/NC(N)=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C(=O)C[C@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257349460	OHLULANXICQYGG-FPVQHACYSA-N	721.801	1.919	50	50	KDGA	
C[C@H]1CCCCN1Cc1c(C(=O)N/N=C\c2cccc(I)c2)nnn1-c1nonc1N	102278915	GUUVTKGIOJBNTH-DMBOVMDOSA-N	535.350	1.975	50	50	KDGA	
CCOc1cc([C@@H]2C(C#N)=C(N)OC(COC)=C2C(=O)OC)cc([N+](=O)[O-])c1OC(=O)N1CCOCC1	8856061	YFSXZXJOTCVKIY-GOSISDBHSA-N	518.479	1.706	50	50	KDGA	
CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3	49793264	PZPPOCZWRGNKIR-PNVYSBBASA-N	696.858	1.334	50	50	KDGA	biogenic,in-vitro
CCOC(=O)[C@]12[C@H]3[C@H](I)C(=O)[C@H]4[C@@H]3[C@H]3[C@H]1C(=O)[C@@H](I)[C@H]3[C@@]42C(=O)OCC	257358183	SAFNMOBCPNJEDB-HTPPGPDLSA-N	584.144	1.596	50	50	KDGA	
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCSSc1ccccn1	104530365	DKWMKNTUPXBDLZ-UHFFFAOYSA-N	638.802	1.936	50	50	KDGA	in-vitro
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@@H](C(=O)O)[C@H](C)O	253486937	BGQVNUGSWTULCW-JWYAURLQSA-N	598.690	1.999	50	50	KDGA	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](CS)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	229784947	VEBXNNBRQBCJCK-WSTNSEIYSA-N	572.677	1.913	50	50	KDGA	biogenic
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NNC(=O)c3cccnc3)C2=O)SC1=S)NNC(=O)c1cccnc1	150454673	MMBVJWPWUJVIMT-FMQUCBEESA-N	672.796	1.191	50	50	KDGA	
NC(=O)N/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([C@H](O)/C(=N/NC(N)=O)c2nc3ccc(Cl)cc3[nH]c2=O)cc1	5398812	GBGOOQWPSMYIHA-ACQKCODYSA-N	665.454	1.678	50	50	KDGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(C(=O)OC)o1	2541974	NAIKYUQTELTZPK-YSURURNPSA-N	510.467	1.662	50	50	KDGA	
C[C@H](O)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)O	253387650	NVIFNUDEDQJOMS-KFDUOPGHSA-N	570.636	1.364	50	50	KDGA	biogenic
COc1cc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc(OC)c1OC	101511854	LWTUCJDWJXTHLU-ZVHZXABRSA-N	555.451	1.932	50	50	KDGA	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@@H]12	936069305	MSWKJHPZUAQCMP-KTWBGKDUSA-N	500.928	1.357	50	50	KDGA	biogenic
COC(=O)[C@@H]1O[C@H](OC/C(=N/NC(N)=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C(=O)C[C@@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257349458	OHLULANXICQYGG-AGSHTHTHSA-N	721.801	1.919	50	50	KDGA	
CC(=O)OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Cl	253387827	WBOCSUAOZWICQT-CWMXRETISA-N	607.820	1.198	50	50	KDGA	
CC(C)[C@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	669371022	PAGAOQLHMRBQFV-QGRQJHSQSA-N	854.871	1.178	50	50	KDGA	
C[C@@H]1CCCCN1Cc1c(C(=O)N/N=C\c2cc(Br)ccc2O)nnn1-c1nonc1N	39948785	CXUVRQLULAJNPD-UBENZQOVSA-N	504.349	1.839	50	50	KDGA	
COc1cccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1O	36127303	FCROJVPXJDDBMW-LPYMAVHISA-N	511.398	1.620	50	50	KDGA	
CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3	242620233	PZPPOCZWRGNKIR-CAYUPQFCSA-N	696.858	1.334	50	50	KDGA	biogenic,in-vitro
C/C(=N\NC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)c1ccc(OC(=O)c2ccccc2)cc1	102277668	OQWFGMHPUMKPKY-JVWAILMASA-N	531.533	1.438	50	50	KDGA	
Cc1cc(C)cc(-n2nnn([C@@H]3C/C(=N/NC(=O)Cn4cc([N+](=O)[O-])nc4C)[C@H]4OC[C@H]3O4)c2=S)c1	827860757	DULRDRFDFXABOY-PWWVUTNLSA-N	513.540	1.687	50	50	KDGA	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(C(=O)NNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	22341195	ILNJWKBCKQVSRF-UHFFFAOYSA-N	502.574	1.550	50	50	KDGA	
O=C(CCSSc1ccccn1)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	169718788	PQUMQQHUIZYDPW-UHFFFAOYSA-N	912.087	1.525	50	50	KDGA	
C[C@H]1CCCCN1Cc1c(C(=O)N/N=C\c2cc(Br)ccc2O)nnn1-c1nonc1N	39948786	CXUVRQLULAJNPD-LAIOCUFKSA-N	504.349	1.839	50	50	KDGA	
C=C[Si]12O[Si]3(C=C)O[Si]4(C=C)O[Si](C=C)(O1)O[Si]1(C=C)O[Si](C=C)(O2)O[Si](C=C)(O3)O[Si](C=C)(O4)O1	169747575	ZWCNRMDCQDJIRL-UHFFFAOYSA-N	633.044	1.566	50	50	KDGA	
COc1ccc2c(c1)C[C@H](/C=N\NC(=O)c1nnn(-c3nonc3N)c1CN1CCCC[C@@H]1C)CC2=O	102278972	WNZKHNLMMHQMHK-XOIPGRBQSA-N	507.555	1.776	50	50	KDGA	
C[Si]1(O)O[Si](c2ccccc2)(c2ccccc2)O[Si](C)(O)O[Si](c2ccccc2)(c2ccccc2)O1	195780544	NSMRVCBSTPSBKS-UHFFFAOYSA-N	548.848	1.702	50	50	KDGA	
COc1cc(/C=N/NC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)ccc1OS(=O)(=O)c1ccccc1	102277812	UMOPIKPTDKBUJH-JFLMPSFJSA-N	581.615	1.759	50	50	KDGA	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](CS)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	253388492	VEBXNNBRQBCJCK-LZDWXSAUSA-N	572.677	1.913	50	50	KDGA	biogenic
COc1cccc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)c1OC(=O)c1ccccc1	102277696	LJVZGPDCNUDHJP-MZJWZYIUSA-N	547.532	1.056	50	50	KDGA	
C/C(=N\NC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)c1ccc(OCc2ccccc2F)cc1	102277743	IWXVHNKYVAXKSY-LQKURTRISA-N	535.540	1.937	50	50	KDGA	
CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O	29206920	MCMMCRYPQBNCPH-WMIMKTLMSA-N	645.804	1.112	50	50	KDGA	in-vivo
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](CS)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	229784932	VEBXNNBRQBCJCK-SVFNTJEMSA-N	572.677	1.913	50	50	KDGA	biogenic
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4cc(OC)c(OC)c(OC)c4)c32)c2ccccc21	8925924	JIHLOEWMYHNXNX-SANMLTNESA-N	517.498	1.994	50	50	KDGA	
NC(=O)NN=C1c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2-c2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc21	150463863	VAMQIDYYZOTTEJ-UHFFFAOYSA-N	687.808	1.900	50	50	KDGA	
COC(=O)[C@]12C[C@]3(C(=O)OC)[C@H]4[C@H](I)C(=O)[C@H]1[C@@H]4[C@@H]1[C@@H]2[C@H](I)C(=O)[C@H]13	257356457	IEJIDISIDMXYRP-CCJVNQOHSA-N	570.117	1.206	50	50	KDGA	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)Cl)[C@@H]12	936069306	MSWKJHPZUAQCMP-NVUZHFITSA-N	500.928	1.357	50	50	KDGA	biogenic
CC(=O)OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Cl	245285156	WBOCSUAOZWICQT-FZRQWHSRSA-N	607.820	1.198	50	50	KDGA	biogenic
CCOC(=O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@H]1[C@H](I)[C@@H](O)[C@H]5[C@]2(C(=O)OCC)[C@H]4[C@@H](I)[C@H]3O	252428239	VNBARZSWQGPKBE-BFYJWUJWSA-N	588.176	1.180	50	50	KDGA	
COc1cc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)ccc1OC(=O)C1C2CC3CC(C2)CC1C3	102277690	RRIWRDUTHLGWIW-XAZZYMPDSA-N	605.656	1.815	50	50	KDGA	
COC(=O)[C@@]1(Br)[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@@]1(Br)C(=O)OC	245238219	GMDZKKHQHNONFC-OXAIXRSSSA-N	529.801	1.908	50	50	KDGA	
COC(=O)[C@@H]1O[C@H](OC/C(=N/NC(N)=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257349459	OHLULANXICQYGG-FAIPKOFSSA-N	721.801	1.919	50	50	KDGA	
CN1C(=O)[C@@]23C[C@@]4([C@]56C[C@@]78SS[C@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@H]4N2C(=O)[C@]1(CO)SS3	169479002	PZPPOCZWRGNKIR-JCEOWZCUSA-N	696.858	1.334	50	50	KDGA	biogenic,in-vitro
CCOc1cc([C@H]2C(C#N)=C(N)OC(COC)=C2C(=O)OC)cc([N+](=O)[O-])c1OC(=O)N1CCOCC1	8856062	YFSXZXJOTCVKIY-SFHVURJKSA-N	518.479	1.706	50	50	KDGA	
Cc1cc(NNC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)nc(=N)[nH]1	2325879199	LZAXVSFPLANQBQ-UHFFFAOYSA-N	511.546	1.111	50	50	KDGA	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	253498996	DRFCSTUSXFRQFI-FFYDKLQUSA-N	591.702	1.234	50	50	KDGA	biogenic
COC(=O)[C@@]1(Br)[C@H]2O[C@@H]([C@H](Br)[C@H]2Br)[C@@]1(Br)C(=O)OC	245238220	GMDZKKHQHNONFC-PVCJVAPESA-N	529.801	1.908	50	50	KDGA	
COC(=O)N[C@H](C(=O)NNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	98043808	LUAXFCAWZAZCNR-VNTMZGSJSA-N	537.658	1.237	50	50	KDGA	in-vitro
COc1cc(/C(C)=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)ccc1OCc1ccccc1	102277718	YSRLUBACKNUGNO-OGLMXYFKSA-N	547.576	1.806	50	50	KDGA	
C/C=C1\NC(=O)[C@H]2CSSCC/C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	100052983	OHRURASPPZQGQM-QDBHDZETSA-N	540.708	1.430	50	50	KDGA	in-vitro
COC(=O)[C@@H]1O[C@H](OC/C(=N/NC(N)=O)[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4C(=O)C[C@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257350299	WDPJVXWWYXEXGH-LHZMVUNJSA-N	779.837	1.605	50	50	KDGA	
COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)cc(OC)c1OC(C)=O	39948771	VZFVIBFHMWSXTC-MJXQYPEZSA-N	527.542	1.313	50	50	KDGA	
C[Si](C)(COCCO)O[Si](O[Si](C)(C)COCCO)(O[Si](C)(C)COCCO)c1ccccc1	198091197	RUBIMPKDGDMMDR-UHFFFAOYSA-N	552.918	1.142	50	50	KDGA	
[N-]=[N+]=NCCOCCOCCOCCC(=O)NCCSSCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21	169731141	GEVOZIWMRAFAKU-MMXANPLTSA-N	811.063	1.632	50	50	KDGA	
O=C(CI)NCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	15020041	DNXDWMHPTVQBIP-ZQIUZPCESA-N	510.442	1.940	50	50	KDGA	in-vitro
C/C=C1/NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	306122005	OHRURASPPZQGQM-JYUXYILSSA-N	540.708	1.430	50	50	KDGA	fda
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1	2242864	SGHGTCMHGXXICE-QPSGOUHRSA-N	571.190	1.059	50	50	KDGA	
C[Si]1(C)O[Si](C)(C)O[Si]2(N[Si]3(N[Si]4(N[Si]5(N2)O[Si](C)(C)O[Si](C)(C)O5)O[Si](C)(C)O[Si](C)(C)O4)O[Si](C)(C)O[Si](C)(C)O3)O1	169820742	ANYZUTABJATBDF-UHFFFAOYSA-N	829.640	1.969	50	50	KDGA