smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(CNc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1	16729604	SEFIWUBQMLZJNF-IOVUBPJKSA-N	522.652	4.004	10	50	KICA	
CN(C)c1ccc(/C=C2\SC(N3CCN(C4=NC(=O)/C(=C\c5ccc(N(C)C)cc5)S4)CC3)=NC2=O)cc1	100252943	BWWSJUPWIOCNKX-QFFDILLMSA-N	546.722	4.077	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4nnc([C@@H]5CCCO5)s4)c4ccccc34)[C@H]21	888090630	LOYLZCYNRKQYDV-OFVILXPXSA-N	514.611	4.130	10	50	KICA	
COC(=O)[C@H]1CC[C@H](CNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)CC1	1775972336	XIIZZJDPCZJUOA-WURXVLGASA-N	528.653	4.274	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1ccc(SC)cc1	2997155	PKZDSAMTANCQMU-SJJVXOANSA-N	551.734	4.375	10	50	KICA	
CN1CCN(CCCNCc2cc(I)cc(I)c2O)[C@@H](c2ccccc2)C1	252527933	DSWORGPMDDBZOP-HXUWFJFHSA-N	591.275	4.070	10	50	KICA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)Nc1ccccc1Cl	16730755	NBIMCWASKXKSCI-WBOBJJNYSA-N	514.028	4.076	10	50	KICA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(C3CCCCC3)C2=O)c2ccccc21)NCCc1ccccc1	16730960	CDFNITPWLTUYTB-VHXPQNKSSA-N	505.665	4.296	10	50	KICA	
COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc(I)c1O	12412826	HHUBOJDVZCVQAB-XGICHPGQSA-N	512.687	4.163	10	50	KICA	
Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OC(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O	4261882	AGXCADFSYJNMEG-UHFFFAOYSA-N	720.772	4.366	10	50	KICA	in-vitro
CCOc1ccccc1NC(=O)CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S	8757391	QBRLOIMGWIFRDG-XSFVSMFZSA-N	502.614	4.341	10	50	KICA	
CN1CCN(C(=O)C[C@@H](C2=Cc3ccccc3OC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217856045	MEZUYBQXIIXUGR-QFIPXVFZSA-N	554.599	4.301	10	50	KICA	biogenic
COc1ccc(N2CCN(C(=O)c3ccc(-c4ccc(F)cc4)nc3N3CCC[C@H](CO)C3)CC2)cc1	14881702	DQYCIUTVAJYFGM-NRFANRHFSA-N	504.606	4.067	10	50	KICA	
CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S	16805319	KLZDQQLIDDUVRQ-DQRAZIAOSA-N	511.625	4.061	10	50	KICA	
CCCCN1C(=O)C(=C/C=C/C=C2\Oc3ccccc3N2CCCS(=O)(=O)O)C(=O)N(CCCC)C1=S	3873771	SKDUSRXOWAXOCO-DXDRQYPZSA-N	547.699	4.043	10	50	KICA	in-vitro
COc1ccc(Cl)cc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21	169618102	UQUJGCNSYQQTBP-ZLNRFVROSA-N	501.922	4.352	10	50	KICA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)Nc1cccc(Cl)c1	1306027	GCFXKRLHSVEAIU-JHBCHSCWSA-N	514.028	4.076	10	50	KICA	
CN1C(=O)/C(=C2\SC(=S)N(CCCC[C@H](C(=O)O)N3C(=O)/C(=C4/C(=O)N(C)c5ccccc54)SC3=S)C2=O)c2ccccc21	150431164	LEJRFCJLDRELSS-KPMVCFIMSA-N	664.812	4.106	10	50	KICA	
COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(OC)cc3)c2C(C)C)cc1	3620751	JKVUJRHLRUBNKF-UHFFFAOYSA-N	505.614	4.475	10	50	KICA	
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12	253383388	LJXNRCKOTYLNFS-YIPGRGJBSA-N	509.518	4.166	10	50	KICA	
O=C1[C@@H]2[C@H](c3ccc(I)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1C1CCCCC1	100506380	KJYCISBNTAQCMW-ACRUOGEOSA-N	555.368	4.114	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NCCCn3ccnc3)nc12	13774971	SXGXBAPZZKZZGK-QNGOZBTKSA-N	516.652	4.103	10	50	KICA	
O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	97947756	YWAXALCWOCNRPE-QGOAFFKASA-N	548.668	4.313	10	50	KICA	
CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccccn3c2=O)SC1=S	100763405	IBODOQVJHLXDFF-LSOGNMMWSA-N	535.695	4.029	10	50	KICA	
[N-]=[N+]=NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2)c1	390835906	VQJUOWXTLWKWGJ-GKVYSXGOSA-N	711.846	4.282	10	50	KICA	
COC(=O)C1=C(C(=O)OC)SC(=Cc2ccccc2C=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1	5886859	SLKXKOQTWRMZGY-UHFFFAOYSA-N	538.646	4.359	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(I)cc3)C(=O)c3ccccc3C2=O)cc1	239321940	IYGRMQSXJWKXCY-ZRBLBEILSA-N	621.383	4.163	10	50	KICA	
CC(C)(C)OC(=O)NCCC(=O)OCC(C)(COC(=O)CCNC(=O)OC(C)(C)C)C(=O)OCCCCCCN=[N+]=[N-]	1501018278	XVHDCEDZGCWXBA-UHFFFAOYSA-N	601.698	4.323	10	50	KICA	
O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	101102002	VGHAMNDXUYCJOT-BDTNDASRSA-N	516.347	4.140	10	50	KICA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(I)c1O	100713203	SIHQENRKBFCMJS-ONNFQVAWSA-N	566.657	4.344	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1	2292660	SWAQXLPCMOCYEX-PBMMVTTKSA-N	521.708	4.366	10	50	KICA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	101136841	LFOATGZJQMODDA-PCCBWWKXSA-N	547.317	4.052	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2915726	JUNHKXWZWRSOPJ-LMSRTUJASA-N	592.073	4.476	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2916650	XSQMXISSAPGRCF-LWUPDDLQSA-N	540.085	4.307	10	50	KICA	
CN1CCN(C(=O)C[C@H](C2=Cc3ccccc3OC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	217855965	MEZUYBQXIIXUGR-JOCHJYFZSA-N	554.599	4.301	10	50	KICA	biogenic
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(NCCc3ccccc3)nc12	1103713	JSUMVAKBGNABHF-SLOMDMAXSA-N	506.653	4.038	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccccc1Cl	2479218	XHABTAMXOKYICI-FOOJEKODSA-N	510.059	4.298	10	50	KICA	
Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21	16731592	MNNBQARFECTKIA-JHGXHUTESA-N	507.637	4.039	10	50	KICA	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)N(c4ccc(Cl)cc4)N=C3C)cc2)s1	100502664	OVMLUVFNPOQLMZ-PDGQHHTCSA-N	503.009	4.273	10	50	KICA	
Cc1cc(=O)oc2cc3c(cc12)[C@H](C)CC(C)(C)N3CCCC(=O)NCCOCCOCCOCCN=[N+]=[N-]	103687473	FEBSRHTZZIMYNR-OAQYLSRUSA-N	543.665	4.450	10	50	KICA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c(OC)c1	8431963	ZRWHLENYRZNAOF-RJGXRXQPSA-N	517.921	4.052	10	50	KICA	
CN1CCN(C2(CNCc3cc(I)cc(I)c3O)CCCCCC2)CC1	252549248	QYVUURDFRLHRNW-UHFFFAOYSA-N	583.296	4.031	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	100527127	DJZIJRVYZZFKCH-SJJVXOANSA-N	558.616	4.033	10	50	KICA	
COC(=O)COc1cc(Br)c(/C=C2/C(=O)N(c3cc(C)cc(C)c3)C(=O)N=C2O)cc1OC	1214291	PLQLSPFIDYLNIR-LZYBPNLTSA-N	517.332	4.133	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	1814934	FFHXXSJYQYBMJD-GOOXQAOHSA-N	510.059	4.298	10	50	KICA	
Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O)c3c2C(=O)c2c(O)ccc(O)c2C3=O)c(S(=O)(=O)O)c1	4261868	RDSNLCVUSJLCGP-UHFFFAOYSA-N	610.622	4.471	10	50	KICA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8450932	WMRNNAWHIINULY-XXMKCSCWSA-N	534.037	4.388	10	50	KICA	
CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(Br)cc(Br)c3OCC)C2=O)cc1	1192311	MKMIMCORGHKYJD-YBEGLDIGSA-N	538.192	4.248	10	50	KICA	
O=C1[C@@H]2[C@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccccc1	13475753	VGHAMNDXUYCJOT-FKBYEOEOSA-N	516.347	4.140	10	50	KICA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc(F)c1	101099907	DPRQIIZNCASZHQ-PCCBWWKXSA-N	520.310	4.283	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3C[C@H](C)O[C@@H](C)C3)nc12	13775120	ACXMVWKPNPMNQX-URPMRKEOSA-N	520.680	4.060	10	50	KICA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c3ccccc32)c(C)c1	16730423	BFJFNWZQTPRUPU-LBNMDVIHSA-N	507.637	4.039	10	50	KICA	
COc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)NCCc4ccccc4)c4ccccc43)SC2=S)cc1	100872198	SKTBCIPGMOIXEF-QPLCGJKRSA-N	543.670	4.172	10	50	KICA	
COC(=O)C[C@H](c1ccc(OCc2ccccn2)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253414932	ZCCXOIIYUTUWOT-XMMPIXPASA-N	530.577	4.185	10	50	KICA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1F	100870744	ZUSODIYMQVIMBK-CVHFWEDTSA-N	543.667	4.465	10	50	KICA	
O=C1[C@@H]2[C@H](c3cccc(Br)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(F)cc1	100529014	NBXPXDCZYDEKLP-ACRUOGEOSA-N	520.310	4.283	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2914984	ZZNPKHCQPMNMAA-BIWBSIMWSA-N	588.642	4.041	10	50	KICA	
Cc1c(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C(F)(F)F)c(O)n2c(nc3ccccc32)c1C#N	111850712	ZLBFEEQLECJKOM-YBEGLDIGSA-N	505.412	4.420	10	50	KICA	
COc1ccccc1OCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC	22146079	LXBBCWVJBHUIQF-SILNSSARSA-N	502.523	4.136	10	50	KICA	
Cc1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1	150655352	MPODQFWJABIQIJ-MUXKCCDJSA-N	655.758	4.184	10	50	KICA	
Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3I)C(=O)[C@H]21	229172438	UIMQIIJFXZVUIJ-VSKRKVRLSA-N	563.347	4.295	10	50	KICA	
Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]23)c1	100414757	AJNYTLBAQWGHPI-FSSWDIPSSA-N	516.347	4.453	10	50	KICA	
O=C1[C@@H]2[C@@H](c3ccc(I)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1C1CCCCC1	101107335	KJYCISBNTAQCMW-PWRODBHTSA-N	555.368	4.114	10	50	KICA	
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253400179	DRSPVOMCBGOETN-SANMLTNESA-N	602.640	4.418	10	50	KICA	biogenic
Oc1c(I)cc(I)cc1CN1CCC(CN2CCCCC2)CC1	252539848	ONAVHWVAQQQECD-UHFFFAOYSA-N	540.227	4.299	10	50	KICA	
O=C(C[C@H](c1cc(F)c(F)c(F)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217607041	SSLMXOZICQQYOO-MRXNPFEDSA-N	541.478	4.375	10	50	KICA	biogenic
COc1ccc(CNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)cc1OC	253407027	JLUSDFGFZJUVGA-LJAQVGFWSA-N	510.594	4.122	10	50	KICA	biogenic
CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)NCCOCCOCCOCCN=[N+]=[N-])C(C)(C)C[C@H]3C	103687486	RSOCGOAHHWBJFE-OAQYLSRUSA-N	601.701	4.318	10	50	KICA	
COc1cc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OCCc1ccc2c(c1)CCO2	217914787	NVBVNAMBMFCALP-AREMUKBSSA-N	637.689	4.257	10	50	KICA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C(=O)OCC)cc4)c3C)c(=O)n2[C@H]1c1cccs1	2987304	WQUODEBJRNFRLV-MKWGYRPRSA-N	575.712	4.444	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2911171	WRBBMWLXAJSUSW-GTWFGUSFSA-N	558.616	4.033	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(NCCCn3ccnc3)nc12	5401698	NWGCZXLMKMYPSV-XLNRJJMWSA-N	530.679	4.146	10	50	KICA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)NCCc4ccccc4)c4ccccc43)SC2=S)cc1OC	100872200	KOZJGVVZCIAOEU-DQSJHHFOSA-N	587.723	4.223	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccccc1Cl	2479215	XHABTAMXOKYICI-GOOXQAOHSA-N	510.059	4.298	10	50	KICA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3cc(OC)ccc32)S1	4119471	MFOLRHYFWYWNDR-UHFFFAOYSA-N	533.571	4.459	10	50	KICA	
COc1cc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)ccc1OCCc1ccccc1	206241228	MQGNBDMLLNAHNU-RUZDIDTESA-N	595.652	4.322	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C(=O)OCC)cc4)c3C)c(=O)n2[C@@H]1c1cccs1	2987302	WQUODEBJRNFRLV-OCEWKHMESA-N	575.712	4.444	10	50	KICA	
Cc1ccc(CN2C(=O)/C(=C\c3c(N4C[C@H](C)O[C@@H](C)C4)nc4c(C)cccn4c3=O)SC2=S)cc1	39716386	UHYAQIVTQDGDKM-FHSMEVGFSA-N	520.680	4.326	10	50	KICA	
COc1ccc(CCN2C(=O)/C(=C\c3c(NCCCn4ccnc4)nc4c(C)cccn4c3=O)SC2=S)cc1OC	5402141	DCCYTTOCUJDZLH-JJIBRWJFSA-N	590.731	4.163	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N[C@H](c4ccccc4)c4nccn4C)c4ccccc34)[C@H]21	888090610	KRJILPHXLIYUAM-MVSFAKPFSA-N	530.632	4.428	10	50	KICA	
CCN(CC)C(=O)CCCCCN1CS/C(=C2/SC(=S)N(CCCCCC(=O)N(CC)CC)C2=O)C1=O	102277905	DCTFPASCRDRURA-GHVJWSGMSA-N	570.847	4.449	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1OC	150367095	KNKIBWMKGWSLMT-XGLZOBASSA-N	644.588	4.433	10	50	KICA	
C/C(=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(Cc2ccc3c(c2)OCO3)CC1	1218429	CVEAVQSEDWPKQN-RCCKNPSSSA-N	529.544	4.382	10	50	KICA	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Br)c3)C(=O)c3ccccc3C2=O)cc1	239434053	YXVHEKDYNXNSHO-BDTNDASRSA-N	516.347	4.453	10	50	KICA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3ccccc3C(F)(F)F)C[C@H]2C(=O)NCCOC)cc1	23362202	NAYXBENUVBQLAZ-DHLKQENFSA-N	506.613	4.047	10	50	KICA	
COc1ccc(CCN2C(=O)/C(=C/c3c(NCCCn4ccnc4)nc4c(C)cccn4c3=O)SC2=S)cc1OC	59821363	DCCYTTOCUJDZLH-ULJHMMPZSA-N	590.731	4.163	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2992736	VKLUTNPFXSIVBH-BIWBSIMWSA-N	588.642	4.041	10	50	KICA	
COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Br)c1OCc1ccccc1	33358517	LGADFVWORRVQSW-MTJSOVHGSA-N	556.438	4.490	10	50	KICA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	150437620	ZUTQPMBLKAMTSD-IRXDYDNUSA-N	644.793	4.462	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N[C@@H](c4ccccc4)c4nccn4C)c4ccccc34)[C@H]21	888090609	KRJILPHXLIYUAM-IZEXYCQBSA-N	530.632	4.428	10	50	KICA	
O=C1[C@@H]2[C@@H](c3cccc(F)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1	830022	HZYSCVWIZYZWCD-PCCBWWKXSA-N	520.310	4.283	10	50	KICA	
COc1ccc(N2CCN(C(=O)c3ccc(-c4ccc(F)cc4)nc3N3CCC[C@@H](CO)C3)CC2)cc1	14881701	DQYCIUTVAJYFGM-OAQYLSRUSA-N	504.606	4.067	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	2992672	NUHOBJYWIHZHSF-LJJBLSSYSA-N	572.550	4.349	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	150439252	MVGGCDAOSMQIQZ-IYVASWNSSA-N	644.588	4.433	10	50	KICA	
CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	16805356	BWUFPAJFBRWAQE-MRCUWXFGSA-N	516.044	4.323	10	50	KICA	
COc1ccc2c(c1)c(/C=C/c1nc3ccc(I)cc3c(=O)n1CCCO)c(C)n2C	59901639	ZWFGRBQBPAIPKE-JXMROGBWSA-N	529.378	4.363	10	50	KICA	
COc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c4ccccc43)SC2=S)cc1	100893163	KHLOUEITTITLGC-SGEDCAFJSA-N	625.732	4.250	10	50	KICA	
COC(=O)C[C@@H](c1ccc(-c2ccccc2C(=O)O)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253399698	DFIVVTIHYVNSBX-VWLOTQADSA-N	588.613	4.329	10	50	KICA	biogenic
CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C2=O)cc1	6508338	ZRMAJQOGBZLSOC-HMAPJEAMSA-N	517.494	4.248	10	50	KICA	
COc1cccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c1O	32561702	JZMIXHPGOIILNZ-ZCYQVOJMSA-N	512.025	4.285	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1ccccc1Cl	2917749	ZWFIUYGMIWRXJG-GJFKPFFXSA-N	540.085	4.307	10	50	KICA	
COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1	239203244	SAALXIDWVMYEHA-BDTNDASRSA-N	532.346	4.153	10	50	KICA	
COc1ccc(CN2C(=O)/C(=C/c3c(NCCCn4ccnc4)nc4c(C)cccn4c3=O)SC2=S)cc1	100840476	RWGFSXUZHKHGOS-JCMHNJIXSA-N	546.678	4.112	10	50	KICA	
CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC	2970135	XUUGSURDDRZWJO-XYOKQWHBSA-N	526.714	4.018	10	50	KICA	
Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1	28117708	YOYKMQBOLMEHSU-RGEXLXHISA-N	544.705	4.482	10	50	KICA	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCc3ccccc3)C2=O)cc1	1185373	XGBBBFMBNYGWAW-KGENOOAVSA-N	535.350	4.481	10	50	KICA	
CCCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	100884253	YTHDUECUZWUAGI-HAVVHWLPSA-N	533.723	4.326	10	50	KICA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc(F)c1	101099906	DPRQIIZNCASZHQ-PWRODBHTSA-N	520.310	4.283	10	50	KICA	
COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)cc1	101128599	IYRRTOBRKNDWOG-WPWMEQJKSA-N	627.748	4.468	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2070111	GYFZJOGOXXZNFX-GTWFGUSFSA-N	558.616	4.033	10	50	KICA	
Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1	100884350	RHRNUXXSWZTDIA-LFVJCYFKSA-N	557.701	4.320	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccc(I)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	150386523	IYGRMQSXJWKXCY-VJBWXMMDSA-N	621.383	4.163	10	50	KICA	
COC(=O)C[C@@H](c1ccc(-c2ccccc2C(=O)O)o1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263586775	XTNCTMFVYFSZFZ-FQEVSTJZSA-N	533.533	4.169	10	50	KICA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2914988	ZZNPKHCQPMNMAA-ZGOFBEGVSA-N	588.642	4.041	10	50	KICA	
[N-]=[N+]=NCCOCCOCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	147405962	CLUBBHNFIIDPNO-UHFFFAOYSA-N	607.645	4.312	10	50	KICA	in-vitro
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)C(=O)c4ccccc4)cc3)cc2)nc(C)n1	1770352	BYEFPUXSXQNOAP-UHFFFAOYSA-N	514.563	4.212	10	50	KICA	
CC[C@@H](C)N1C(=O)/C(=C\c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	101130611	VOBJOWIPUJZAKQ-BFWROUECSA-N	549.722	4.338	10	50	KICA	
Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21	169687524	JIPHVOKKOBXSDY-VSKRKVRLSA-N	516.347	4.453	10	50	KICA	
COC(=O)C[C@@H](c1ccc(-c2ccccc2C(=O)O)o1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413710	GJEBEWIYNJTJHT-FQEVSTJZSA-N	533.533	4.169	10	50	KICA	
COc1ccc(N2C(=O)/C(=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)C(=O)NC2=S)cc1	9311803	YSUUSYIAJLUMCN-HAHDFKILSA-N	510.575	4.120	10	50	KICA	
CCCCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	100884258	RTVXJXLRIOUELM-FCDQGJHFSA-N	533.723	4.408	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N(C)Cc3ccccc3)nc12	1464600	JNXQOWZUTKVTMJ-BWCLHNGZSA-N	506.653	4.020	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3C[C@H](C)O[C@H](C)C3)nc12	13773806	FGEHNEFXVJIBEO-GNHDSAMZSA-N	506.653	4.018	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	6354158	AUXCSMFMBXTIAG-QPJBPQEWSA-N	572.643	4.341	10	50	KICA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccco2)CN(C)[C@]32C(=O)N(C)c3ccc(F)cc32)cc1	245246063	GYDZPKJRCCKGEO-LNYUQPRGSA-N	537.638	4.128	10	50	KICA	
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12	253383387	LJXNRCKOTYLNFS-QNVWVOQGSA-N	509.518	4.166	10	50	KICA	
O=C1/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	100762229	MCKVUEBFXRSXNV-SUNMQZQPSA-N	568.124	4.055	10	50	KICA	
COc1ccc(OCCNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)cc1	1772501575	XNJMOXCEZIVJPY-SSEXGKCCSA-N	524.621	4.382	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3Cl)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	6168024	CEODONKIHTUHBV-JJEHFPDLSA-N	516.450	4.171	10	50	KICA	
COC(=O)Cc1c(-c2cc(OC)ccc2OC)oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c12	824152106	GORVPRWEZWBDPM-UHFFFAOYSA-N	534.473	4.428	10	50	KICA	
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2	96095372	MOJZMWJRUKIQGL-XILRTYJMSA-N	866.781	4.444	10	50	KICA	endogenous,in-man
CN(c1ccc2c(O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)c1nc(N)nc(Cl)n1	150345423	JTQUSZACCUVZLO-NVQSTNCTSA-N	696.101	4.043	10	50	KICA	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c2c(=O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc12)c1cc(O)c(O)c(O)c1	150358125	ZEASWHWETFMWCV-JZWGTZJTSA-N	868.709	4.176	10	50	KICA	aggregator,endogenous,in-man
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8443504	PYOWSCZPAKVNMI-JBDHCHCMSA-N	555.656	4.243	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12	100884412	CUMFLWDMJVEMMC-WPWMEQJKSA-N	611.749	4.455	10	50	KICA	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1	101129374	UBQLZSZQWMMZDX-KEPJHFNWSA-N	591.730	4.215	10	50	KICA	
COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)sc(C)c1C	238924316	RYPUVJTXNMPBRA-DNVJHFABSA-N	505.596	4.269	10	50	KICA	
CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	643143	XMAYWYJOQHXEEK-BVAGGSTKSA-N	531.440	4.206	10	50	KICA	biogenic,fda
Cc1ccc(CNc2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1	2390541	INLOGMAYRDQIGH-IAFWPLRWSA-N	506.653	4.304	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1	239248145	YDZPDPIZVJQGAK-ZRBLBEILSA-N	529.932	4.212	10	50	KICA	
COc1ccc(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1[N+](=O)[O-]	101028117	RPOAYPCQMNBHMQ-HXUWFJFHSA-N	570.498	4.430	10	50	KICA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2cccnc2)CN(C)[C@]32C(=O)N(C)c3ccc(Cl)cc32)cc1	227250492	ITCRFMWLNNZYHU-MWVDVNALSA-N	565.120	4.444	10	50	KICA	
CN(C)c1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3cccc(Cl)c3)C2)cc1	102466727	PTHFEEKJGKJWPK-BDYUSTAISA-N	535.088	4.226	10	50	KICA	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(C4=NC(=O)/C(=C\c5ccc(C)cc5)S4)CC3)C2=O)cc1	8385824	NSAGNGZDZOVVAW-GJHDBBOXSA-N	592.768	4.410	10	50	KICA	
Cc1ccc(CN2C(=O)/C(=C/c3c(NCCCn4ccnc4)nc4c(C)cccn4c3=O)SC2=S)cc1	2356132	LNDNJQGFKLZTHE-JCMHNJIXSA-N	530.679	4.411	10	50	KICA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	101136840	LFOATGZJQMODDA-PWRODBHTSA-N	547.317	4.052	10	50	KICA	
O=C1/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1	100761613	GZXWXWWGMQJOSN-QJOMJCCJSA-N	543.674	4.011	10	50	KICA	
CCCCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	101128776	NTCMJKJVQOUQBY-PTGBLXJZSA-N	549.722	4.339	10	50	KICA	
Cc1c(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(=O)oc2c3c4c(cc12)CCCN4CCC3	195807530	RIBDYOHTAQEBRP-FYJGNVAPSA-N	537.494	4.485	10	50	KICA	biogenic
CC(=O)N1CCN(c2nc(Nc3ccccc3C(=O)c3ccccc3)nc(OC(C(F)(F)F)C(F)(F)F)n2)CC1	754257	ZLLHFEHUOYYDJT-UHFFFAOYSA-N	568.478	4.387	10	50	KICA	biogenic
O=C(C[C@H](c1coc2ccccc2c1=O)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217852422	DVJRPNZKMXMVAP-LJQANCHMSA-N	555.539	4.064	10	50	KICA	biogenic
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@H]32)cc1	226324226	BSQRRGBVQCWNAM-VSKRKVRLSA-N	563.347	4.295	10	50	KICA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1F	100870743	ZUSODIYMQVIMBK-UUMRFZBWSA-N	543.667	4.465	10	50	KICA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccncc2)CN(C)[C@]32C(=O)N(C)c3ccc(Cl)cc32)cc1	227249984	PIAGVSRZVXHIRF-XDAJTCOGSA-N	565.120	4.444	10	50	KICA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]32)cc1	101099778	OOANICOMFJQBMH-BDTNDASRSA-N	516.347	4.453	10	50	KICA	
O=C(C[C@@H](c1cc(F)c(F)c(F)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217607116	SSLMXOZICQQYOO-INIZCTEOSA-N	541.478	4.375	10	50	KICA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	2182139	MEURJESJDSNBBE-ZJTZAHLKSA-N	575.662	4.362	10	50	KICA	
O=C1[C@@H]2[C@H](c3cccc(F)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1	100452387	HZYSCVWIZYZWCD-ACRUOGEOSA-N	520.310	4.283	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	100533470	PBAJXZHZGLGZMY-JLKMOJGBSA-N	628.707	4.360	10	50	KICA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21	15276317	TVARTLGUEUGQMR-LVBDUCALSA-N	521.795	4.128	10	50	KICA	
CCCCc1nnc(NC(=O)CCN2C(=O)/C(=C3\SC(=S)N(CCC(=O)Nc4nnc(CCCC)s4)C3=O)SC2=S)s1	97966810	DKGKIALICRERHJ-ISLYRVAYSA-N	684.942	4.364	10	50	KICA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	150437615	ZUTQPMBLKAMTSD-CALCHBBNSA-N	644.793	4.462	10	50	KICA	
CC1(C)[C@H]([N+](=O)[O-])[C@H](c2cc(Br)ccc2O)N[C@@H](c2cc(Br)ccc2O)[C@@H]1[N+](=O)[O-]	169618063	LGUYRGFXQNABSG-XLAORIBOSA-N	545.184	4.325	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(NCCCn3ccnc3)nc12	5402417	SXGXBAPZZKZZGK-RCCKNPSSSA-N	516.652	4.103	10	50	KICA	
COc1cc(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	35387560	AHXRZZAMWIGREZ-MLHZQLSASA-N	500.554	4.203	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3Cl)C(=O)c3ccccc3C2=O)cc1	239203195	RXXRZUJATITGHV-ZRBLBEILSA-N	529.932	4.212	10	50	KICA	
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OCc1nccn1C	217834107	LYDWVWKNPUIXJB-INIZCTEOSA-N	572.526	4.045	10	50	KICA	biogenic
COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Cl)c1OCc1ccccc1	22146602	GGIFUHXPUUTBIV-MTJSOVHGSA-N	511.987	4.381	10	50	KICA	
CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C3\SC(=S)N(CCC(=O)Nc4ccc(C(=O)OCC)cc4)C3=O)SC2=S)cc1	150444737	HGDPRAUKLCZYHW-WCWDXBQESA-N	700.842	4.330	10	50	KICA	
COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)c1cc2ccccc2n(CC(C)C)c1=O	263585311	HERHSYSTHQSKOZ-JOCHJYFZSA-N	546.620	4.182	10	50	KICA	biogenic
Cc1ccc(CN2C(=O)/C(=C\c3c(NCCCn4ccnc4)nc4ccccn4c3=O)SC2=S)cc1	5357406	XWHKFHLCWBOIOP-RCCKNPSSSA-N	516.652	4.103	10	50	KICA	
Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)c1	18249415	CEAJVYIEGZCGCK-FKBYEOEOSA-N	516.347	4.453	10	50	KICA	
COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1OC	169617283	RQTMGQSVONNSPC-ZLNRFVROSA-N	517.921	4.052	10	50	KICA	
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263586011	OXJANUHKTLXEAU-HXUWFJFHSA-N	533.533	4.169	10	50	KICA	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101117336	AUDIHLFGQUCBRC-YTFSRNRJSA-N	529.932	4.212	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	150367097	KNKIBWMKGWSLMT-LXYLXTGBSA-N	644.588	4.433	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	4131722	RXXRZUJATITGHV-RJGXRXQPSA-N	529.932	4.212	10	50	KICA	
COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c(OC)c1	18153949	ZRWHLENYRZNAOF-VABKMULXSA-N	517.921	4.052	10	50	KICA	
CCOc1cc(/C=C2/C(=O)NC(=S)N=C2O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1	2933000	XUJRHJLEXAJPGX-UHFFFAOYSA-N	506.334	4.090	10	50	KICA	
CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	16730645	IGFPBEIVNFLOGB-MRCUWXFGSA-N	516.044	4.323	10	50	KICA	
COc1cc(/C=C2/SC(=S)N(N3C(=O)c4ccccc4C3=O)C2=O)ccc1OCC(=O)Nc1ccccc1	110249142	NLDYZPIXUYLKCR-HYARGMPZSA-N	545.598	4.125	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(N3CCC(C)CC3)nc12	100851032	NOMORLUDBSNWOH-LPYMAVHISA-N	534.663	4.369	10	50	KICA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@@H](C)CC)C3=O)c3ccccc32)cc1	16805352	HRCXSJNVBTUCQO-WNIYRAMRSA-N	523.636	4.219	10	50	KICA	
COc1cc(/C=C2\C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)ccc1OCc1ccc(C(=O)O)cc1	15768096	NBNXVBFDJZFSJI-GRSHGNNSSA-N	516.462	4.208	10	50	KICA	
COCCN1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	101128051	SHIPBLPLIYDXLW-PTGBLXJZSA-N	534.707	4.310	10	50	KICA	
O=C1c2ccc3ccc4ccc5c(c4c3c2C(=O)[C@@H]2CC3=C(C[C@H]12)CS(=O)(=O)C3)C(=O)[C@H]1CC2=C(C[C@H]1C5=O)CS(=O)(=O)C2	150662182	VALWGUJQKGBIML-FATVKVNYSA-N	626.708	4.253	10	50	KICA	
CC1(C)[C@H]([N+](=O)[O-])[C@H](c2cc(Br)ccc2O)N[C@@H](c2cc(Br)ccc2O)[C@H]1[N+](=O)[O-]	239338816	LGUYRGFXQNABSG-WNRNVDISSA-N	545.184	4.325	10	50	KICA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1	1307576	UMGXXXQUGDVNNG-JHBCHSCWSA-N	514.028	4.076	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(I)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	150390781	GUEIDDACJSQGPT-WLJFKGHSSA-N	729.378	4.082	10	50	KICA	
COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc(OC)c1OC	2950638	XRXJJQVVKJZHGL-LICLKQGHSA-N	501.611	4.162	10	50	KICA	
O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O	1620005	RNHPOMNXMXIYIN-UHFFFAOYSA-N	548.463	4.477	10	50	KICA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)cc1	100366466	IJOBVPOSOHDULB-FKBYEOEOSA-N	516.347	4.453	10	50	KICA	
COc1ccc(CCOc2ccc([C@@H](CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)cc2)cc1	217604325	GYEBNWWGBNXYHW-HHHXNRCGSA-N	595.652	4.322	10	50	KICA	biogenic
CN(CCCNCc1cc(I)cc(I)c1O)Cc1ccccc1	242164677	WWXXSOLMKLTBFZ-UHFFFAOYSA-N	536.195	4.213	10	50	KICA	
O=C1[C@@H]2[C@@H](c3cccc(Br)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(F)cc1	727140	NBXPXDCZYDEKLP-PCCBWWKXSA-N	520.310	4.283	10	50	KICA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1	100754057	VMQHYGYWHNLFQA-MODMUFLJSA-N	547.580	4.441	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2911165	WRBBMWLXAJSUSW-SJJVXOANSA-N	558.616	4.033	10	50	KICA	
Cc1ccc(CN2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1	245263896	BLAATVRAIPYQGN-ZRBLBEILSA-N	530.374	4.448	10	50	KICA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)cc1	100790508	GJSYIEMHLIMXGQ-FCQUAONHSA-N	547.614	4.213	10	50	KICA	
COc1nccnc1NS(=O)(=O)c1ccc(N/C=C2/C(=O)N(c3ccc(Br)cc3C)N=C2C)cc1	214019473	MGHBLGNCYWJMOX-CPNJWEJPSA-N	557.430	4.075	10	50	KICA	
COc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1	101124099	SAALXIDWVMYEHA-BHDDXSALSA-N	532.346	4.153	10	50	KICA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c3ccccc32)cc1C	16730676	JFINEXHVERCSDU-KYAFNBKBSA-N	507.637	4.039	10	50	KICA	
Cc1cc(/C=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1-c1ccc(N2CCOCC2)c(Br)c1	150350790	BUVBOXQISWBIEO-ONUIUJJFSA-N	641.588	4.231	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1Cl	2121468	PKEDZJGPQYWAQD-VLOXRPPESA-N	560.901	4.280	10	50	KICA	
COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c(OC)c1	17821315	VLTDOEGPIAJZCF-VABKMULXSA-N	517.921	4.052	10	50	KICA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]23)cc1	18284559	OOANICOMFJQBMH-FSSWDIPSSA-N	516.347	4.453	10	50	KICA	
CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc32)SC1=S	16730684	FZFYOPQCWBMGNC-FCQUAONHSA-N	509.653	4.287	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	2992412	WSKFHMXEGDMDMD-ZEKHAJRLSA-N	527.646	4.026	10	50	KICA	
Cc1cccc(NC(=O)COc2ccc(/C=C3/C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)N=C3O)cc2)c1	16225982	PJMQMLDZMNJDEA-HYARGMPZSA-N	500.467	4.427	10	50	KICA	
CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c(C)cccn3c2=O)SC1=S	100763055	AIXCMDPHFQKVIP-YPFLROGLSA-N	577.732	4.054	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2912998	MERAPMXUISVEKJ-BIWBSIMWSA-N	572.643	4.341	10	50	KICA	
OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1	8687153	QIOHYPLXVPVHCS-UHFFFAOYSA-N	553.914	4.409	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101099871	YDZPDPIZVJQGAK-YTFSRNRJSA-N	529.932	4.212	10	50	KICA	
CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1	245311329	NNNJDCFIWIEAGO-ZRBLBEILSA-N	501.922	4.434	10	50	KICA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]23)cc1	100497423	OOANICOMFJQBMH-FKBYEOEOSA-N	516.347	4.453	10	50	KICA	
COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C3/SC(=S)N(Cc4ccco4)C3=O)CC2)cc1	101128790	NTQMJTTULTXVHI-JJIBRWJFSA-N	573.700	4.333	10	50	KICA	
O=C1N[C@H](c2cc(Br)cc(Br)c2O)[C@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1	229542557	MHILTQZWXCCEAM-HFAKWTLXSA-N	544.143	4.083	10	50	KICA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1OC	101481136	VOPNBHWRSUPTKS-YTFSRNRJSA-N	517.921	4.052	10	50	KICA	
O=C([C@@H]1C[C@H](NCc2ccccc2O)CN1C1Cc2ccccc2C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	102675931	STRWFFRWRSMDDT-WNJJXGMVSA-N	564.652	4.460	10	50	KICA	
OCCN(CCO)c1ccc(C(c2ccccc2Cl)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1	8687154	VLCFEOVOOOOSGK-UHFFFAOYSA-N	553.914	4.409	10	50	KICA	
O=C(O)CCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	28863697	BEXMTSMKZLWVEP-HNENSFHCSA-N	517.426	4.432	10	50	KICA	
COc1ccc(CCN2C(=O)/C(=C/c3c(NCCCn4ccnc4)nc4c(C)cccn4c3=O)SC2=S)cc1	100840449	QCPYENZVMNQEOA-QJOMJCCJSA-N	560.705	4.154	10	50	KICA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1	2908281	VDLPJLHEBCLWGU-UDWIEESQSA-N	522.966	4.457	10	50	KICA	
CC(C)(C)C(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	100073307	ZRIINKFKQWXADE-UYTYNIKBSA-N	541.642	4.485	10	50	KICA	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101481573	ZXKQSSRDDTXAQP-YTFSRNRJSA-N	546.373	4.148	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccccc1Cl	2121464	PKEDZJGPQYWAQD-WLJFKGHSSA-N	560.901	4.280	10	50	KICA	
COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1OC	18181562	VOPNBHWRSUPTKS-VABKMULXSA-N	517.921	4.052	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1ccc(OCC)cc1	111494208	NQTRVUSUQVIUMS-CMISJSSVSA-N	549.693	4.052	10	50	KICA	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	6456960	ALGMYQCLSIXBDQ-WOJGMQOQSA-N	525.340	4.376	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2992394	CTKPUFPLWSOYBG-OXWVMCNISA-N	585.682	4.301	10	50	KICA	
O=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1nc(-c2ccc(Br)cc2)cs1	22575684	YPJFYNGLGKXNPR-UHFFFAOYSA-N	542.455	4.162	10	50	KICA	biogenic
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	33355423	RTMYWHSLMJGXTJ-YBEGLDIGSA-N	534.693	4.364	10	50	KICA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c3ccccc32)cc1C	16730679	JFINEXHVERCSDU-LINNUKDLSA-N	507.637	4.039	10	50	KICA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc(I)c1OC	2961042	BPCIXNCQWCUHJO-WUXMJOGZSA-N	586.766	4.036	10	50	KICA	
COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc(OC)c1OC	245257419	ZLPQRBQMERLBOB-DTHMXLAUSA-N	583.663	4.120	10	50	KICA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)SC1=S)Nc1ccc(C(=O)O)cc1	150496920	ZGBBQZRXTIMBOT-QURGRASLSA-N	672.788	4.153	10	50	KICA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc21	100892999	UWJXMQBBKJBXKV-DNZUHHBVSA-N	543.530	4.135	10	50	KICA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	169712766	XRGPWTFBQSRQLZ-ZQAYVECASA-N	566.246	4.237	10	50	KICA	
Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c3cc(Br)ccc32)cc1	29747841	IPJVNJFCVNMXDO-DVSFIDLUSA-N	563.520	4.063	10	50	KICA	
COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1	1202741	LTIVRYYXKABWIP-PGMHBOJBSA-N	522.652	4.113	10	50	KICA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(OC)c1	101654874	ZRWHLENYRZNAOF-YTFSRNRJSA-N	517.921	4.052	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3C[C@H](C)O[C@@H](C)C3)nc12	8915486	FGEHNEFXVJIBEO-TVPJCHETSA-N	506.653	4.018	10	50	KICA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c3ccccc32)cc1	150400634	WDPJDCOOYWBJHB-SGEDCAFJSA-N	653.742	4.422	10	50	KICA	
CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2\Sc3ccc(Cl)cc3N2C)c(=O)n1-c1ccccc1	98023315	WEDVRCZCEAPMGZ-LQJPZNDESA-N	603.125	4.367	10	50	KICA	
O=C1[C@@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(F)c([N+](=O)[O-])c1	100635157	YFYHYKXNBBWWIL-ACRUOGEOSA-N	520.856	4.082	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	1814937	FFHXXSJYQYBMJD-FOOJEKODSA-N	510.059	4.298	10	50	KICA	
COc1cc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OCCc1ccc2c(c1)CCO2	217914720	NVBVNAMBMFCALP-SANMLTNESA-N	637.689	4.257	10	50	KICA	biogenic
Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]21	226950651	FAFWLOVVHCVDRI-VSKRKVRLSA-N	516.347	4.453	10	50	KICA	
Cc1ccc(CN2C(=O)/C(=C/c3c(NC[C@@H]4CCCO4)nc4c(C)cccn4c3=O)SC2=S)cc1	16713832	BLGZTWKUUDTCNE-IAFWPLRWSA-N	506.653	4.304	10	50	KICA	
Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C	22015557	YSTVFDAKLDMYCR-NDEPHWFRSA-N	508.622	4.476	10	50	KICA	biogenic,in-vitro
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(C)C)C3=O)c3ccccc32)cc1	1875198	RBKIIIDNRUQIRD-DQRAZIAOSA-N	523.636	4.076	10	50	KICA	
COc1ccc2c3c(n(NC(=O)c4c[nH]c5c(Cl)cccc5c4=O)c(=O)c2c1OC)-c1ccccc1C3=O	824764634	VDZYUUAAKRBIAJ-UHFFFAOYSA-N	527.920	4.109	10	50	KICA	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(I)c3)C(=O)c3ccccc3C2=O)cc1	248132341	XQGYDRQSSLEJSU-BDTNDASRSA-N	563.347	4.295	10	50	KICA	
COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2cccc(C)c2)C(=O)c2ccccc2C1=O	239173934	OYLSGWYWXMSVDU-ZRBLBEILSA-N	501.922	4.352	10	50	KICA	
COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	239412596	SYMMNTVNUXJENJ-BDTNDASRSA-N	532.346	4.153	10	50	KICA	
COC(=O)C[C@@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1cc2ccccc2n(CC(C)C)c1=O	253415066	ZMXRDIFJVOHCHO-HHHXNRCGSA-N	601.700	4.342	10	50	KICA	biogenic
CN1C(=O)[C@]2(c3cc(Cl)ccc31)N(C)C[C@@H](c1ccncc1)[C@]21SC(=S)N(Cc2ccco2)C1=O	245246398	KNKLRZQWCBEUQY-PNTFMKQHSA-N	525.055	4.028	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2914965	ZXOHHZASOHCEAU-CVXGXVHTSA-N	553.684	4.443	10	50	KICA	
COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3C)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	16275896	IFKWKGQLVLTMRK-UHFFFAOYSA-N	528.074	4.197	10	50	KICA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(F)c([N+](=O)[O-])c1	29747489	YFYHYKXNBBWWIL-PCCBWWKXSA-N	520.856	4.082	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100414288	RXXRZUJATITGHV-VABKMULXSA-N	529.932	4.212	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	100527123	DJZIJRVYZZFKCH-GTWFGUSFSA-N	558.616	4.033	10	50	KICA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)cc1	1888350	MAQATKBJPCBNMC-DQRAZIAOSA-N	505.577	4.045	10	50	KICA	
COc1ccc(CNc2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1	2390566	AZTDEZNQFFNFMC-VFAFIFLJSA-N	522.652	4.004	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(N3CCCCC3)nc12	33341282	MHJGNGCZZCLYOG-FYJGNVAPSA-N	520.636	4.123	10	50	KICA	
COc1cccc(N2C(=O)[C@@H]3[C@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	100459870	SAALXIDWVMYEHA-FKBYEOEOSA-N	532.346	4.153	10	50	KICA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21)NCCc1ccccc1	100893109	YXTZCHJIVATNHA-QPLCGJKRSA-N	527.671	4.206	10	50	KICA	
O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Br)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O	169680811	KSAZRMOMQDSNSF-HBMCJLEFSA-N	502.320	4.144	10	50	KICA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1	169703401	IJOBVPOSOHDULB-VSKRKVRLSA-N	516.347	4.453	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccccc1Cl	9335096	XHABTAMXOKYICI-KZVLXBEFSA-N	510.059	4.298	10	50	KICA	
COc1ccccc1OCCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21	1772501202	SLRFVWDOGQAHJL-SSEXGKCCSA-N	524.621	4.382	10	50	KICA	
CC(C)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)SC1=S	100738303	OMAXJMWQSJLLQC-LFVJCYFKSA-N	568.746	4.417	10	50	KICA	
O=C(Nc1cccc2nsnc12)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc12	12375027	CURJLGVKTPEVQV-UHFFFAOYSA-N	502.990	4.403	10	50	KICA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(OC)c1	101481886	VLTDOEGPIAJZCF-YTFSRNRJSA-N	517.921	4.052	10	50	KICA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)cc1	12615027	YLKSVYSYYIFRGX-VHXPQNKSSA-N	515.616	4.452	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3Br)C(=O)c3ccccc3C2=O)cc1	239259336	ZASFDPRXZLMBFX-ZRBLBEILSA-N	574.383	4.321	10	50	KICA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2764994	GHFXXMMRISHFJL-JLHDDXNDSA-N	583.710	4.370	10	50	KICA	
Cc1nc(/N=N\c2ccc(N([IH2]=O)[IH2]=O)cc2C(=O)O)sc1C	409415885	OSHYZSMFFSBJFE-MSUUIHNZSA-N	564.143	4.072	10	50	KICA	
O=C1[C@H]2[C@H](C(=O)N1c1cccc(F)c1)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	100497492	DPRQIIZNCASZHQ-HBMCJLEFSA-N	520.310	4.283	10	50	KICA	
COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)N(C)c4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC	227072360	OZJVRWZLISMEPM-XNZIZSAOSA-N	567.664	4.136	10	50	KICA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)o1	2935681	HVVBVUJITAXNHW-GZTJUZNOSA-N	528.340	4.457	10	50	KICA	
Cc1c(NC(=O)CCN2C(=O)/C(=C\c3ccc(Br)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C	100271233	AAIGOHWGQFBNRM-XMHGGMMESA-N	557.495	4.477	10	50	KICA	
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	643138	XMAYWYJOQHXEEK-OZXSUGGESA-N	531.440	4.206	10	50	KICA	biogenic,fda
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Cl)c3)C(=O)c3ccccc3C2=O)cc1	239009532	AUDIHLFGQUCBRC-ZRBLBEILSA-N	529.932	4.212	10	50	KICA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1	100871333	SAGWUEOAJFGARX-VHXPQNKSSA-N	581.672	4.065	10	50	KICA	
CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	643153	XMAYWYJOQHXEEK-ZEQKJWHPSA-N	531.440	4.206	10	50	KICA	biogenic,fda
O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(NC(=O)c2ccc(Br)cc2)C1=O	2071270	OTEAFYWSFHZNDM-YPKPFQOOSA-N	539.230	4.080	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2301034	YCIXZTDVQLEWRV-CMISJSSVSA-N	527.646	4.026	10	50	KICA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)c3ccc(OC)cc32)S1	150387041	USXJNPKETLAFOP-HZPDHXFCSA-N	630.766	4.072	10	50	KICA	
O=C(NN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S)c1ccncc1	1242700	JRRYHMCRVYCGJO-VXPUYCOJSA-N	506.996	4.198	10	50	KICA	
COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3C)C(=S)N=C2O)c([N+](=O)[O-])cc1OC	1203541	GDXLRKUWQDZVPB-NTUHNPAUSA-N	506.334	4.355	10	50	KICA	
COC(=O)C[C@@H](c1ccc(SC)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253400347	DWPIPFPFORZXPD-DEOSSOPVSA-N	524.639	4.093	10	50	KICA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@H](C)CC)C3=O)c3ccccc32)cc1	16805354	HRCXSJNVBTUCQO-JUUUUTHISA-N	523.636	4.219	10	50	KICA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC	100658818	NQHNPPGPKRZZEZ-RIYZIHGNSA-N	526.714	4.018	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2301036	YCIXZTDVQLEWRV-DBXPASCUSA-N	527.646	4.026	10	50	KICA	
COc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)Nc3ccccc3OC)cc1C2=O	4517642	KHPBLJAUSIVMLR-UHFFFAOYSA-N	578.624	4.081	10	50	KICA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)CC1	8817094	LRIIOQAVIXFRHU-WDUNQMNWSA-N	519.696	4.107	10	50	KICA	
COC(=O)C[C@H](c1ccc(OC(F)(F)F)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253412980	SQJIQWHEBBLANX-HSZRJFAPSA-N	562.541	4.270	10	50	KICA	
COc1ccc(CN2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	18181285	GNLLPJOVKLZKET-VABKMULXSA-N	501.922	4.039	10	50	KICA	
CN1C(=O)/C(=C2\SC(=S)N(CCCC[C@@H](C(=O)O)N3C(=O)/C(=C4/C(=O)N(C)c5ccccc54)SC3=S)C2=O)c2ccccc21	150431156	LEJRFCJLDRELSS-WQFDSCPHSA-N	664.812	4.106	10	50	KICA	
O=C(C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	217711551	APZCOSXCECTGJQ-MHZLTWQESA-N	607.663	4.249	10	50	KICA	biogenic
COc1ccc(CCOc2ccc([C@@H](CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)cc2OC)cc1	217921095	YLIALYYSJBQPRC-AREMUKBSSA-N	625.678	4.331	10	50	KICA	biogenic
Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c3cc(Br)ccc32)cc1	29747842	IPJVNJFCVNMXDO-JVMRMLDLSA-N	563.520	4.063	10	50	KICA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1Cc1ccccc1	101102003	VGHAMNDXUYCJOT-BHDDXSALSA-N	516.347	4.140	10	50	KICA	
COC(=O)c1ccc(N2C(=O)N=C(O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)cc1	16225951	OQSIVBNNWJHXAT-STZFKDTASA-N	500.463	4.257	10	50	KICA	
Cc1ccc(CNc2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1	16713736	INLOGMAYRDQIGH-UOIFGXKSSA-N	506.653	4.304	10	50	KICA	
Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]23)c1	18142534	AJNYTLBAQWGHPI-FKBYEOEOSA-N	516.347	4.453	10	50	KICA	
O=C1[C@@H]2[C@@H](c3ccc(I)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1C1CCCCC1	797209	KJYCISBNTAQCMW-PCCBWWKXSA-N	555.368	4.114	10	50	KICA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21	169697325	TVARTLGUEUGQMR-ZQAYVECASA-N	521.795	4.128	10	50	KICA	
O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	101000074	CMCQLYZXEZDGQX-BOPFTXTBSA-N	551.096	4.437	10	50	KICA	
O=P(O)(O)c1cc(Cl)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O	150344055	LMBABJNSZGKTBA-NBHCHVEOSA-N	757.372	4.488	10	50	KICA	in-vitro
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccccc1	13475755	VGHAMNDXUYCJOT-FDFHNCONSA-N	516.347	4.140	10	50	KICA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c3ccccc32)cc1	97946375	LFKZEURPENWKKS-RFBIWTDZSA-N	611.705	4.254	10	50	KICA	
COC(=O)c1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)cc1	16265143	VQCUCNLOALISFU-HYARGMPZSA-N	500.463	4.257	10	50	KICA	
O=C(C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	217711452	APZCOSXCECTGJQ-HHHXNRCGSA-N	607.663	4.249	10	50	KICA	biogenic
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253400177	DRSPVOMCBGOETN-AREMUKBSSA-N	602.640	4.418	10	50	KICA	biogenic
CCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	100642350	DSHSEFQBAQWDGO-NKFKGCMQSA-N	533.723	4.326	10	50	KICA	
COc1ccc(CN2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1	244900173	ZXKQSSRDDTXAQP-ZRBLBEILSA-N	546.373	4.148	10	50	KICA	
COc1ccc(Cl)cc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	17118316	UQUJGCNSYQQTBP-VJBWXMMDSA-N	501.922	4.352	10	50	KICA	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1	239173983	PBDLFARXVVBXFR-ZRBLBEILSA-N	559.372	4.103	10	50	KICA	
C[C@H](C(=O)Nc1cccc(C(=O)C=O)c1)n1cc(CNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(N(C)C)cc3Oc3cc(N(C)C)ccc32)nn1	299817157	HWVATEYDJCJCRT-JOCHJYFZSA-N	713.751	4.489	10	50	KICA	in-vitro
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101133419	RXXRZUJATITGHV-YTFSRNRJSA-N	529.932	4.212	10	50	KICA	
Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3I)C(=O)[C@@H]21	229929711	UIMQIIJFXZVUIJ-BDTNDASRSA-N	563.347	4.295	10	50	KICA	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)N[C@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)c1	229885048	IIVZPOSHWDJSRJ-OKUYAMHMSA-N	509.562	4.007	10	50	KICA	
COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ncc(Cc4cccc([N+](=O)[O-])c4)s3)C2=O)cc1OC	59821599	CLPGTUFEYLICCW-JAIQZWGSSA-N	556.647	4.499	10	50	KICA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)c(OC)c1	100871590	RDRPOMWDOGUAHI-IZHYLOQSSA-N	545.642	4.461	10	50	KICA	
CCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]32)cc1	169694392	IPVRXYPKVIERMQ-SMIHKQSGSA-N	510.502	4.161	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2187676	NWDPSNJBWIEXRH-CVXGXVHTSA-N	553.684	4.443	10	50	KICA	
COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(=O)N(CCc5ccc(OC)c(OC)c5)C(=O)N=C4O)[C@H]3C2)cc1	245326466	KQJZNDJCLSTEIQ-AKGWNBJDSA-N	570.646	4.112	10	50	KICA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]32)cc1	169687521	OOANICOMFJQBMH-VSKRKVRLSA-N	516.347	4.453	10	50	KICA	
Cc1ccc(CN2C(=O)/C(=C\c3c(N4C[C@H](C)O[C@H](C)C4)nc4c(C)cccn4c3=O)SC2=S)cc1	35343395	UHYAQIVTQDGDKM-YRSFKCCTSA-N	520.680	4.326	10	50	KICA	
COc1ccccc1N1CCN(C(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)CC1	253400735	FDJQAWRISZIISR-HKBQPEDESA-N	535.648	4.146	10	50	KICA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2910115	HVJDHYFGRAXMSQ-AFHVAHMMSA-N	516.450	4.171	10	50	KICA	
CCOc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	22170847	PKBIUIGGHPUNGT-YBEGLDIGSA-N	514.444	4.413	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2911553	MVRNLUQFOPVFHJ-CVXGXVHTSA-N	553.684	4.443	10	50	KICA	
O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)[C@H]3c2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1	164595515	NWZBNZUABGSPSN-FUOMFPIFSA-N	740.670	4.142	10	50	KICA	biogenic
CCOc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1	101850063	FKKUCVYRYMGKQI-ZRBLBEILSA-N	501.922	4.434	10	50	KICA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(N(C)C)cc3)c2=O)=N1	16730118	VRBCNUJAPLWPFZ-ZMIGGIFCSA-N	515.660	4.106	10	50	KICA	
CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	100148922	CSSZXXCQHPKPNV-PDGQHHTCSA-N	518.418	4.425	10	50	KICA	
COc1c(I)cc(I)cc1/C=C1/C(=O)NN(c2cccc(Cl)c2)C1=O	100464912	SVWIHVJGQHWUJQ-MLPAPPSSSA-N	580.547	4.019	10	50	KICA	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1	150338804	ZEASWHWETFMWCV-ISBUVJFSSA-N	868.709	4.176	10	50	KICA	aggregator,endogenous,in-man
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)SC1=S)Nc1cccc(O)c1	100297963	YMDBRIQTSYHVMD-QURGRASLSA-N	616.768	4.168	10	50	KICA	
Cc1c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C	100893165	RDABAWHMDHSADG-RFBIWTDZSA-N	613.696	4.380	10	50	KICA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c3ccccc32)c(C)c1	16730420	BFJFNWZQTPRUPU-ANZZGNCFSA-N	507.637	4.039	10	50	KICA	
CN1CCCc2cc(CN3C(=O)c4cccc(N5CCN(Cc6cc(F)ccc6F)CC5)c4C3=O)ccc21	15066757	WZGCFOAOOZKQDY-UHFFFAOYSA-N	516.592	4.466	10	50	KICA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	16292555	NZDZHESFRIYHSU-UHFFFAOYSA-N	514.047	4.201	10	50	KICA	
COC(=O)c1ccc(CNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)cc1	1775971412	JQHMGFKKFVXCIB-GDLZYMKVSA-N	522.605	4.281	10	50	KICA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)CC1	8817095	LRIIOQAVIXFRHU-YQPBSLOJSA-N	519.696	4.107	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(N(C)Cc3ccccc3)nc12	8872580	WXEODRUKHVYGHO-PGMHBOJBSA-N	536.679	4.486	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4ccc(C(=O)O)cc4)c4ccccc34)[C@H]21	1775972306	WQQYKHHHTVCELX-NDEPHWFRSA-N	508.578	4.193	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2915698	HMNHLAZYEXFZON-ZGOFBEGVSA-N	572.643	4.341	10	50	KICA	
COc1ccc(Cl)cc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21	101654734	UQUJGCNSYQQTBP-ZRBLBEILSA-N	501.922	4.352	10	50	KICA	
Cc1cc(=O)oc2cc3c(cc12)[C@@H](C)CC(C)(C)N3CCCC(=O)NCCOCCOCCOCCN=[N+]=[N-]	103687468	FEBSRHTZZIMYNR-NRFANRHFSA-N	543.665	4.450	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(I)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	150386525	IYGRMQSXJWKXCY-XPWALMASSA-N	621.383	4.163	10	50	KICA	
O=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cc2c(cc1Br)OCO2	2916456	OIVPQGGFIRBYKY-XCVCLJGOSA-N	500.157	4.316	10	50	KICA	
Cc1c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCCCC4)C3=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C	100872898	RAJLMLMULRGRCR-LCUIJRPUSA-N	587.727	4.374	10	50	KICA	
COc1ccc(N2CCN(C(=O)CN(c3cccc(C)c3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	16426417	LOJPQTBHMIRJMZ-UHFFFAOYSA-N	514.047	4.201	10	50	KICA	
CC[C@@H](C)N1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	34780399	PNIMWKQAUDHYEW-ACXJOVJBSA-N	519.696	4.016	10	50	KICA	
COc1ccc(OCCNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)cc1	1775972341	XNJMOXCEZIVJPY-PMERELPUSA-N	524.621	4.382	10	50	KICA	
O=C(C[C@@H](c1ccc(F)c(F)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217649166	TYDYARHPNDZOJZ-KRWDZBQOSA-N	523.488	4.236	10	50	KICA	biogenic
CN1C(=O)[C@]2(c3cc(Cl)ccc31)N(C)C[C@@H](c1cccnc1)[C@]21SC(=S)N(Cc2ccccc2)C1=O	245246418	KYNOTMXSBHKBMJ-NJTBCWBZSA-N	535.094	4.435	10	50	KICA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccc(C)cc32)S1	8432155	WLXSWVXVIZLOHL-UHFFFAOYSA-N	588.729	4.126	10	50	KICA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)c3ccc(OC)cc32)S1	150387039	USXJNPKETLAFOP-IYBDPMFKSA-N	630.766	4.072	10	50	KICA	
CC(C)CN(Cc1c(O)c(CN(CC(C)C)CC(C)C)c2occ(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O)CC(C)C	253531260	ZIRVAXSEFMJJME-GYSFYTOCSA-N	714.897	4.278	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	150439256	MVGGCDAOSMQIQZ-ORVZPOCUSA-N	644.588	4.433	10	50	KICA	
CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S	9354877	YJWATTIYRQDTNN-DQRAZIAOSA-N	523.636	4.220	10	50	KICA	
CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)C(=O)NC2=S)c1	1179101	VOPHPYLWKDKRJJ-OEAKJJBVSA-N	502.548	4.194	10	50	KICA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)cc1	18122593	IJOBVPOSOHDULB-FSSWDIPSSA-N	516.347	4.453	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2913002	MERAPMXUISVEKJ-ZGOFBEGVSA-N	572.643	4.341	10	50	KICA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC(=S)N1CCS(=O)(=O)O	19800508	VFKFCXZLDLEWAH-LDADJPATSA-N	506.030	4.282	10	50	KICA	
CCN1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3c(C)cccn3c2=O)SC1=S	101128904	JJZIOIMIAZADIH-HMMYKYKNSA-N	526.087	4.204	10	50	KICA	
Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](Cc2c[nH]c4ccccc24)(C(=O)O)N[C@H]3c2ccccc2O)c1	245325965	IIVZPOSHWDJSRJ-TUAOVVRQSA-N	509.562	4.007	10	50	KICA	
COc1cc2c(cc1OC)CN(C(=O)Cn1c3c(c4ccccc41)CCN1C(=O)c4ccccc4N(C)[C@H]31)CC2	253414512	XRWQMTAEPGNKOS-HKBQPEDESA-N	536.632	4.390	10	50	KICA	biogenic
COc1cc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	35387558	AHXRZZAMWIGREZ-PBGVMVHZSA-N	500.554	4.203	10	50	KICA	
Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2	96086150	BYSRPHRKESMCPO-LQNPQWRQSA-N	864.765	4.242	10	50	KICA	endogenous,in-man
COc1ccc([C@@H]2CN(C)[C@]3(C(=O)N(C)c4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC	245246819	OZJVRWZLISMEPM-KSCXJQRSSA-N	567.664	4.136	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1	2916655	XSQMXISSAPGRCF-GJFKPFFXSA-N	540.085	4.307	10	50	KICA	
COc1ccc(CN(CC(=O)O)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(O)c1	71788155	XDJHXXOYIQLAEM-MHZLTWQESA-N	604.656	4.453	10	50	KICA	
COc1ccc(CN2C(=O)[C@@H]3[C@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100415122	ZXKQSSRDDTXAQP-VABKMULXSA-N	546.373	4.148	10	50	KICA	
COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)c1cc2ccccc2n(CC(C)C)c1=O	263585312	HERHSYSTHQSKOZ-QFIPXVFZSA-N	546.620	4.182	10	50	KICA	biogenic
COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCCOc4ccc(C)cc4)c(OC)c3)C2=O)cc1	8842994	WRRRMQRZFSUVII-KQWNVCNZSA-N	502.523	4.136	10	50	KICA	
COc1ccc(N2CCN(C(=O)CN(c3ccccc3C)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	16448521	QMKAKJVTLJIPOH-UHFFFAOYSA-N	514.047	4.201	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	3001869	OZTWVXHGXZBYNC-BIWBSIMWSA-N	572.643	4.341	10	50	KICA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(F)c([N+](=O)[O-])c1	101858545	YFYHYKXNBBWWIL-PWRODBHTSA-N	520.856	4.082	10	50	KICA	
O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217681260	BEKMYAZJJVWGMA-NRFANRHFSA-N	541.556	4.385	10	50	KICA	biogenic
Cc1c(N2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C	1822189	IJUGZXLKEXZNSE-LCUIJRPUSA-N	581.679	4.246	10	50	KICA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1)C1(O[C@H]2c2cccc(Br)c2)C(=O)c2ccccc2C1=O	100529012	NBXPXDCZYDEKLP-HBMCJLEFSA-N	520.310	4.283	10	50	KICA	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1	100229253	BRLJVBDSQLYYDT-KQWNVCNZSA-N	547.520	4.126	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccc(SC)cc1	2997153	PKZDSAMTANCQMU-GTWFGUSFSA-N	551.734	4.375	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	2182141	MEURJESJDSNBBE-UPWSPCOFSA-N	575.662	4.362	10	50	KICA	
COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC	217667039	BCSXQFCGLJZPIU-FNLHRSDSSA-N	553.637	4.112	10	50	KICA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3ccc(F)cc3F)C[C@H]2C(=O)NCc2cccnc2)cc1	32561726	AAHBNSBDHGEXGB-LSYYVWMOSA-N	507.629	4.255	10	50	KICA	
C[C@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)C1	39729243	BHUFZMNJPDMBMP-GKXUUXLPSA-N	520.636	4.061	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4ccc(N5CCCCS5(=O)=O)cc4)c4ccccc34)[C@H]21	888090464	ATOFXGSCMRDDRV-PMERELPUSA-N	569.687	4.357	10	50	KICA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccccc32)S1	8395890	PDRAORRFALZZMB-UHFFFAOYSA-N	594.692	4.184	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	3001871	OZTWVXHGXZBYNC-ZGOFBEGVSA-N	572.643	4.341	10	50	KICA	
Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c1	138129932	CEAJVYIEGZCGCK-BDTNDASRSA-N	516.347	4.453	10	50	KICA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(N(C)C)cc3)c2=O)=N1	16730116	VRBCNUJAPLWPFZ-OWXSRONMSA-N	515.660	4.106	10	50	KICA	
O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O	299888487	LMBABJNSZGKTBA-UHFFFAOYSA-N	757.372	4.488	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c4ccccc34)[C@H]21	1775971981	QMTQBSUFBVLOGX-JVAKCPTJSA-N	514.626	4.186	10	50	KICA	
CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br	103704629	DJWJJTVHZRWGMS-OVCLIPMQSA-N	521.751	4.019	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	100533467	PBAJXZHZGLGZMY-UNDLXJOSSA-N	628.707	4.360	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12	101123927	RNTRZOCDTPMLCY-OQKWZONESA-N	548.690	4.138	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccccc1Cl	2917745	ZWFIUYGMIWRXJG-LWUPDDLQSA-N	540.085	4.307	10	50	KICA	
Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	137853347	JIPHVOKKOBXSDY-BDTNDASRSA-N	516.347	4.453	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2992392	CTKPUFPLWSOYBG-FHMSYZJOSA-N	585.682	4.301	10	50	KICA	
CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	16730638	GASKYVBVVXBWEN-ZCXUNETKSA-N	502.415	4.026	10	50	KICA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)NCCc1ccccc1	100872207	VNAMEFXPTNPYFM-IZHYLOQSSA-N	531.634	4.303	10	50	KICA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1OC	11995042	NCZGQNSUPDHDLJ-SRZZPIQSSA-N	516.685	4.389	10	50	KICA	
COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(C)cc2)C(=O)c2ccccc2C1=O	238997455	AHBRPXHEGVOOHM-ZRBLBEILSA-N	501.922	4.352	10	50	KICA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450913	GHFXXMMRISHFJL-PYCBVSLESA-N	583.710	4.370	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100524537	AUDIHLFGQUCBRC-VABKMULXSA-N	529.932	4.212	10	50	KICA	
COc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(CCOc4ccccc4OC)c4ccccc34)C2=O)cc1	6405215	GIXDYHUPLMATHW-QJOMJCCJSA-N	511.534	4.404	10	50	KICA	
Cc1ccc(CN2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(I)cc3)C(=O)c3ccccc3C2=O)cc1	239403027	RKMGYIRQIVYSRR-ZRBLBEILSA-N	577.374	4.290	10	50	KICA	
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12	253383386	LJXNRCKOTYLNFS-OSSDZZHWSA-N	509.518	4.166	10	50	KICA	
CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)NCCOCCOCCOCCN=[N+]=[N-])C(C)(C)C[C@@H]3C	103687480	RSOCGOAHHWBJFE-NRFANRHFSA-N	601.701	4.318	10	50	KICA	
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414102	NZWQMSJHEHXWRX-HXUWFJFHSA-N	533.533	4.169	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c4ccccc34)[C@@H]21	1775942475	QMTQBSUFBVLOGX-NCXSOUSFSA-N	514.626	4.186	10	50	KICA	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	239173982	PBDLFARXVVBXFR-YTFSRNRJSA-N	559.372	4.103	10	50	KICA	
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](C(=O)c2cc(OC)c(OC)c(OC)c2)[C@@]12C(=O)Nc1ccccc12	253383695	MHZHCDFGVJPVLG-PJGOFDOSSA-N	554.599	4.283	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100364796	YDZPDPIZVJQGAK-RJGXRXQPSA-N	529.932	4.212	10	50	KICA	
Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4ccccn4c3=O)SC2=S)cc1	101128578	ODBIDOAZIVVCSN-WPWMEQJKSA-N	611.749	4.455	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2915695	HMNHLAZYEXFZON-BIWBSIMWSA-N	572.643	4.341	10	50	KICA	
O=C1c2ccc3ccc4ccc5c(c4c3c2C(=O)[C@@H]2CC3=C(C[C@H]12)CS(=O)(=O)C3)C(=O)[C@@H]1CC2=C(C[C@@H]1C5=O)CS(=O)(=O)C2	150662176	VALWGUJQKGBIML-QEGGNFSNSA-N	626.708	4.253	10	50	KICA	
CCCCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C)o2)c1	15724001	VETBLRKZHCOUNK-KQWNVCNZSA-N	507.568	4.357	10	50	KICA	
COCCN1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	101130659	WBEVSUHRTHLCJA-HAVVHWLPSA-N	534.707	4.310	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Br)c3)C(=O)c3ccccc3C2=O)cc1	239121152	JJYYJGBNPPQFRO-ZRBLBEILSA-N	574.383	4.321	10	50	KICA	
Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c1	222207024	CEAJVYIEGZCGCK-VSKRKVRLSA-N	516.347	4.453	10	50	KICA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21)NCCc1ccccc1	16731954	ZPZYOMWANSKFEG-IZHYLOQSSA-N	513.644	4.164	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2916713	OGEREXVSSSQKNZ-VLOXRPPESA-N	560.901	4.280	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	2992414	WSKFHMXEGDMDMD-VEOZPNHKSA-N	527.646	4.026	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2910119	HVJDHYFGRAXMSQ-ZRELAVNMSA-N	516.450	4.171	10	50	KICA	
COc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)cc1	8769540	OTPNJEIYSANAED-FYJGNVAPSA-N	502.479	4.488	10	50	KICA	
Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]32)c1	101481153	AJNYTLBAQWGHPI-BDTNDASRSA-N	516.347	4.453	10	50	KICA	
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2cc(OC)c(OC)c(OC)c2)[C@@]12C(=O)Nc1ccccc12	253383696	MHZHCDFGVJPVLG-REKFDVGBSA-N	554.599	4.283	10	50	KICA	
Cc1cccc(NC(=O)COc2ccccc2/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)c1	16226003	MZQFDZLHWZNDRX-KGENOOAVSA-N	500.467	4.427	10	50	KICA	
C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2cc(Br)ccc21	150350751	HLGPSUIZBXRITH-YIRYVTQCSA-N	641.588	4.343	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N[C@@H](c4ccccc4)c4nccn4C)c4ccccc34)[C@@H]21	888090611	KRJILPHXLIYUAM-QCENPCRXSA-N	530.632	4.428	10	50	KICA	
COc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)c(OCCOc4ccccc4)c(OC)c3)C2=O)cc1	6645201	KXACPVRKLNSYIH-STZFKDTASA-N	522.941	4.481	10	50	KICA	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	13571049	NFYWHEDSBOIGHM-WOJGMQOQSA-N	509.272	4.211	10	50	KICA	
COCCCN1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	101130544	VBUHKZBQJGODPV-FCDQGJHFSA-N	534.707	4.391	10	50	KICA	
C[C@@H](C(=O)Nc1cccc(C(=O)C=O)c1)n1cc(CNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(N(C)C)cc3Oc3cc(N(C)C)ccc32)nn1	299817158	HWVATEYDJCJCRT-QFIPXVFZSA-N	713.751	4.489	10	50	KICA	in-vitro
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC[C@H]4CCCN5CCCC[C@@H]45)c4ccccc34)[C@@H]21	888105103	XHNZPTMSSIMBBX-WKJRGHSNSA-N	511.670	4.169	10	50	KICA	
COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3\SC(=S)N(Cc4ccco4)C3=O)CC2)cc1	6303979	ZHOZPBWGQBLACM-QJOMJCCJSA-N	559.673	4.024	10	50	KICA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3Br)C(=O)c3ccccc3C2=O)cc1	239165171	NPKNPXIUMNKCIR-BDTNDASRSA-N	532.346	4.153	10	50	KICA	
COc1ccc(CN2C(=O)/C(=C/c3c(NCc4ccco4)nc4ccccn4c3=O)SC2=S)cc1	1099087	RALQVMBVBTYDIU-MOSHPQCFSA-N	504.593	4.310	10	50	KICA	
COC(=O)C[C@H](c1ccc(SC)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253400351	DWPIPFPFORZXPD-XMMPIXPASA-N	524.639	4.093	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4nnc([C@H]5CCCO5)s4)c4ccccc34)[C@@H]21	888090631	LOYLZCYNRKQYDV-PXDATVDWSA-N	514.611	4.130	10	50	KICA	
COC(=O)C[C@@H](c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O)c1cc2ccccc2n(CC(C)C)c1=O	409413787	ISHCGXZTIYZYCS-JOCHJYFZSA-N	546.620	4.182	10	50	KICA	
CCOc1ccccc1N(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccc(SC)cc1	59630819	LGHQNLFKFAWSFB-UHFFFAOYSA-N	555.722	4.360	10	50	KICA	
COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2cccs2)[C@]12SC(=S)N(Cc1ccco1)C2=O	245246187	JSFJINBXYPDTFB-PISWEHOVSA-N	525.677	4.050	10	50	KICA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1	2364012	OVLGWYCLMFOZST-YRXLECQKSA-N	525.677	4.326	10	50	KICA	
CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12	217667690	DEGMUQLPHYVTCX-WVQWTBLQSA-N	538.582	4.003	10	50	KICA	
COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccc(N(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)sc(C)c1C	229968047	RYPUVJTXNMPBRA-YTFSRNRJSA-N	505.596	4.269	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12	100884285	YVBZPFQCXUDVHQ-XQNSMLJCSA-N	533.723	4.182	10	50	KICA	
COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OCc1nccn1C	217834189	LYDWVWKNPUIXJB-MRXNPFEDSA-N	572.526	4.045	10	50	KICA	biogenic
O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	6456855	RNAYAIWOKPHXQW-VCHYOVAHSA-N	525.340	4.376	10	50	KICA	
CCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	20842014	CIZLRXZDWUCSOD-PYCFMQQDSA-N	519.696	4.018	10	50	KICA	
Cc1c(NC(=O)CCCN2CS/C(=C3/SC(=S)N(CCCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)C2=O)c(=O)n(-c2ccccc2)n1C	150594979	BKFGMUVKIWFLOD-NVQSTNCTSA-N	774.951	4.025	10	50	KICA	
CC(C)CN(Cc1c(O)c(CN(CC(C)C)CC(C)C)c2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O)CC(C)C	253531261	ZIRVAXSEFMJJME-YTUVYBEXSA-N	714.897	4.278	10	50	KICA	
COC(=O)C[C@H](c1ccc(-c2ccccc2C(=O)O)o1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413715	GJEBEWIYNJTJHT-HXUWFJFHSA-N	533.533	4.169	10	50	KICA	
O=C(C[C@H](c1ccc(F)c(F)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217649083	TYDYARHPNDZOJZ-QGZVFWFLSA-N	523.488	4.236	10	50	KICA	biogenic
O=C(CN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21)NCc1ccccc1	16732293	ZXHYIOCIOHWRJZ-IZHYLOQSSA-N	513.644	4.164	10	50	KICA	
COc1ccc(CCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)cc1OC	253394655	AEZNMBKFODEFHH-PMERELPUSA-N	524.621	4.164	10	50	KICA	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	8435092	AUDIHLFGQUCBRC-RJGXRXQPSA-N	529.932	4.212	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2916710	OGEREXVSSSQKNZ-WLJFKGHSSA-N	560.901	4.280	10	50	KICA	
CN1C(=O)[C@]2(c3cc(Cl)ccc31)N(C)C[C@@H](c1cccnc1)[C@]21SC(=S)N(Cc2ccco2)C1=O	245246424	LEIKQNQFTZYFCU-PNTFMKQHSA-N	525.055	4.028	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4ccc(C(=O)O)cc4)c4ccccc34)[C@@H]21	1775942514	WQQYKHHHTVCELX-MUUNZHRXSA-N	508.578	4.193	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)c(=O)n2[C@H]1c1ccccc1	2997396	NWGRYSIRFIJAJY-SJJVXOANSA-N	542.617	4.114	10	50	KICA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Br)c3)C(=O)c3ccccc3C2=O)cc1	239222139	UKTNVCORPVFHQM-BDTNDASRSA-N	532.346	4.153	10	50	KICA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21)Nc1cccc(Cl)c1	1306025	GCFXKRLHSVEAIU-MODMUFLJSA-N	514.028	4.076	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2914961	ZXOHHZASOHCEAU-ZIRCPPMYSA-N	553.684	4.443	10	50	KICA	
O=C1/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	100762224	MCKVUEBFXRSXNV-RAGBYUADSA-N	568.124	4.055	10	50	KICA	
COc1ccc(CN2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1	239306198	GNLLPJOVKLZKET-ZRBLBEILSA-N	501.922	4.039	10	50	KICA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c(OC)c1	239425917	VLTDOEGPIAJZCF-ZRBLBEILSA-N	517.921	4.052	10	50	KICA	
COc1ccc(N2CCN(C(=O)CCCNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)cc1	150653018	LGTPUXVLDWDXDA-LJAQVGFWSA-N	644.769	4.413	10	50	KICA	biogenic
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c2c(O)c(=O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc12)c1cc(O)c(O)c(O)c1	150338647	ZEASWHWETFMWCV-VRCJZDCUSA-N	868.709	4.176	10	50	KICA	aggregator,endogenous,in-man
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450933	WMRNNAWHIINULY-XSZPGNIMSA-N	534.037	4.388	10	50	KICA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)NCCc4ccccc4)c4ccccc43)SC2=S)cc1	100872203	SIBHHOZYGUZMNP-RQZHXJHFSA-N	557.697	4.215	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2915723	JUNHKXWZWRSOPJ-RISWYLRJSA-N	592.073	4.476	10	50	KICA	
CC(C)COc1ccc(/C=C2\SC(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)=NC2=O)cc1	390834856	ISEPKDXLJPTPDB-JCMHNJIXSA-N	520.076	4.352	10	50	KICA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccco2)CN(C)[C@]32C(=O)N(C)c3ccc(F)cc32)cc1	245246064	GYDZPKJRCCKGEO-MHBGZZOHSA-N	537.638	4.128	10	50	KICA	
O=C(COc1ccc(-c2cccnc2N2CCOCC2)cc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	1875387535	MJSDGEJJDMYHCI-UHFFFAOYSA-N	519.557	4.378	10	50	KICA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1	100239473	OVLGWYCLMFOZST-ISXGRJCASA-N	525.677	4.326	10	50	KICA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1OC	18181559	VOPNBHWRSUPTKS-RJGXRXQPSA-N	517.921	4.052	10	50	KICA	
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	3873936	BLSQLHNBWJLIBQ-OZXSUGGESA-N	532.472	4.463	10	50	KICA	biogenic,fda
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8450898	JMOKXCWZFNHIDF-ZMIGGIFCSA-N	562.095	4.012	10	50	KICA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1OC	2288408	ZZBLOPGMEDFJCK-ZCXUNETKSA-N	505.415	4.233	10	50	KICA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21	245237172	XRGPWTFBQSRQLZ-KCESLBEFSA-N	566.246	4.237	10	50	KICA	
CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OC(=O)c1ccccc1I	22064870	DETHGPNTWOTHKS-YBEGLDIGSA-N	511.362	4.398	10	50	KICA	
O=S(=O)(O)c1cc(O)c2c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(O)c6c5O)c4c3O)cc(S(=O)(=O)O)cc2c1	169713598	GXXWRHRRUAJSPK-FMWAKIAMSA-N	980.898	4.280	10	50	KICA	
CN1C(=O)[C@]2(c3cc(Cl)ccc31)N(C)C[C@@H](c1ccccn1)[C@]21SC(=S)N(Cc2ccccc2)C1=O	245247928	ZBUYIQUXICGXFL-SQMFLSJESA-N	535.094	4.435	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4nnc([C@@H]5CCCO5)s4)c4ccccc34)[C@@H]21	888090632	LOYLZCYNRKQYDV-SQJMNOBHSA-N	514.611	4.130	10	50	KICA	
Cc1ccc2nc(NC3CC(C)(C)NC(C)(C)C3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1	96022160	GIFWCKIBRKXJAS-ISRVBRPNSA-N	541.743	4.104	10	50	KICA	
CCOc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1	169618078	FKKUCVYRYMGKQI-ZLNRFVROSA-N	501.922	4.434	10	50	KICA	
O=C1/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1	100761585	NGVUCESTWAJUNX-QLYXXIJNSA-N	567.740	4.461	10	50	KICA	
CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	239203498	SMCXJBKSVYHVDA-ZRBLBEILSA-N	501.922	4.434	10	50	KICA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21	248199044	TVARTLGUEUGQMR-XWQURZDVSA-N	521.795	4.128	10	50	KICA	
CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S	16731553	IWWGSEKYNAGZSF-LNVKXUELSA-N	509.653	4.287	10	50	KICA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4ncoc4CNC(=O)[C@H]4CCc5nnc(-c6cccc(C)c6)n5C4)nn3)c2)n1	2325831513	JERPTAIOVRLENV-DEOSSOPVSA-N	645.728	4.302	10	50	KICA	
COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1	3620738	UVQVDXPGNXLBLM-UHFFFAOYSA-N	505.614	4.475	10	50	KICA	
COC(=O)c1ccc(CNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)cc1	1775971416	JQHMGFKKFVXCIB-LJAQVGFWSA-N	522.605	4.281	10	50	KICA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4I)C(=O)[C@H]32)cc1	169617442	PGYGLHBMMKFPSD-VSKRKVRLSA-N	563.347	4.295	10	50	KICA	
COc1ccc(/C=C2\SC(N3CCN(C(=O)CCN4C(=O)/C(=C\c5cccs5)SC4=S)CC3)=NC2=O)cc1	100625415	UCEUHPSCNWAADK-MEDLQYOTSA-N	584.770	4.163	10	50	KICA	
COc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c1	169617640	DXGIDUPULYCHNC-VSKRKVRLSA-N	532.346	4.153	10	50	KICA	
COC(=O)C[C@H](c1ccc(F)c(Cl)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253401906	FXPBYCYQVIODJI-OAQYLSRUSA-N	530.980	4.164	10	50	KICA	
COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)N(CCc5ccc(OC)c(OC)c5)C(=O)N=C4O)[C@H]3C2)cc1	245326467	KQJZNDJCLSTEIQ-NSJVFKKDSA-N	570.646	4.112	10	50	KICA	
CCOc1cc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1OC(=O)/C=C/c1ccc(OC)cc1	100836542	BSFNKMDLAOQRDI-PDPKLRLDSA-N	559.687	4.101	10	50	KICA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccccc4)C3=O)c3ccccc32)cc1	100785326	FZNUQXVDFSVASH-IZHYLOQSSA-N	529.643	4.495	10	50	KICA	
O=C1[C@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	100414522	LFOATGZJQMODDA-HBMCJLEFSA-N	547.317	4.052	10	50	KICA	
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c2c(=O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc12)c1cc(O)c(O)c(O)c1	150360361	ZEASWHWETFMWCV-ZUDQKBNHSA-N	868.709	4.176	10	50	KICA	aggregator,endogenous,in-man
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCN(c5ccccc5)CC4)c4ccccc34)[C@H]21	253405810	INCUVTALXNWONS-PMERELPUSA-N	505.622	4.137	10	50	KICA	biogenic
CCCCCCN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc21	100892997	UWJXMQBBKJBXKV-MGPWXQLLSA-N	543.530	4.135	10	50	KICA	
Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)c1	95498611	CEAJVYIEGZCGCK-FSSWDIPSSA-N	516.347	4.453	10	50	KICA	
Cc1c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C	100872225	GVJWMSIGHCXBEZ-RFBIWTDZSA-N	595.706	4.241	10	50	KICA	
O=C1[C@@H]2[C@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	100414526	LFOATGZJQMODDA-ACRUOGEOSA-N	547.317	4.052	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3Cl)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	6168021	CEODONKIHTUHBV-OOIVEFLKSA-N	516.450	4.171	10	50	KICA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)cc1C	16700065	CSUCVTGLYRAXTK-JLPGSUDCSA-N	515.639	4.414	10	50	KICA	
CCOC(=O)C[C@@H](NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)c1ccccc1Cl	12413278	ZKEKFAKMZQLTFZ-HXUWFJFHSA-N	506.898	4.448	10	50	KICA	
Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C2=O)[C@](Cc2c[nH]c4ccccc24)(C(=O)O)N[C@H]3c2ccccc2O)c1	245325967	IIVZPOSHWDJSRJ-YRIIQKNPSA-N	509.562	4.007	10	50	KICA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)c(C)c1	16700767	BRXGOSBDYIVNLX-JLPGSUDCSA-N	515.639	4.414	10	50	KICA	
CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S	16730954	VHEKFFRSIAATBI-FCQUAONHSA-N	509.653	4.287	10	50	KICA	
COc1cc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)ccc1OCC(=O)NCc1ccccc1	13915492	YVXMPIYISKFAQG-UCQKPKSFSA-N	500.511	4.105	10	50	KICA	
COCCN1C(=O)/C(=C/c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	16713667	IMODZHYZOCCEGM-PYCFMQQDSA-N	520.680	4.001	10	50	KICA	
O=C1[C@@H]2[C@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc(F)c1	100497494	DPRQIIZNCASZHQ-ACRUOGEOSA-N	520.310	4.283	10	50	KICA	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1	245312551	VUAMWUGAEXTRGG-BDTNDASRSA-N	516.347	4.453	10	50	KICA	
COC(=O)c1ccccc1-c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)o1	15768997	SXFNRSQECIDKKC-PDGQHHTCSA-N	509.312	4.471	10	50	KICA	
CC[C@@H](C)N1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	100884392	MHGNPHYTXKDBQN-YYTOJMEDSA-N	533.723	4.325	10	50	KICA	
COc1ccc2occ([C@H](CC(=O)N3CCOCC3)c3c(O)c(O)c(O)c4c(=O)cc(-c5ccccc5)oc34)c(=O)c2c1	217676306	UYLICFCSAFGTFJ-IBGZPJMESA-N	585.565	4.073	10	50	KICA	biogenic
Oc1c(I)cc(I)cc1CN1CCN(c2ccccc2F)CC1	100417890	UATFDGMZJNXMEF-UHFFFAOYSA-N	538.142	4.063	10	50	KICA	
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414100	NZWQMSJHEHXWRX-FQEVSTJZSA-N	533.533	4.169	10	50	KICA	
CCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21	1065713	DACLKDMKNDTPJF-ZCXUNETKSA-N	503.399	4.135	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccc(OCC)cc1	111494212	NQTRVUSUQVIUMS-DBXPASCUSA-N	549.693	4.052	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8443505	PYOWSCZPAKVNMI-PIXWUVMMSA-N	555.656	4.243	10	50	KICA	
COc1ccc(O)c(CN[C@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(C3Cc4ccccc4C3)C2)c1	824628593	LCRFDBIJLTVFHV-YZNIXAGQSA-N	594.678	4.468	10	50	KICA	
CCOc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1	13756910	FKKUCVYRYMGKQI-VJBWXMMDSA-N	501.922	4.434	10	50	KICA	
CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c(C)cccn3c2=O)SC1=S	100763058	AIXCMDPHFQKVIP-OQLNFPPLSA-N	577.732	4.054	10	50	KICA	
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263586010	OXJANUHKTLXEAU-FQEVSTJZSA-N	533.533	4.169	10	50	KICA	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(CC)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	8927082	RYWBKIOCJMLTKQ-SDHOMARFSA-N	523.541	4.121	10	50	KICA	
CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)C(=O)NC2=S)cc1	2308579	VMFXAYLPGHHRPG-HZHRSRAPSA-N	502.548	4.194	10	50	KICA	
Cc1ccc(CN2C(=O)/C(=C\c3c(N4C[C@@H](C)O[C@H](C)C4)nc4c(C)cccn4c3=O)SC2=S)cc1	35343398	UHYAQIVTQDGDKM-SAMJQPSXSA-N	520.680	4.326	10	50	KICA	
COc1ccc2occ([C@@H](CC(=O)N3CCOCC3)c3c(O)c(O)c(O)c4c(=O)cc(-c5ccccc5)oc34)c(=O)c2c1	217676400	UYLICFCSAFGTFJ-LJQANCHMSA-N	585.565	4.073	10	50	KICA	biogenic
CC(C)CN(Cc1c(O)c(CN(CC(C)C)CC(C)C)c2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O)CC(C)C	245257400	ZIRVAXSEFMJJME-QTVPKPMYSA-N	714.897	4.278	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4nnc([C@H]5CCCO5)s4)c4ccccc34)[C@H]21	888090629	LOYLZCYNRKQYDV-BWKNWUBXSA-N	514.611	4.130	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450897	JMOKXCWZFNHIDF-OWXSRONMSA-N	562.095	4.012	10	50	KICA	
Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(=O)n2c1	100884287	QOYOHTWCNCLZDG-HZHRSRAPSA-N	533.723	4.182	10	50	KICA	
CCc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	247722398	BNLSNCSCPDAPFO-ZFWHIUCFSA-N	548.646	4.426	10	50	KICA	
O=S(=O)(O)c1ccc(/N=N/c2ccc(/N=N/c3c(O)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(S(=O)(=O)O)c2)cc1	169289742	KMNTUASVUKNVJS-QSZPNPOGSA-N	672.653	4.363	10	50	KICA	in-vitro
COc1ccc(N2CCN(C(=O)CN(c3ccc(Br)cc3)S(=O)(=O)c3ccccc3)CC2)cc1	100888793	OGYUYBNFBXOFTD-UHFFFAOYSA-N	544.471	4.002	10	50	KICA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(I)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	248132342	XQGYDRQSSLEJSU-BHDDXSALSA-N	563.347	4.295	10	50	KICA	
CCOC(=O)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)cc1	169688879	RFWAFXINYQOYHJ-ZLNRFVROSA-N	529.932	4.212	10	50	KICA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1	101099873	IJOBVPOSOHDULB-BDTNDASRSA-N	516.347	4.453	10	50	KICA	
COc1cc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)ccc1OCc1ccccc1	206058916	JAMOKZUFMDOPNZ-XMMPIXPASA-N	581.625	4.280	10	50	KICA	
COc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	22170820	QXWLORWRLNBXJJ-DHDCSXOGSA-N	500.417	4.023	10	50	KICA	
C[C@@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)C1	39729241	BHUFZMNJPDMBMP-SVZNOHIVSA-N	520.636	4.061	10	50	KICA	
COc1ccc(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1[N+](=O)[O-]	101028115	RPOAYPCQMNBHMQ-FQEVSTJZSA-N	570.498	4.430	10	50	KICA	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100415128	ZXKQSSRDDTXAQP-RJGXRXQPSA-N	546.373	4.148	10	50	KICA	
Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)c1	25581033	VDMSZXYXQVXOPW-FCQUAONHSA-N	523.636	4.197	10	50	KICA	
CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	16730635	OQPZPDXCBJVNHW-HNENSFHCSA-N	516.442	4.416	10	50	KICA	
CC(C)(C)C(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	100229748	ZRIINKFKQWXADE-SFFUCWETSA-N	541.642	4.485	10	50	KICA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)c(Br)cc1OC	2958867	HKAUDDKSLNXYNG-WUXMJOGZSA-N	539.766	4.193	10	50	KICA	
CC(C)(C)OC(=O)CN1C(=O)C2=C(c3ccccc3)N(CC(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1	575449246	QNAJHXBCTTVRFG-UHFFFAOYSA-N	516.594	4.177	10	50	KICA	
COc1cc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)ccc1OCCc1ccccc1	206241259	MQGNBDMLLNAHNU-VWLOTQADSA-N	595.652	4.322	10	50	KICA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21	245237174	XRGPWTFBQSRQLZ-XWQURZDVSA-N	566.246	4.237	10	50	KICA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1(O[C@H]2c2cccc(F)c2)C(=O)c2ccccc2C1=O	100452380	HZYSCVWIZYZWCD-HBMCJLEFSA-N	520.310	4.283	10	50	KICA	
COC(=O)CC[C@H]1CN(Cc2ccccc2O)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1	12244044	BNIRCAKRGHBXNZ-GBXCKJPGSA-N	505.581	4.377	10	50	KICA	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OC	104024821	XEXSVARXTKMXII-VGOFMYFVSA-N	542.782	4.183	10	50	KICA	
COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc(OC)c1OC	217666866	ZLPQRBQMERLBOB-LVRGLSNDSA-N	583.663	4.120	10	50	KICA	
Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]32)c1	169683216	AJNYTLBAQWGHPI-VSKRKVRLSA-N	516.347	4.453	10	50	KICA	
COc1ccc2c3c(n(NC(=O)c4cnc5c(Cl)cccc5c4N)c(=O)c2c1OC)-c1ccccc1C3=O	824764621	OSQCFRPNSUZCSO-UHFFFAOYSA-N	526.936	4.398	10	50	KICA	
COc1ccccc1OCCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21	1775972019	SLRFVWDOGQAHJL-PMERELPUSA-N	524.621	4.382	10	50	KICA	
COC(=O)C[C@@H](c1ccc(F)c(Cl)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253401900	FXPBYCYQVIODJI-NRFANRHFSA-N	530.980	4.164	10	50	KICA	
CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	15219888	ZOSZYAQXZWMUNP-STZFKDTASA-N	503.536	4.404	10	50	KICA	
COc1ccc(O)c(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c1	39543574	BRNCEZLJJXIKHF-OZXSUGGESA-N	512.025	4.285	10	50	KICA	
CCN(CC)CC1CCN(Cc2cc(I)cc(I)c2O)CC1	252535648	GNKDFYWNDYKCRA-UHFFFAOYSA-N	528.216	4.155	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NCc3ccc4c(c3)OCO4)nc12	2390585	SPFLITINEBZCRL-NHDPSOOVSA-N	532.603	4.338	10	50	KICA	
Cc1c(NC(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C	8714576	KRNNWQAOZWIDBP-XMHGGMMESA-N	513.044	4.368	10	50	KICA	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NC[C@H]1CCCN2CCCC[C@@H]12	888105089	WUVLKQNDVAPGRX-RLWLMLJZSA-N	509.654	4.345	10	50	KICA	
[N-]=[N+]=NCCOCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	230497751	ZLPFCAHUXVVHPW-UHFFFAOYSA-N	563.592	4.296	10	50	KICA	
Cc1ccc2nc(N3CCCCC3)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1	33363041	PTSCWIIUAVTCBT-CIAFOILYSA-N	520.636	4.123	10	50	KICA	
COCCCN1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3c(C)cccn3c2=O)SC1=S	101128908	OTOBROQKEKKDNI-OQKWZONESA-N	570.140	4.221	10	50	KICA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1	2285194	UITOUUIWBNVTFF-UDWIEESQSA-N	506.898	4.292	10	50	KICA	
Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21	16731962	BRKKGGBWSHDEDH-FCQUAONHSA-N	523.636	4.197	10	50	KICA	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	16679786	KTBISMJIDMSICY-ASSGYOTOSA-N	519.667	4.042	10	50	KICA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)SC1=S)Nc1ccccc1C(=O)O	150445916	BSKMIMJIBZAUHB-QURGRASLSA-N	672.788	4.153	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2070109	GYFZJOGOXXZNFX-SJJVXOANSA-N	558.616	4.033	10	50	KICA	
COc1cc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc5c(c3)CCCN5C)C4=O)CC2)cc(OC)c1	102414673	DGYZGFCTDQJNJH-UHFFFAOYSA-N	540.664	4.205	10	50	KICA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(C)=O)cc3)C2=O)cc(OC)c1OC	12380139	SGDLSHMVFUKGTA-DEDYPNTBSA-N	500.598	4.145	10	50	KICA	
O=C1c2ccccc2C(=O)c2c(NC(=O)c3ccc4c(c3[N+](=O)[O-])C(=O)c3ccccc3C4=O)cccc21	11617173	CCPUKNRQXKIKHT-UHFFFAOYSA-N	502.438	4.398	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1	2292658	SWAQXLPCMOCYEX-IVNHJSRESA-N	521.708	4.366	10	50	KICA	
Cc1c(N2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccc(F)cc4)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C	1903817	JLNRPIIGDQOYKR-LCUIJRPUSA-N	599.669	4.385	10	50	KICA	
O=C1[C@H]2[C@H](C(=O)N1C1CCCCC1)C1(O[C@H]2c2ccc(I)cc2)C(=O)c2ccccc2C1=O	100506376	KJYCISBNTAQCMW-HBMCJLEFSA-N	555.368	4.114	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2915610	ISVFAHXENJHHSY-LAUBZIAYSA-N	598.681	4.352	10	50	KICA	
COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4	200430428	YDDMIZRDDREKEP-HWTBNCOESA-N	784.888	4.189	10	50	KICA	investigational
CC(C)N1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S	101130562	OUQTZPAAPSHADU-HMMYKYKNSA-N	526.087	4.284	10	50	KICA	
CCCCc1nnc(NC(=O)CCN2C(=O)/C(=C3/SC(=S)N(CCC(=O)Nc4nnc(CCCC)s4)C3=O)SC2=S)s1	150412052	DKGKIALICRERHJ-ZCXUNETKSA-N	684.942	4.364	10	50	KICA	
CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	16730752	APGJZSVUBYCPBI-MRCUWXFGSA-N	516.044	4.323	10	50	KICA	
O=C1N[C@H](c2cc(Br)cc(Br)c2O)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1	169616050	ROUBDRPGGXHHPB-AHIWAGSCSA-N	538.114	4.021	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N(C)Cc3ccccc3)nc12	2388455	JNXQOWZUTKVTMJ-BJLUOBIUSA-N	506.653	4.020	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	1814936	FFHXXSJYQYBMJD-KZVLXBEFSA-N	510.059	4.298	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1	245246781	NMECJMQVTFBPMX-ZRBLBEILSA-N	574.383	4.321	10	50	KICA	
COC(=O)C[C@@H](c1ccc(OC(F)(F)F)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253412981	SQJIQWHEBBLANX-QHCPKHFHSA-N	562.541	4.270	10	50	KICA	
CCOc1cc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OC(=O)/C=C/c1ccc(OC)cc1	100836544	BSFNKMDLAOQRDI-XHKIIYKGSA-N	559.687	4.101	10	50	KICA	
O=C1/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1	100761590	XHYQFYDCOOZGMJ-PLRJNAJWSA-N	553.713	4.418	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(I)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	150628773	IYGRMQSXJWKXCY-YTFSRNRJSA-N	621.383	4.163	10	50	KICA	
CN1CCN(CCCNCc2cc(I)cc(I)c2O)[C@H](c2ccccc2)C1	252527932	DSWORGPMDDBZOP-FQEVSTJZSA-N	591.275	4.070	10	50	KICA	
COc1ccc(O)c([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccc(Br)o2)c1	668644	GVQNKKJSNKXPRG-SFHVURJKSA-N	537.164	4.430	10	50	KICA	
CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S	16730863	QBQCLKAVWIZJNV-FCQUAONHSA-N	509.653	4.287	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(CC)cc3)C(=O)c3ccccc3C2=O)cc1	245380136	RYWBKIOCJMLTKQ-GVAUOCQISA-N	523.541	4.121	10	50	KICA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC)c(OCC)c3)C2=O)cc1	6508281	SOKBVRHHLBMCNN-BOPFTXTBSA-N	503.349	4.312	10	50	KICA	
COC(=O)C[C@H](c1ccc(-c2ccccc2C(=O)O)o1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263586776	XTNCTMFVYFSZFZ-HXUWFJFHSA-N	533.533	4.169	10	50	KICA	biogenic
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)cc1	2532931	LBGGIESGOLRAPE-QNGOZBTKSA-N	529.665	4.417	10	50	KICA	
COC(=O)C[C@@H](c1ccc(OCc2ccccn2)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253414931	ZCCXOIIYUTUWOT-DEOSSOPVSA-N	530.577	4.185	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3C[C@H](C)O[C@H](C)C3)nc12	13775118	ACXMVWKPNPMNQX-TZLCODDSSA-N	520.680	4.060	10	50	KICA	
COc1ccc(CNc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)cc1	2532980	SEFIWUBQMLZJNF-DBRLUCFCSA-N	522.652	4.004	10	50	KICA	
CCOC(=O)C[C@H](NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)c1ccccc1Cl	12413277	ZKEKFAKMZQLTFZ-FQEVSTJZSA-N	506.898	4.448	10	50	KICA	
O=C1c2ccc3ccc4ccc5c(c4c3c2C(=O)[C@H]2CC3=C(C[C@H]12)CS(=O)(=O)C3)C(=O)[C@@H]1CC2=C(C[C@@H]1C5=O)CS(=O)(=O)C2	150662178	VALWGUJQKGBIML-ASDGIDEWSA-N	626.708	4.253	10	50	KICA	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100415118	GNLLPJOVKLZKET-RJGXRXQPSA-N	501.922	4.039	10	50	KICA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3c(F)cccc3F)C[C@H]2C(=O)NCc2cccnc2)cc1	23361620	KJTCEHIDWFSEQX-FIPFOOKPSA-N	507.629	4.255	10	50	KICA	
CC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2\Sc3ccc(Cl)cc3N2C)c(=O)n1-c1ccccc1	100529838	QOXRJTOOEIRCJY-FLPXOHCLSA-N	531.062	4.434	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	4091214	YDZPDPIZVJQGAK-VABKMULXSA-N	529.932	4.212	10	50	KICA	
COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	1764122	RVDDRHCMVHFFEQ-VXPUYCOJSA-N	535.569	4.299	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4ccc(N5CCCCS5(=O)=O)cc4)c4ccccc34)[C@@H]21	888090465	ATOFXGSCMRDDRV-SSEXGKCCSA-N	569.687	4.357	10	50	KICA	
COc1ccc(CCN2C(=O)/C(=C/c3c(NCc4ccco4)nc4ccccn4c3=O)SC2=S)cc1	2520588	VIAKJFWLPCMLCU-QNGOZBTKSA-N	518.620	4.352	10	50	KICA	
Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCC(=O)O)C3=O)c3cc(Br)ccc32)cc1	100723137	KFJFJBLJFZZKTB-HNENSFHCSA-N	517.426	4.350	10	50	KICA	
COc1ccc(CN2C(=O)/C(=C\c3c(N4CCN(Cc5ccccc5)CC4)nc4ccccn4c3=O)SC2=S)cc1	100884419	WYNXWYMNMRAXLU-LGUFXXKBSA-N	583.739	4.427	10	50	KICA	
Oc1c(I)cc(I)cc1CN1CCC(N2CCCCC2)CC1	241776843	RTBYIVHUXYNQCF-UHFFFAOYSA-N	526.200	4.052	10	50	KICA	
CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)C(=O)NC2=S)cc1	1201230	AYWSOTDHBNFIEV-HYARGMPZSA-N	532.574	4.202	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(NCCc3ccccc3)nc12	13765282	JSUMVAKBGNABHF-CBAAQYGVSA-N	506.653	4.038	10	50	KICA	
CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)ccc1O	4647350	BZVZRYWYQOOOPB-HXUWFJFHSA-N	536.484	4.079	10	50	KICA	
COC(=O)C[C@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1cc2ccccc2n(CC(C)C)c1=O	253415067	ZMXRDIFJVOHCHO-MHZLTWQESA-N	601.700	4.342	10	50	KICA	biogenic
CN1C(=O)/C(=C\c2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	150350749	DQQWRQSNHLEBFM-QQXSKIMKSA-N	641.588	4.344	10	50	KICA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1	9310056	ZHTCVYZWRRGBKU-JLPGSUDCSA-N	508.534	4.345	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2992738	VKLUTNPFXSIVBH-ZGOFBEGVSA-N	588.642	4.041	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC[C@H]4CCCN5CCCC[C@@H]45)c4ccccc34)[C@H]21	888105099	XHNZPTMSSIMBBX-GTCJMHBKSA-N	511.670	4.169	10	50	KICA	
CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)NCCCC(=O)O)cc1	15767497	WSXIOUOCUMJBOS-LTGZKZEYSA-N	502.409	4.047	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12	100842342	GNVYWFYDTHMUJO-ULJHMMPZSA-N	557.701	4.320	10	50	KICA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(Br)c1O	653670	RQZDRTVZZYZJCP-ONNFQVAWSA-N	502.173	4.301	10	50	KICA	
COc1ccc(CNc2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1	16713862	AZTDEZNQFFNFMC-GFIJVFARSA-N	522.652	4.004	10	50	KICA	
COC(=O)[C@H]1CC[C@H](CNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)CC1	1775972333	XIIZZJDPCZJUOA-GVNDJSPXSA-N	528.653	4.274	10	50	KICA	
COC(=O)C[C@H](c1ccc(OCc2ccccn2)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414444	WAFVTINQBCEEAQ-XMMPIXPASA-N	530.577	4.185	10	50	KICA	
CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)ccc1O	4647348	BZVZRYWYQOOOPB-FQEVSTJZSA-N	536.484	4.079	10	50	KICA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)cc1	2301964	UATZCBODIVNQJM-FCQUAONHSA-N	519.604	4.435	10	50	KICA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1OC	245380312	WCZCDXNIWJETFO-ZRBLBEILSA-N	562.372	4.161	10	50	KICA	
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1	1569989218	CQCWHSDMJBAGDC-UHFFFAOYSA-N	525.604	4.355	10	50	KICA	
O=C1[C@H]2[C@@H](c3cc([N+](=O)[O-])ccc3O)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1	137791178	SEKXHFOHRWWZLY-PWRODBHTSA-N	510.300	4.114	10	50	KICA	
CC[C@H](C)N1C(=O)/C(=C\c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	101130617	VOBJOWIPUJZAKQ-SNAUHIFDSA-N	549.722	4.338	10	50	KICA	
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253413329	UMZXTLROWBYUHW-VWLOTQADSA-N	588.613	4.329	10	50	KICA	biogenic
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCc3ccc4c(c3)OCO4)nc12	2390573	VDIGEUWYHBPUPN-JMIUGGIZSA-N	508.625	4.201	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2911548	MVRNLUQFOPVFHJ-ZIRCPPMYSA-N	553.684	4.443	10	50	KICA	
O=C1/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1C1CCCC1	100884367	SEPBDHIEPNNESO-PTGBLXJZSA-N	531.707	4.161	10	50	KICA	
COC(=O)C1=C(C(=O)OC)SC(=Cc2ccc(C=C3SC(C(=O)OC)=C(C(=O)OC)S3)cc2)S1	100695033	VNCXVWSHGCJTHS-UHFFFAOYSA-N	538.646	4.359	10	50	KICA	
COc1ccc(CCOc2ccc([C@H](CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)cc2)cc1	217604252	GYEBNWWGBNXYHW-MHZLTWQESA-N	595.652	4.322	10	50	KICA	biogenic
Cc1cccc(NC(=O)COc2ccc(/C=C3/C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)N=C3O)cc2)c1	2821424	RSBLWYIQASPWRE-LPYMAVHISA-N	500.467	4.427	10	50	KICA	
CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OCC)cc3)c3ccccc32)SC1=S	16730070	TUOYBUOWSUERSZ-FCQUAONHSA-N	525.652	4.069	10	50	KICA	
CC1(C)[C@H]([N+](=O)[O-])[C@H](c2cc(Br)ccc2O)N[C@H](c2cc(Br)ccc2O)[C@H]1[N+](=O)[O-]	239338817	LGUYRGFXQNABSG-XMTFNYHQSA-N	545.184	4.325	10	50	KICA	
COc1ccc(N2CCN(C(=O)Cn3c4c(c5ccccc53)CCN3C(=O)c5ccccc5N(C)[C@H]43)CC2)cc1	253407090	JNLDXTYMFLFHPJ-HKBQPEDESA-N	535.648	4.146	10	50	KICA	biogenic
COC(=O)c1c(C)sc(C(C(=O)c2ccc3c(c2)OCO3)c2sc(C)c(C(=O)OC)c2O)c1O	12372124	SZNRJKLAWFMGGS-UHFFFAOYSA-N	504.538	4.154	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	150390779	GUEIDDACJSQGPT-VLOXRPPESA-N	729.378	4.082	10	50	KICA	
Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O	44359329	RZKYWROKRXTQRR-UHFFFAOYSA-N	565.585	4.025	10	50	KICA	in-vivo
O=C1[C@@H]2[C@@H](c3cccc(Br)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(F)cc1	101120230	NBXPXDCZYDEKLP-PWRODBHTSA-N	520.310	4.283	10	50	KICA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2cccnc2)CN(C)[C@]32C(=O)N(C)c3ccc(Cl)cc32)cc1	227250499	ITCRFMWLNNZYHU-XDAJTCOGSA-N	565.120	4.444	10	50	KICA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3ccc(OC)cc32)S1	8387360	VNKLDQCSJGTELH-UHFFFAOYSA-N	533.571	4.459	10	50	KICA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3ccc(OC)c4ccccc34)C[C@H]2C(=O)NCCOC)cc1	20137044	SMUARIQIVCXJBI-SVEHJYQDSA-N	518.702	4.190	10	50	KICA	
O=C([C@@H]1C[C@H](NCc2ccccc2O)CN1Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	102709880	KQDDWOCWKDQARN-BDYUSTAISA-N	538.614	4.493	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccccc1Cl	2479217	XHABTAMXOKYICI-FVIVVMBBSA-N	510.059	4.298	10	50	KICA	
COC(=O)C[C@H](c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O)c1cc2ccccc2n(CC(C)C)c1=O	409413788	ISHCGXZTIYZYCS-QFIPXVFZSA-N	546.620	4.182	10	50	KICA	
Cc1ccc2nc(NC3CC(C)(C)NC(C)(C)C3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1	96022162	GIFWCKIBRKXJAS-HDOAHBKWSA-N	541.743	4.104	10	50	KICA	
C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2cc(Br)ccc21	150350750	HLGPSUIZBXRITH-RWTUPJDWSA-N	641.588	4.343	10	50	KICA	
COc1ccc(Cl)cc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	101654740	UQUJGCNSYQQTBP-VABKMULXSA-N	501.922	4.352	10	50	KICA	
COc1cc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)ccc1OCc1ccccc1	206058946	JAMOKZUFMDOPNZ-DEOSSOPVSA-N	581.625	4.280	10	50	KICA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21	248199043	TVARTLGUEUGQMR-KCESLBEFSA-N	521.795	4.128	10	50	KICA	
O=C(C[C@H](C1=Cc2ccccc2OC1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217681169	BEKMYAZJJVWGMA-OAQYLSRUSA-N	541.556	4.385	10	50	KICA	biogenic
O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1	100754051	VMQHYGYWHNLFQA-JHBCHSCWSA-N	547.580	4.441	10	50	KICA	
COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	100871978	LPVHHKDYLWXUKW-VXPUYCOJSA-N	546.468	4.042	10	50	KICA	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	2279042	KTBISMJIDMSICY-OGRZUZBBSA-N	519.667	4.042	10	50	KICA	
COc1ccc(CN2C(=O)/C(=C/c3c(NC[C@H]4CCCO4)nc4c(C)cccn4c3=O)SC2=S)cc1	9014032	BSYZJALUWAPZIM-UOIFGXKSSA-N	522.652	4.004	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	2992670	NUHOBJYWIHZHSF-CVGPFBNFSA-N	572.550	4.349	10	50	KICA	
COc1ccc(CCOc2ccc([C@H](CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)cc2OC)cc1	217920993	YLIALYYSJBQPRC-SANMLTNESA-N	625.678	4.331	10	50	KICA	biogenic
CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccccn3c2=O)SC1=S	100763402	IBODOQVJHLXDFF-LFTLAFEGSA-N	535.695	4.029	10	50	KICA	
CN1C(=O)[C@]2(c3cc(Cl)ccc31)N(C)C[C@@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O	245246793	OCHPSJZGZHFTPG-YRUKQIKQSA-N	514.028	4.226	10	50	KICA	
O=C(O)CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	1830180	WFFWLSYVMGOWTN-ZCXUNETKSA-N	503.399	4.042	10	50	KICA	
CCOc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)cc1	100617312	FKKUCVYRYMGKQI-VABKMULXSA-N	501.922	4.434	10	50	KICA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4ncoc4CNC(=O)[C@@H]4CCc5nnc(-c6cccc(C)c6)n5C4)nn3)c2)n1	2325831514	JERPTAIOVRLENV-XMMPIXPASA-N	645.728	4.302	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2187674	NWDPSNJBWIEXRH-ZIRCPPMYSA-N	553.684	4.443	10	50	KICA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3ccccc3O)C2=O)SC1=S)Nc1ccccc1O	100297957	XUNLAMNTWBFDMW-QURGRASLSA-N	616.768	4.168	10	50	KICA	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101481563	GNLLPJOVKLZKET-YTFSRNRJSA-N	501.922	4.039	10	50	KICA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCCC4)C3=O)c3ccccc32)cc1	100871304	MEKLYNGWVLBFIZ-FCQUAONHSA-N	535.647	4.363	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	6354156	AUXCSMFMBXTIAG-QTTRZTASSA-N	572.643	4.341	10	50	KICA	
Cc1c(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(=O)oc2c3c4c(cc12)CCCN4CCC3	1857525750	RIBDYOHTAQEBRP-UHFFFAOYSA-N	537.494	4.485	10	50	KICA	
COC(=O)C[C@@H](c1ccc(OCc2ccccn2)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414443	WAFVTINQBCEEAQ-DEOSSOPVSA-N	530.577	4.185	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2189214	NTOUSVVNXFHASO-PRLWALMFSA-N	575.662	4.362	10	50	KICA	
Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)N[C@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1C	229878435	MTYRNJBYRTZUPC-OKUYAMHMSA-N	509.562	4.007	10	50	KICA	
CC[C@H](C)N1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	100884393	MHGNPHYTXKDBQN-UZXYXVAJSA-N	533.723	4.325	10	50	KICA	
COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccncc2)CN(C)[C@]32C(=O)N(C)c3ccc(Cl)cc32)cc1	227249972	PIAGVSRZVXHIRF-MWVDVNALSA-N	565.120	4.444	10	50	KICA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3Cl)C(=O)c3ccccc3C2=O)c(OC)c1	239439289	ZRWHLENYRZNAOF-ZRBLBEILSA-N	517.921	4.052	10	50	KICA	
COc1cccc([C@@H]2CN(C)[C@]3(C(=O)N(C)c4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)c1	245246427	LJEIUUBZLKIRLN-GCCWUPBUSA-N	537.638	4.128	10	50	KICA	
Cc1ccc2nc(NCc3ccco3)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(=O)n2c1	15230300	HLAOUQAQTYIYEI-PDGQHHTCSA-N	512.613	4.054	10	50	KICA	
COc1ccc(CN2C(=O)/C(=C/c3c(NC[C@@H]4CCCO4)nc4c(C)cccn4c3=O)SC2=S)cc1	2353426	BSYZJALUWAPZIM-IAFWPLRWSA-N	522.652	4.004	10	50	KICA	
Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21	16731595	MNNBQARFECTKIA-JEBJBBSMSA-N	507.637	4.039	10	50	KICA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1	1307573	UMGXXXQUGDVNNG-MODMUFLJSA-N	514.028	4.076	10	50	KICA	
CCOc1cc(/C=C2\SC(N3CCN(C4=NC(=O)/C(=C\c5ccc(O)c(OCC)c5)S4)CC3)=NC2=O)ccc1O	2071280	ZHNFPHZBUHWUIL-REPVBDINSA-N	580.688	4.154	10	50	KICA	
CC(C)CN(Cc1c(O)c(CN(CC(C)C)CC(C)C)c2occ(-c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O)CC(C)C	1857525176	ZIRVAXSEFMJJME-MLABKTFRSA-N	714.897	4.278	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(CC)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	8927081	RYWBKIOCJMLTKQ-CCDWMCETSA-N	523.541	4.121	10	50	KICA	
CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S	16729767	WWGIAGHMWUKNSM-FCQUAONHSA-N	525.652	4.451	10	50	KICA	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1	101129375	UBQLZSZQWMMZDX-MIUGUJGPSA-N	591.730	4.215	10	50	KICA	
O=C1[C@@H]2[C@@H](c3cccc(F)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Br)cc1	101124137	HZYSCVWIZYZWCD-PWRODBHTSA-N	520.310	4.283	10	50	KICA	
O=C1c2ccc3ccc4ccc5c(c4c3c2C(=O)[C@@H]2CC3=C(C[C@H]12)CS(=O)(=O)C3)C(=O)[C@@H]1CC2=C(C[C@H]1C5=O)CS(=O)(=O)C2	150662180	VALWGUJQKGBIML-XDZVQPMWSA-N	626.708	4.253	10	50	KICA	
Nc1ccc(OS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)Oc4ccc(N)cc4)cc3)cc2)cc1	2848674	MRBDXMICYVPTSW-UHFFFAOYSA-N	512.565	4.179	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)c(=O)n2[C@@H]1c1ccccc1	3001829	NWGRYSIRFIJAJY-GTWFGUSFSA-N	542.617	4.114	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12	13775116	ACXMVWKPNPMNQX-SFICBIAHSA-N	520.680	4.060	10	50	KICA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N[C@H](c4ccccc4)c4nccn4C)c4ccccc34)[C@@H]21	888090608	KRJILPHXLIYUAM-GRKNLSHJSA-N	530.632	4.428	10	50	KICA	
CCc1ccc(N(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	16161613	SWJAZBNGIHNVLP-UHFFFAOYSA-N	507.656	4.110	10	50	KICA	
CCOc1ccc(NC(=O)CCN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1	9334971	QWERZAPMVFFICN-XSFVSMFZSA-N	502.614	4.341	10	50	KICA	
CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1	100460327	RKGRVQGVHHYWIH-NKFKGCMQSA-N	541.695	4.424	10	50	KICA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12	8915485	FGEHNEFXVJIBEO-WRYMDKBQSA-N	506.653	4.018	10	50	KICA	
COc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	100459879	SAALXIDWVMYEHA-FDFHNCONSA-N	532.346	4.153	10	50	KICA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c(OC)c1	18180946	VLTDOEGPIAJZCF-RJGXRXQPSA-N	517.921	4.052	10	50	KICA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1	100836405	ZNAVETMEESUWTO-VHXPQNKSSA-N	553.662	4.287	10	50	KICA	
COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC	245254618	BCSXQFCGLJZPIU-GTKZSKITSA-N	553.637	4.112	10	50	KICA	
COC(=O)C[C@H](c1ccc(-c2ccccc2C(=O)O)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253399692	DFIVVTIHYVNSBX-RUZDIDTESA-N	588.613	4.329	10	50	KICA	biogenic
COc1ccc(CCN2C(=O)/C(=C/c3c(NCc4ccco4)nc4ccccn4c3=O)SC2=S)cc1OC	100837211	NQKVQCQCJGUTCG-JCMHNJIXSA-N	548.646	4.361	10	50	KICA	
COc1cccc([C@@H]2CN(C)[C@@]3(C(=O)N(C)c4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)c1	227249027	LJEIUUBZLKIRLN-NJTBCWBZSA-N	537.638	4.128	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	1814935	FFHXXSJYQYBMJD-FVIVVMBBSA-N	510.059	4.298	10	50	KICA	
O=C(O)CCCN1C(=O)/C(=C/c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	29747431	UIAYUHPQABFRMO-PYCFMQQDSA-N	548.690	4.220	10	50	KICA	
O=C(C[C@@H](c1coc2ccccc2c1=O)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1	217852340	DVJRPNZKMXMVAP-IBGZPJMESA-N	555.539	4.064	10	50	KICA	biogenic
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	1170585	GWJZEGRJIVYBJU-VCHYOVAHSA-N	509.272	4.211	10	50	KICA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1	16805226	PNMDZCKFRHUQQS-FCQUAONHSA-N	523.636	4.197	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2189213	NTOUSVVNXFHASO-FUFNRSNVSA-N	575.662	4.362	10	50	KICA	
CCOC(=O)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)cc1	169617285	QEPAUKLNPDFOAU-ZLNRFVROSA-N	529.932	4.212	10	50	KICA	
CC[C@H](C)N1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	34780400	PNIMWKQAUDHYEW-WXNAFCGMSA-N	519.696	4.016	10	50	KICA	
CCN1/C(=C\C=C\c2n(CC)c3ccc(S(=O)(=O)C(F)(F)F)cc3[n+]2CCCS(=O)(=O)O)N(CCCS(=O)(=O)O)c2cc(S(=O)(=O)C(F)(F)F)ccc21	150386524	LNPIDQWRMIFVOH-UHFFFAOYSA-O	839.857	4.293	10	50	KICA	
Cc1ccc(CN2C(=O)/C(=C/c3c(NC[C@H]4CCCO4)nc4c(C)cccn4c3=O)SC2=S)cc1	16713834	BLGZTWKUUDTCNE-UOIFGXKSSA-N	506.653	4.304	10	50	KICA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1OC	239425990	VOPNBHWRSUPTKS-ZRBLBEILSA-N	517.921	4.052	10	50	KICA	
COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4)c3)CC2)cc1	2885062	UQSMERQWAIRGSI-UHFFFAOYSA-N	500.020	4.420	10	50	KICA	
COc1ccc(O)c([C@@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccc(Br)o2)c1	668646	GVQNKKJSNKXPRG-GOSISDBHSA-N	537.164	4.430	10	50	KICA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2915607	ISVFAHXENJHHSY-HDFSHUSISA-N	598.681	4.352	10	50	KICA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)c([N+](=O)[O-])c1)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	18168412	YFYHYKXNBBWWIL-HBMCJLEFSA-N	520.856	4.082	10	50	KICA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(CC)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101099829	RYWBKIOCJMLTKQ-ISJGIBHGSA-N	523.541	4.121	10	50	KICA	
CN1C(=O)[C@]2(c3cc(Cl)ccc31)N(C)C[C@@H](c1ccccn1)[C@]21SC(=S)N(Cc2ccco2)C1=O	245245639	FJVPZIUKYZDSRG-RIEVBORMSA-N	525.055	4.028	10	50	KICA	
CN1C(=O)[C@]2(c3cc(Cl)ccc31)N(C)C[C@@H](c1ccncc1)[C@]21SC(=S)N(Cc2ccccc2)C1=O	245247165	QTMRLSJUUPQGIV-NJTBCWBZSA-N	535.094	4.435	10	50	KICA	
Cc1ccc2nc(N3CCC(C)CC3)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1	100851035	UEDRBAUBGOHYTB-WSDLNYQXSA-N	534.663	4.369	10	50	KICA	
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253413328	UMZXTLROWBYUHW-RUZDIDTESA-N	588.613	4.329	10	50	KICA	biogenic
O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21)Nc1ccccc1Cl	16730758	NBIMCWASKXKSCI-JTKIUVGSSA-N	514.028	4.076	10	50	KICA