smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
[N-]=[N+]=NCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)O	1772574314	PGFHEZMNHBZACD-UEOMBKFZSA-N	645.780	1.335	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC(O)(C(=O)O)C[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O	13451209	KRZBCHWVBQOTNZ-KBGJWNOUSA-N	516.455	1.030	10	50	KDCA	biogenic
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1	245253922	STQGQHZAVUOBTE-YVFUDADCSA-N	527.526	1.029	10	50	KDCA	
CCCCN1C(=O)/C(=C\c2c(N3CCNC(=O)[C@@H]3CC(=O)OCC)nc3ccccn3c2=O)SC1=S	101128844	BDDZYJLOYGHUCE-YKBBIGDRSA-N	529.644	1.954	10	50	KDCA	
Cn1c(=O)n(C)c2cc([C@H](CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)ccc21	218185634	VRDGDZLPQKXUET-SFHVURJKSA-N	529.553	1.883	10	50	KDCA	
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	257355048	KGTDRFCXGRULNK-UAECDPBYSA-N	787.812	1.138	10	50	KDCA	biogenic
COc1c(O)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	170622005	OMRCJXOKYUNZAT-PDYHCGRXSA-N	628.625	1.985	10	50	KDCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCN(S(C)(=O)=O)CC4)c4ccccc34)[C@@H]21	1775970775	CNEFCMFODQBAOV-RUZDIDTESA-N	507.616	1.892	10	50	KDCA	
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	169301048	QJYNZEYHSMRWBK-FSMZTTNRSA-N	940.681	1.686	10	50	KDCA	
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O	8915629	AEEGGWHJRRPFNW-QTNMRXCUSA-N	501.590	1.092	10	50	KDCA	
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O	8915628	AEEGGWHJRRPFNW-MKRLJBPISA-N	501.590	1.092	10	50	KDCA	
COC(=O)C[C@](C)(O)Cc1ccc2c(c1O)C(=O)c1ccc([C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)c(O)c1C2=O	2332925144	TUWSZFDKMULJEZ-MSVDJEECSA-N	500.500	1.302	10	50	KDCA	
COC(=O)C[C@H]1C[C@]2(S[C@]34C[C@@H](CC(=O)OC)O[C@@H](C)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@@]2(O)[C@@H](C)O1	248059431	ZNGDPFXOZZOOAY-PLNDWZJJSA-N	698.699	1.710	10	50	KDCA	biogenic,in-vitro
CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccc(C)cn3c2=O)SC1=S	245241731	NVMTYVIAVPJXOL-KOILDRITSA-N	529.644	1.871	10	50	KDCA	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1	245253921	STQGQHZAVUOBTE-XXMUITIYSA-N	527.526	1.029	10	50	KDCA	
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)[C@H](OC)[C@](C)(O)C3=O	136497652	VHJWDTPKSIFZBV-IDORXPLKSA-N	588.562	1.038	10	50	KDCA	biogenic
COC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3c(=O)c(-c4nn[nH]n4)c(C)n(C4CC4)c3=O)c2C)cc1	1875380081	DNRYATTVYXVWKR-UHFFFAOYSA-N	503.519	1.910	10	50	KDCA	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(O)c1O	77287212	CYOJPLOJEPTJMM-FMEAWWTOSA-N	574.535	1.036	10	50	KDCA	in-man
COCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(OC)cc4)C[C@H]32)C1=O	229906022	PQIJJPXKKOXSIB-SQJMNOBHSA-N	509.519	1.566	10	50	KDCA	
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCCOC)C1=O	101128857	LEBTWECYRYNVEV-YKBBIGDRSA-N	545.643	1.190	10	50	KDCA	
O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)O[C@H](CO)[C@@H](O)[C@@H]1O	85644093	XIKYOEXOYRWIOU-HJBGGDBQSA-N	594.525	1.767	10	50	KDCA	biogenic,in-vitro
CC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCN=[N+]=[N-]	100008545	GNQSEVYXBSAATE-UHFFFAOYSA-N	594.703	1.668	10	50	KDCA	
COC(=O)C[C@](C)(O)Cc1ccc2c(c1O)C(=O)c1ccc([C@@H]3C[C@H](O)[C@@H](O)[C@H](C)O3)c(O)c1C2=O	2332925142	TUWSZFDKMULJEZ-DIUKGABHSA-N	500.500	1.302	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	13556374	UFCLZKMFXSILNL-RVXRWRFUSA-N	516.455	1.030	10	50	KDCA	endogenous,in-man
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@H]1O	257355046	KGTDRFCXGRULNK-HNNXWNSXSA-N	787.812	1.138	10	50	KDCA	biogenic
O=c1c(-c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCCC3)c(O)c(CN3CCCC3)c(O)c12	1857525175	XHWRQXJLYSFVAP-MCIVJFOKSA-N	598.649	1.242	10	50	KDCA	
Nc1ccc(OCCOCCOCCOCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1	575447373	QTFDOBJYFQFDIO-QFIPXVFZSA-N	540.573	1.211	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H](O)[C@H]1O	34177836	YDDUMTOHNYZQPO-KDBOUVDRSA-N	516.455	1.030	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@@H](O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H]1O	13597260	IYXQRCXQQWUFQV-KBGJWNOUSA-N	516.455	1.030	10	50	KDCA	biogenic
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1	3913909	KMSKQZKKOZQFFG-HSUXVGOQSA-N	627.643	1.552	10	50	KDCA	in-man
COCCCN1C(=O)/C(=C/c2c(NCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	9019502	WHVMIDJVBGNTEW-SDXDJHTJSA-N	503.650	1.985	10	50	KDCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCN(S(C)(=O)=O)CC4)c4ccccc34)[C@H]21	1775970778	CNEFCMFODQBAOV-VWLOTQADSA-N	507.616	1.892	10	50	KDCA	
O=C1/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	9339761	DKNZUNQWWRARKV-VVZNPABPSA-N	501.634	1.189	10	50	KDCA	
COc1c(O)c(CN2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	170621997	MYFHQHLVBUBDLG-XAVDYEFOSA-N	550.992	1.083	10	50	KDCA	
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O	170623318	JNULUORZABBMIG-CGHNEKJTSA-N	529.644	1.952	10	50	KDCA	
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N([C@@H](C)CC)C1=O	102824674	JNULUORZABBMIG-BIZBRERQSA-N	529.644	1.952	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	33830673	UFCLZKMFXSILNL-AALYGJCLSA-N	516.455	1.030	10	50	KDCA	biogenic
CCOCCCN1C(=O)/C(=C\c2c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3ccccn3c2=O)SC1=S	101128856	OSRQRHMIEUBGSB-SOGDLCAJSA-N	559.670	1.580	10	50	KDCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	104530457	WOMFFURCOFOFGG-SONWIMMPSA-N	620.770	1.255	10	50	KDCA	
COc1cc2c(c(O)c1-c1c(OC)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C(=O)c1c(O)cc(C)cc1C2=O	238773902	XNVMNQWWYXIURB-HFMXYEJISA-N	728.659	1.834	10	50	KDCA	biogenic
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CC)C1=O	34895007	AMZFJNMGTHMAMT-KFXIKWRMSA-N	515.617	1.482	10	50	KDCA	
CCN1CCN2c3ccc(N/C=C4\C(=O)N(C(C)C)C(=O)N=C4O)cc3C[C@]3(C(=O)N=C(O)N=C3O)[C@H]2C1	245328633	VSGSMMDZIPVATA-MUMAZLPKSA-N	523.550	1.773	10	50	KDCA	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	3917708	STQGQHZAVUOBTE-VGBVRHCVSA-N	527.526	1.029	10	50	KDCA	biogenic,fda
COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(S(=O)(=O)NC(N)=O)cc3)C2=O)cc1	2973732	KPYPJSYREYAVLM-MHWRWJLKSA-N	506.587	1.892	10	50	KDCA	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1	248086867	STQGQHZAVUOBTE-OUAISQHOSA-N	527.526	1.029	10	50	KDCA	
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCCOC)C1=O	101128859	LEBTWECYRYNVEV-VAFHRPCXSA-N	545.643	1.190	10	50	KDCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	104530452	WOMFFURCOFOFGG-GIFXNVAJSA-N	620.770	1.255	10	50	KDCA	
O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCCC3)c(O)c(CN3CCCC3)c(O)c12	253531258	XHWRQXJLYSFVAP-IOHUCTESSA-N	598.649	1.242	10	50	KDCA	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1	9232419	STQGQHZAVUOBTE-QTMANNMUSA-N	527.526	1.029	10	50	KDCA	investigational
O=C(O)CCCCCN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	16713540	AZBLGAWWKBNWIZ-PEZBUJJGSA-N	506.606	1.962	10	50	KDCA	
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CC)C1=O	39948102	AMZFJNMGTHMAMT-YLQKULKDSA-N	515.617	1.482	10	50	KDCA	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1	248086871	STQGQHZAVUOBTE-QNFZIKMPSA-N	527.526	1.029	10	50	KDCA	
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccco2)C1=O	101128840	AZSBSEZMXJSLNI-BOFQVRIASA-N	553.622	1.947	10	50	KDCA	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1	14806497	STQGQHZAVUOBTE-YLNAWMKSSA-N	527.526	1.029	10	50	KDCA	investigational
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(NCCCN3CCOCC3)nc12	16701227	IUGFJBNICIOEJW-VBKFSLOCSA-N	503.606	1.423	10	50	KDCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	104530445	WOMFFURCOFOFGG-CUYJMHBOSA-N	620.770	1.255	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O	14966421	YDDUMTOHNYZQPO-PSEXTPKNSA-N	516.455	1.030	10	50	KDCA	endogenous,in-man
[N-]=[N+]=NCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	83253917	MKXKDMBFPMTVAW-ZJOUEHCJSA-N	532.664	1.222	10	50	KDCA	
O=c1c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCCC3)c(O)c(CN3CCCC3)c(O)c12	253531259	XHWRQXJLYSFVAP-UKEBATRDSA-N	598.649	1.242	10	50	KDCA	
COc1c(O)c(CN2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	170621996	MYFHQHLVBUBDLG-BBHWFCGFSA-N	550.992	1.083	10	50	KDCA	
COc1cc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OCC(N)=O	217605193	SEGPIVDWCUSBFQ-GOSISDBHSA-N	548.552	1.565	10	50	KDCA	biogenic
CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S	245241968	VDWQIWDCFBPANK-KIWKMNIMSA-N	515.617	1.562	10	50	KDCA	
COc1c(O)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	170622003	OMRCJXOKYUNZAT-VZDGRSKNSA-N	628.625	1.985	10	50	KDCA	
O=C(O)CN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)c2cc(Br)ccc21	13801739	VGQIVMGOIPMHDZ-QXMHVHEDSA-N	507.365	1.340	10	50	KDCA	
[N-]=[N+]=NCCCC[C@@H]1NC(=O)Cc2cccc(c2)OCCNC(=O)CCCNCCNC(=O)[C@@H](Cc2ccccc2)NC1=O	1857708598	BVPSUAUEFQCSFE-RRPNLBNLSA-N	606.728	1.917	10	50	KDCA	
O=C(/C=C\c1ccc(O)c(O)c1)OC[C@@H]1O[C@]2(C(=O)O)C[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H]1O2	1857787733	NIILNOCOQHUXGJ-QBOJQHGPSA-N	544.465	1.020	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O	4098728	YDDUMTOHNYZQPO-RVXRWRFUSA-N	516.455	1.030	10	50	KDCA	endogenous,in-man
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]	616568067	CKIKYHBSXHEGSA-UHFFFAOYSA-N	582.692	1.971	10	50	KDCA	
[N-]=[N+]=NCCOCCOCCN(CCOCCOCCOCCC(=O)O)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21	616568296	OZNKRLXUFZIVFG-PQNGQFLHSA-N	604.727	1.409	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H]1O	13597248	IYXQRCXQQWUFQV-RDJMKVHDSA-N	516.455	1.030	10	50	KDCA	biogenic,in-vitro
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H]1O	245204898	IYXQRCXQQWUFQV-CPYUJKAUSA-N	516.455	1.030	10	50	KDCA	biogenic
COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCN(S(C)(=O)=O)CC3)CC2)cc1	9233855	LLMQQKSIRVOAND-UHFFFAOYSA-N	503.581	1.647	10	50	KDCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	169722815	WETRQYMCASPBIY-MZSJJGOWSA-N	796.982	1.321	10	50	KDCA	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCS(=O)(=O)CCOCCOCCOCCN=[N+]=[N-]	1772574313	MSDYLVAJNIFYGM-UHFFFAOYSA-N	571.690	1.560	10	50	KDCA	
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@H]1O	257355049	KGTDRFCXGRULNK-VBDBMXAUSA-N	787.812	1.138	10	50	KDCA	biogenic
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccco2)C1=O	101128837	AZSBSEZMXJSLNI-YPOUMIDOSA-N	553.622	1.947	10	50	KDCA	
COC(=O)C[C@H]1C[C@]2(S[C@]34C[C@@H](CC(=O)OC)O[C@@H](C)[C@@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@@]2(O)[C@@H](C)O1	248059441	ZNGDPFXOZZOOAY-UMKHJOORSA-N	698.699	1.710	10	50	KDCA	biogenic,in-vitro
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]	103621075	FXVJBKLBTILMNA-UHFFFAOYSA-N	585.692	1.126	10	50	KDCA	
CCc1cc2nc3c(=O)n(N=Nc4ccc(C)cc4)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1CC	257355850	CZFROONWWVYQQM-XJUOHMSHSA-N	522.562	1.113	10	50	KDCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	169722812	WETRQYMCASPBIY-PHDGFQFKSA-N	796.982	1.321	10	50	KDCA	
CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S	245241969	VDWQIWDCFBPANK-OLTZHPAZSA-N	515.617	1.562	10	50	KDCA	
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\c1c(C(=O)O)nn(-c2ccc(S(=O)(=O)O)cc2)c1O	4014680	DUAPFKKDEHBNEJ-AZYLEGEESA-N	604.531	1.197	10	50	KDCA	
CCCCN1C(=O)/C(=C\c2c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3ccccn3c2=O)SC1=S	101128849	BDDZYJLOYGHUCE-VAFHRPCXSA-N	529.644	1.954	10	50	KDCA	
O=C(OC[C@@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	169301047	QJYNZEYHSMRWBK-CGKDMBANSA-N	940.681	1.686	10	50	KDCA	in-vivo
COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O	26980523	HEOKFDGOFROELJ-XJVIDBJFSA-N	572.519	1.437	10	50	KDCA	
COC(=O)C[C@](C)(O)Cc1ccc2c(c1O)C(=O)c1ccc([C@@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)c(O)c1C2=O	2332925143	TUWSZFDKMULJEZ-HHQNVQNASA-N	500.500	1.302	10	50	KDCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	169722811	WETRQYMCASPBIY-DNNYKULVSA-N	796.982	1.321	10	50	KDCA	
Cn1c(=O)n(C)c2cc([C@@H](CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)ccc21	218185553	VRDGDZLPQKXUET-GOSISDBHSA-N	529.553	1.883	10	50	KDCA	
Nc1ccc(OCCOCCOCCOCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1	575447372	QTFDOBJYFQFDIO-JOCHJYFZSA-N	540.573	1.211	10	50	KDCA	
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O	245227438	MIOIZAHCTUCLNA-VZKYXMTBSA-N	557.654	1.333	10	50	KDCA	
COCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(OC)cc4)C[C@H]32)C1=O	229906014	PQIJJPXKKOXSIB-OFVILXPXSA-N	509.519	1.566	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	4098735	UFCLZKMFXSILNL-PSEXTPKNSA-N	516.455	1.030	10	50	KDCA	endogenous,in-man
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N([C@H](C)CC)C1=O	101128826	JNULUORZABBMIG-IIFMFPPTSA-N	529.644	1.952	10	50	KDCA	
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N([C@H](C)CC)C1=O	101128831	JNULUORZABBMIG-QBGPEFOPSA-N	529.644	1.952	10	50	KDCA	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1	14087429	KMSKQZKKOZQFFG-YXRRJAAWSA-N	627.643	1.552	10	50	KDCA	investigational
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]	230494644	FKAUXUWXBFMGEU-UHFFFAOYSA-N	596.679	1.790	10	50	KDCA	in-vitro
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@@H]1O	257355047	KGTDRFCXGRULNK-NUYPQVJMSA-N	787.812	1.138	10	50	KDCA	biogenic
Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CCP(=O)(O)O)c(C=O)c1O	98052502	OBOGPAAMELCERR-ISLYRVAYSA-N	509.411	1.537	10	50	KDCA	in-vitro
CNC(=O)c1ccc(C(=O)N2CCN(CC(=O)c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)CC2)cc1F	2325899596	NDKNZVGKCGNMOP-UHFFFAOYSA-N	555.632	1.881	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O	100037586	KRZBCHWVBQOTNZ-PSEXTPKNSA-N	516.455	1.030	10	50	KDCA	endogenous,in-man
COCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	8737876	RYCYHZBFZUSVSI-SDXDJHTJSA-N	503.650	1.985	10	50	KDCA	
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C[C@H]2CCCO2)C1=O	245267797	MIOIZAHCTUCLNA-YYXRTCSZSA-N	557.654	1.333	10	50	KDCA	
COc1c(O)c(CN2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	170621998	MYFHQHLVBUBDLG-AYVSOXKKSA-N	550.992	1.083	10	50	KDCA	
COC(=O)C[C@H]1C[C@]2(S[C@]34C[C@@H](CC(=O)OC)O[C@H](C)[C@@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@@]2(O)[C@@H](C)O1	248059421	ZNGDPFXOZZOOAY-HHOLMHLLSA-N	698.699	1.710	10	50	KDCA	biogenic,in-vitro
Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O	4261881	VGPIJNLQDSYRBZ-UHFFFAOYSA-N	582.590	1.628	10	50	KDCA	in-vitro
O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCCC3)c(O)c(CN3CCCC3)c(O)c12	245257230	XHWRQXJLYSFVAP-RLXDYHIQSA-N	598.649	1.242	10	50	KDCA	
CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S	245241791	OTHWZLAQZYDHQZ-LYHXMBKSSA-N	529.644	1.871	10	50	KDCA	
Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O	100001914	PNFZSRRRZNXSMF-WUKNDPDISA-N	511.383	1.426	10	50	KDCA	in-vitro
COC(=O)C[C@H]1C[C@]2(S[C@]34C[C@@H](CC(=O)OC)O[C@H](C)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@@]2(O)[C@@H](C)O1	248059447	ZNGDPFXOZZOOAY-VHCLZKSLSA-N	698.699	1.710	10	50	KDCA	biogenic,in-vitro
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1	95749871	STQGQHZAVUOBTE-MJBWQQDNSA-N	527.526	1.029	10	50	KDCA	investigational
CCN1CCN2c3ccc(N/C=C4\C(=O)N(C(C)C)C(=O)N=C4O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	245326861	MMPCPWSTMDGFJB-MTGKDYNDSA-N	551.604	1.413	10	50	KDCA	
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\C=C\c1c(C(=O)O)nn(-c2ccc(S(=O)(=O)O)cc2)c1O	97943384	TZPWPQHXYQGSRG-QDYAEATFSA-N	630.569	1.753	10	50	KDCA	
COc1ccc2c3c(n(NC(=O)CCn4cnc5c4c(=O)n(C)c(=O)n5C)c(=O)c2c1OC)-c1ccccc1C3=O	824764582	JMHBPUKGTVPVTO-UHFFFAOYSA-N	556.535	1.138	10	50	KDCA	biogenic
COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2)cc1O	26959918	DBHYLGJAFYCFGS-XJVIDBJFSA-N	572.519	1.437	10	50	KDCA	
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C[C@H]2CCCO2)C1=O	245267795	MIOIZAHCTUCLNA-LUHQZAGKSA-N	557.654	1.333	10	50	KDCA	
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C[C@@H]2CCCO2)C1=O	101128818	MIOIZAHCTUCLNA-HOKSHQMQSA-N	557.654	1.333	10	50	KDCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	104530447	WOMFFURCOFOFGG-LSQMVHIFSA-N	620.770	1.255	10	50	KDCA	in-vitro
O=C1/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	13775312	DKNZUNQWWRARKV-IYWFSZBXSA-N	501.634	1.189	10	50	KDCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	169722813	WETRQYMCASPBIY-IALKSABESA-N	796.982	1.321	10	50	KDCA	
CO[C@H]1[C@H](O[C@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@H](O)[C@H]1O	473120489	DEPMSUJGYKZLRC-ZCUANGBISA-N	500.500	1.110	10	50	KDCA	
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O	245227437	MIOIZAHCTUCLNA-GIBKEPBISA-N	557.654	1.333	10	50	KDCA	
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]	616568437	QWARPFMDFWZEFQ-UHFFFAOYSA-N	761.904	1.192	10	50	KDCA	
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	169292785	QJYNZEYHSMRWBK-NIKIMHBISA-N	940.681	1.686	10	50	KDCA	biogenic,in-vivo
COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	5411788	BLLIIPIJZPKUEG-HPTNQIKVSA-N	526.542	1.214	10	50	KDCA	
CC1(C)OCC([N+](=O)[O-])(/[N+](O)=N/c2nonc2/N=N\c2nonc2/N=[N+](\O)C2([N+](=O)[O-])COC(C)(C)OC2)CO1	225422957	UEAQMPRQNZZOMP-ZCXUNETKSA-N	574.424	1.351	10	50	KDCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]	1772574325	JPXMBRZJDXMIAN-UHFFFAOYSA-N	993.156	1.939	10	50	KDCA	
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1	43196885	QHLVBNKYJGBCQJ-UHFFFAOYSA-N	532.527	1.924	10	50	KDCA	in-vitro
CCOCCCN1C(=O)/C(=C\c2c(N3CCNC(=O)[C@@H]3CC(=O)OCC)nc3ccccn3c2=O)SC1=S	101128853	OSRQRHMIEUBGSB-AATZCTEQSA-N	559.670	1.580	10	50	KDCA	
CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3O)c(O)c12	169715510	JUUMGKQZVWHRAS-GHVJWSGMSA-N	669.646	1.711	10	50	KDCA	
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C[C@@H]2CCCO2)C1=O	101128820	MIOIZAHCTUCLNA-YQMBXKBSSA-N	557.654	1.333	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O	3919243	KRZBCHWVBQOTNZ-RDJMKVHDSA-N	516.455	1.030	10	50	KDCA	biogenic,in-vitro
COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)c([N+](=O)[O-])c1	12420107	KMSCDYUUOXWRTA-UHFFFAOYSA-N	510.594	1.827	10	50	KDCA	
CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccc(C)cn3c2=O)SC1=S	245241732	NVMTYVIAVPJXOL-OYEMUKOHSA-N	529.644	1.871	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	33830674	UFCLZKMFXSILNL-NSDNFNITSA-N	516.455	1.030	10	50	KDCA	biogenic
C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O	238734242	AHOPFKRXJRLLGF-KXYIXKPASA-N	616.484	1.176	10	50	KDCA	
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H]1O[C@]2(C(=O)O)C[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H]1O2	299817668	NIILNOCOQHUXGJ-RHASTKNUSA-N	544.465	1.020	10	50	KDCA	
O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21	4217203	DEGAKNSWVGKMLS-UHFFFAOYSA-N	622.539	1.608	10	50	KDCA	world
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1	105414985	STQGQHZAVUOBTE-XSVJFENOSA-N	527.526	1.029	10	50	KDCA	investigational
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N([C@@H](C)CC)C1=O	216134876	JNULUORZABBMIG-LIDSFVLZSA-N	529.644	1.952	10	50	KDCA	
CCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	1775953671	CZQVKXODOPXMJQ-KRDAIWBBSA-N	541.553	1.419	10	50	KDCA	
COc1c(O)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	170622004	OMRCJXOKYUNZAT-QTEOSMIKSA-N	628.625	1.985	10	50	KDCA	
COc1cc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OCC(N)=O	217605126	SEGPIVDWCUSBFQ-SFHVURJKSA-N	548.552	1.565	10	50	KDCA	biogenic