smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(C)cc2)c1O	102297144	NKQREZJPIIPEKP-BYYHNAKLSA-N	411.461	6.530	10	50	HKCA	
Cc1ccccc1/N=N/c1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(C)c1	4016541	FACJWOZXDZHKIB-FUEDUDHMSA-N	413.565	7.660	10	50	HKCA	
Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1	11944377	BTPHUKIPMONUIK-INIZCTEOSA-N	404.913	5.124	10	50	HKCA	
Cc1ccc(C)c(OCCn2cc(/C=C3\SC(=S)N(C)C3=O)c3ccccc32)c1	22228864	PSHDSLKRESPOCJ-BKUYFWCQSA-N	422.575	5.168	10	50	HKCA	
O=C1/C(=C/c2c(Cl)cccc2Cl)SC(=S)N1c1ccc(Cl)cc1	1867802	KGDANWDCPMPWLM-ZSOIEALJSA-N	400.739	6.053	10	50	HKCA	
Cc1ccc(Sc2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)o2)cc1	13785737	IJIHKKJCGWGGKT-SRRKIXIOSA-N	410.524	5.014	10	50	HKCA	
COc1cc(Br)cc(CNc2ccc(Oc3ccccc3)cc2)c1O	2544787	BOXWNDGPDYSFMB-UHFFFAOYSA-N	400.272	5.568	10	50	HKCA	
CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=C2\SC(=S)NC2=O)cc1	22228856	DIDVIUTXFBWAGJ-KWPCUBQOSA-N	413.564	5.147	10	50	HKCA	
CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCc1cccc(C)c1	13897740	IVCYNEUKAQKXMW-DEDYPNTBSA-N	413.564	5.194	10	50	HKCA	
CCOc1cc([C@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)ccc1O	19849872	YYVXSAJIUCJTPC-QHCPKHFHSA-N	415.493	5.258	10	50	HKCA	
O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1cccs1	2685413	ANWROCYWIBTMKJ-UHFFFAOYSA-N	413.545	5.559	10	50	HKCA	
CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(F)cc4)o3)C(O)=NC2=S)cc1	1172711	RGOGVUQYKZACJC-CPNJWEJPSA-N	420.465	5.320	10	50	HKCA	
O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1	12807566	FOLJNTIADWOFLO-ATVHPVEESA-N	417.328	5.165	10	50	HKCA	
CC1=C[C@@H](/N=N/c2ccccc2[N+](=O)[O-])C(=N)[C@@H](/N=N/c2ccccc2[N+](=O)[O-])C1=N	137695494	GMJVNQZGAAVHPY-HBDXVPIISA-N	420.389	5.107	10	50	HKCA	
CCC1=NN2C(=N)/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C(=O)N=C2S1	13942561	YCJUTXVRWALBRT-ILUQACKLSA-N	416.915	5.113	10	50	HKCA	
CN(c1ccccc1)c1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1	2990777	PRMKFKGGYFKUFH-KGENOOAVSA-N	420.534	5.999	10	50	HKCA	
Oc1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN21	9035557	FDLQGUXJBVXSPT-OXQOHEQNSA-N	417.317	6.003	10	50	HKCA	
Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21	13616596	HAPLZNNXHBWHKO-OXJNMPFZSA-N	417.317	6.003	10	50	HKCA	
S=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCN(c2ccccc2)CC1	1207607	WIEDDFFTZYOHEF-UHFFFAOYSA-N	417.361	5.751	10	50	HKCA	
O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1	12562514	BBFZIHYUMPIFCK-BOPFTXTBSA-N	407.322	5.710	10	50	HKCA	
Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C)c3C)C2=O)cc1	13809716	CCLVWVRDQNHXTA-ZHZULCJRSA-N	424.591	5.232	10	50	HKCA	
O=C1/C(=C\c2ccc(Cl)cc2Cl)SC(=S)N1C(=O)c1ccc(F)cc1	408822746	VICVVOCHALNZGJ-VGOFMYFVSA-N	412.294	5.174	10	50	HKCA	
COC(=O)c1ccc(/C=C2/SC(=S)N(c3cccc4ccccc34)C2=O)cc1	1135653	RJOYWGGREJVLSN-CPNJWEJPSA-N	405.500	5.032	10	50	HKCA	
O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1	1185507	GJRKHOHFQXPYJV-UHFFFAOYSA-N	414.335	5.148	10	50	HKCA	
COC(=O)c1ccc(COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)o1	4387803	YIZZCVVCUSCYSU-UHFFFAOYSA-N	410.809	5.072	10	50	HKCA	
O=[N+]([O-])c1ccc([C@@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1	5077537	USIQCHRWOBQZTQ-LJQANCHMSA-N	406.829	5.099	10	50	HKCA	
Oc1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21	13616437	SXCVFKLKDGHZRL-DENIHFKCSA-N	411.288	5.941	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1C1CCCCC1	1198441	CPSDYKFFOGXJPM-LDADJPATSA-N	414.508	5.389	10	50	HKCA	
CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2Cl)cc1[N+](=O)[O-]	9720981	OFSNAXCFBNCPCD-NRFANRHFSA-N	422.872	5.085	10	50	HKCA	
COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2	111478221	BPZMYJPKCXFYRX-FMTVUPSXSA-N	418.718	5.716	10	50	HKCA	
O=C(c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@H]21)N1CCCC1	4078321	YHWYGILACMCKTA-QYWGDWMGSA-N	413.348	6.056	10	50	HKCA	
CN1C(=O)/C(=C\c2ccc(OCc3c(Cl)cccc3Cl)cc2)SC1=S	4754645	KQAGOAXFVFUWHS-CXUHLZMHSA-N	410.347	5.403	10	50	HKCA	
CSc1ccc([C@@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)cc1	4755364	ZNKLDPBOHOOXCP-JOCHJYFZSA-N	401.535	5.876	10	50	HKCA	
CN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3Cl)cc2)SC1=S	6578254	SPWQBTSIGJIXLM-QGOAFFKASA-N	419.955	5.019	10	50	HKCA	
O=C1NC(=S)S/C1=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	15856305	WAVRUJRRVRIHJU-CAOOACKPSA-N	419.358	5.485	10	50	HKCA	
COc1cccc(O)c1CN1CCC[C@H](c2n[nH]cc2-c2cccc3ccccc23)C1	43125167	FLSFNOGHRZSFOP-IBGZPJMESA-N	413.521	5.324	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)SC1=S	6973885	NIPCMJRSODUAIK-XDHOZWIPSA-N	421.499	5.359	10	50	HKCA	
O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1c1ccc(Cl)cc1	2833787	AWKUVVVQMJLMAI-QPEQYQDCSA-N	416.738	5.758	10	50	HKCA	
Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1O	100543900	JOLRQVUDICGIFA-UHFFFAOYSA-N	404.469	6.489	10	50	HKCA	
COCCNC(=S)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1	5051658	IPVGXAFBAXFGFE-UHFFFAOYSA-N	412.518	5.022	10	50	HKCA	
CCc1ccccc1NC=C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O	5576505	OBGDXPGOIYBCCO-UHFFFAOYSA-N	423.557	5.001	10	50	HKCA	
CC(C)(C)c1ccc(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc1	12615011	FIAPHRBPRJMCAC-ODLFYWEKSA-N	411.548	5.114	10	50	HKCA	
O=C1c2ccccc2-c2nn(-c3ccccc3)c(=O)c3ccc(NC4CCCCC4)c1c23	4981661	KDKDHUQCYCYNLL-UHFFFAOYSA-N	421.500	5.342	10	50	HKCA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@@H]21	13615431	LFJRRMWGJUWZMX-NQCMUKECSA-N	405.281	6.127	10	50	HKCA	
COc1c(Cl)cc(Cl)cc1/C=C1/SC(=S)N(C2CCCCC2)C1=O	2999715	QDWDKMGIXULCLN-RIYZIHGNSA-N	402.368	5.536	10	50	HKCA	
FC(F)(F)Oc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2	169616317	SRKNHXLBHAHSOC-IIDMSEBBSA-N	410.233	6.174	10	50	HKCA	
CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)SC1=S	4725600	BANXDEFKYMWCSB-CXUHLZMHSA-N	410.347	5.403	10	50	HKCA	
CC(C)c1ccc([C@H](NC(=O)C2CCCCC2)c2ccc3cccnc3c2O)cc1	2996892	SJOPIOKNSQOWOH-QHCPKHFHSA-N	402.538	5.850	10	50	HKCA	
CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C(=O)O)o1	4754933	FOCDGTNTBIORFS-UHFFFAOYSA-N	404.418	5.283	10	50	HKCA	
COc1ccc2c(c1)S[C@@H](c1ccc(F)cc1F)CCN2Cc1cnn(C)c1C	12246880	BEBJJEFUPBOPMI-OAQYLSRUSA-N	415.509	5.259	10	50	HKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3c(I)cccc3[C@H]3C=CC[C@H]32)cc1	36047492	CYIWVPWUCPMPAJ-VBQJREDUSA-N	418.234	5.026	10	50	HKCA	
COc1cc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@H]32)cc(Br)c1OC	13152794	OSSFWALRIZNRFB-VFVRVIDISA-N	404.279	5.432	10	50	HKCA	
CCN(CC)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CC)CC)cc2)cc1	71767225	POVDHWVASYBZFE-UHFFFAOYSA-N	421.028	7.213	10	50	HKCA	
CN(C)CCN(Cc1ccccc1)Cc1cc(-c2nc3ccccc3s2)ccc1O	20784436	DSVNSFQYAABUED-UHFFFAOYSA-N	417.578	5.233	10	50	HKCA	
Cc1cccc(COc2ccccc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1	1133583	ATHKJVNSFTWRLX-BKUYFWCQSA-N	421.543	5.568	10	50	HKCA	
COc1ccc(/C=C2/SC(=S)N(c3cccc4ccccc34)C2=O)c(OC)c1	1177052	XNGQBHFXGUAGFI-UDWIEESQSA-N	407.516	5.263	10	50	HKCA	
CCc1ccccc1NC(=O)CCCN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S	9444597	COBKQIGGHWGDBN-HMMYKYKNSA-N	424.591	5.178	10	50	HKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)[C@@H]1CC1(c1ccccc1)c1ccccc1	22341371	OOOVGVTVOBELIC-SLFBTFMYSA-N	417.512	7.047	10	50	HKCA	
COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Br)N2	111478217	BPZMYJPKCXFYRX-SOZUMNATSA-N	418.718	5.716	10	50	HKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1cccc(OC3CSC3)c1)N2	1058348	SGDGWJYKGHLMDK-GUXCAODWSA-N	413.926	5.359	10	50	HKCA	
CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)SC1=S	6470584	XBNZRKXPQGURRP-LICLKQGHSA-N	424.374	5.794	10	50	HKCA	
CC[C@H](C)c1ccccc1OCCOc1ccc(/C=C2\SC(=S)NC2=O)cc1	22228860	DIDVIUTXFBWAGJ-CPOQMQJTSA-N	413.564	5.147	10	50	HKCA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@H]21	4852958	FFCHPLAHVHEEJE-FRQCXROJSA-N	415.287	5.583	10	50	HKCA	
O=C1c2ccccc2C(=O)c2cc(NC(=O)C(c3ccccc3)c3ccccc3)ccc21	5092174	AJPKOEXJLPOEMX-UHFFFAOYSA-N	417.464	5.233	10	50	HKCA	
CC(C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S	6306993	WKCSXSAKDGFIIE-UYRXBGFRSA-N	405.548	5.149	10	50	HKCA	
Oc1ccc2ccccc2c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1	21548841	RRAGSOSERURBGH-UHFFFAOYSA-N	408.545	5.453	10	50	HKCA	
COc1ccc(O)c(CN2CCC[C@@H](c3n[nH]cc3-c3cccc4ccccc34)C2)c1	43056942	YARUVHQEHBGKEK-LJQANCHMSA-N	413.521	5.324	10	50	HKCA	
O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)OCc1ccccc1	11692370	XFHJKOXRJBMOPC-UHFFFAOYSA-N	420.848	5.236	10	50	HKCA	
CCCCC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O	37868757	RBZNNYFJAHVKOM-HXUWFJFHSA-N	403.309	5.643	10	50	HKCA	
CC[C@H]1CCCCN1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12	1799099	ZDLIHEROBSNOIX-INIZCTEOSA-N	420.534	5.540	10	50	HKCA	biogenic
CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCc1ccc(C)cc1	13940671	IIPBGWHNLHSWLF-DEDYPNTBSA-N	413.564	5.194	10	50	HKCA	
S=C(NNc1nc(-c2ccccc2)c2ccc(Cl)cc2n1)Nc1ccccc1	225783431	VHPIYMNCIRCWKO-UHFFFAOYSA-N	405.914	5.264	10	50	HKCA	
O=C(N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)c1cccnc1	22229298	WFOKANFQEGLEIK-IBGZPJMESA-N	424.287	5.162	10	50	HKCA	
Cc1ccnc(N[C@H](c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)c1	4978750	VXPGAZJVEWWXED-JOCHJYFZSA-N	400.438	5.062	10	50	HKCA	
CC(C)c1ccc(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)cc1	645597	TUXDVSTYKGXLKB-UHFFFAOYSA-N	420.328	5.232	10	50	HKCA	
CC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@@H]32)c(OC(C)=O)c1	12379990	LZHKKEGNGAAPJH-YZIHRLCOSA-N	413.473	5.517	10	50	HKCA	
O=C(O)c1cc(Br)cc2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21	4809977	JTSKVOSKMLKYDU-GRDNDAEWSA-N	404.691	5.627	10	50	HKCA	
O=C(COc1ccccc1)N[C@@H](c1ccccc1Cl)c1c(O)ccc2ccccc12	2981923	MLHDWKXNYCVVIU-VWLOTQADSA-N	417.892	5.483	10	50	HKCA	
CN(c1ccccc1)c1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1	2988781	CVQBARYWUHHSGO-LTGZKZEYSA-N	408.592	5.988	10	50	HKCA	
CC1=NN(c2cccc(C)c2)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1	4891856	ABDCJYBYZYQSBT-PDGQHHTCSA-N	411.288	6.368	10	50	HKCA	
CCN1C(=O)/C(=C\c2ccc(COc3ccc(Cl)c(Cl)c3)o2)SC1=S	8455364	IAESHSJTXJBKLK-OVCLIPMQSA-N	414.335	5.387	10	50	HKCA	
Cc1ccc(OCc2ccccc2)c(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1	2811803	GJHNNYJHVFEWQZ-JCMHNJIXSA-N	417.555	5.980	10	50	HKCA	
CCN1C(=O)/C(=C\c2ccccc2OCc2c(Cl)cccc2Cl)SC1=S	6470669	ZWTFHXMHKBCRPB-LICLKQGHSA-N	424.374	5.794	10	50	HKCA	
Cc1ccc(/N=N/c2ccc(C)cc2NC(=O)Nc2ccccc2C(F)(F)F)cc1	17887329	JFSSGPQRAXLHRN-ZQHSETAFSA-N	412.415	7.382	10	50	HKCA	
CC(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N3C[C@@H]1CC=C[C@H]21	245232146	POHNNZIHPZIYMQ-VSALZBCGSA-N	412.489	5.692	10	50	HKCA	
Oc1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21	13616641	FDLQGUXJBVXSPT-JXFKEZNVSA-N	417.317	6.003	10	50	HKCA	
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\Nc1c2ccccc2nc2ccccc12	100148677	VMMGVPGYTZQXLH-JCMHNJIXSA-N	406.489	5.723	10	50	HKCA	
O=C1/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(Cl)c1	6974471	ANFSYKRDBOMSHE-VGOFMYFVSA-N	411.291	5.307	10	50	HKCA	
Cc1ccc(NC(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)cc1F	13320319	UQFYZUONQUEBQY-UHFFFAOYSA-N	419.500	5.067	10	50	HKCA	
CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(C(C)C)cc1	13549391	OKAIYTIXOVZLQY-JCMHNJIXSA-N	405.494	5.086	10	50	HKCA	
S=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCN(c2ccccc2)CC1	1205552	NODGHKHKBWPCSB-UHFFFAOYSA-N	417.361	5.751	10	50	HKCA	
CCOc1cc(CNc2ccc(O)cc2)ccc1OCc1ccc(Cl)cc1Cl	2160113	UCNYYAUURQUGHL-UHFFFAOYSA-N	418.320	6.289	10	50	HKCA	
CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(OC3CSC3)c1)N2	113355157	DHDYXANJRQUVLF-ZRCGQRJVSA-N	407.535	5.184	10	50	HKCA	
O=C(c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21)N1CCCC1	4078340	YHWYGILACMCKTA-MRUHUIDDSA-N	413.348	6.056	10	50	HKCA	
CC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2c2ccccc2)cc1	4656255	TYTIMMUAVGJHDR-JCMHNJIXSA-N	400.865	5.377	10	50	HKCA	
CCCCN(CCCC)c1cc(C)c(N=Nc2cc(Cl)ccc2Cl)c(C)c1	254448496	HYCSHQJJZXOJQM-UHFFFAOYSA-N	406.401	8.432	10	50	HKCA	
Cc1c(C(=O)O)cc(-c2ccc(Br)cc2)n1-c1cccc(C(F)(F)F)c1	4237720	ZYRFSMPEHOQTDJ-UHFFFAOYSA-N	424.216	5.932	10	50	HKCA	
CC(C)OP(=O)(OC(C)C)[C@@H](Nc1ccc2ccccc2c1)c1ccccc1O	4006089	WWSAFILADYCNJW-HSZRJFAPSA-N	413.454	6.699	10	50	HKCA	
CCOc1cccc(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1O	35999610	QEJOOLDERKEIGD-QGZVFWFLSA-N	411.933	5.214	10	50	HKCA	
CN(C)c1ccc([C@H]2N=NC(C3C(=O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1	103465868	VAPQWATXDJERSL-RCZVLFRGSA-N	421.500	5.623	10	50	HKCA	
COc1ccc(Cl)cc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCC2	920880	ORFURELOPGAJIN-UHFFFAOYSA-N	416.930	5.665	10	50	HKCA	
COc1ccc(O)c(CN2CCC(c3[nH]ncc3-c3ccc4ccccc4c3)CC2)c1	12246146	QFSRGPXOVCUYGP-UHFFFAOYSA-N	413.521	5.324	10	50	HKCA	
CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2cccc(C)c2)SC1=S	4725631	GTHUNVSMTDUPQQ-WOJGMQOQSA-N	403.956	5.449	10	50	HKCA	
COc1ccc(N2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)cc1	957039	WYMQFJKSBIBNQA-UHFFFAOYSA-N	421.349	5.179	10	50	HKCA	
Oc1ccccc1CNCCCCCCCCCCCCNCc1ccccc1O	4760044	IAOWRIYZWUFKMM-UHFFFAOYSA-N	412.618	5.878	10	50	HKCA	
CCN(CC)c1ccc(/C=C\c2onc(C)c2[N+](=O)[O-])c(OCc2ccccc2)c1	4821008	JLZNBPYQISLRQT-OWBHPGMISA-N	407.470	5.487	10	50	HKCA	
CCc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(N(C)C)cc3)C2)cc1	4981771	QKOOKLBNNCVCPU-RUZDIDTESA-N	414.509	5.579	10	50	HKCA	
COc1ccc([C@@H](NC(=O)c2cccc(OC)c2)c2c(O)ccc3ccccc23)cc1	1169937	ACBKBFVYIWTPOR-RUZDIDTESA-N	413.473	5.082	10	50	HKCA	
CCN(CC)c1ccc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc23)cc1	5840560	LQHFYOHONIWKND-UHFFFAOYSA-N	405.929	6.640	10	50	HKCA	
COCCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S	22109481	RYKDAXVLFIVFEL-OQLLNIDSSA-N	414.335	5.101	10	50	HKCA	
CSc1ccc([C@@H](Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1	15016652	XGXDLULMEQQWTN-JOCHJYFZSA-N	401.535	5.876	10	50	HKCA	
O=C(O)c1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1	16193112	PHWGSZUKVYVWON-AUWJEWJLSA-N	410.303	5.097	10	50	HKCA	
CC1=C[C@@H](/N=N/c2ccccc2[N+](=O)[O-])C(=N)[C@H](/N=N/c2ccccc2[N+](=O)[O-])C1=N	137695676	GMJVNQZGAAVHPY-MCIKBKBHSA-N	420.389	5.107	10	50	HKCA	
COc1ccc(N2[C@H](c3ccccc3)O[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1	252428178	SIDWUTWAPFJZCA-FCEKVYKBSA-N	407.513	6.713	10	50	HKCA	
CCN(CC)c1ccc(/C=C2\C(=O)N(c3cccc4ccccc34)C(=O)N=C2O)cc1	22589682	IOSITGROHHEPAU-PGMHBOJBSA-N	413.477	5.193	10	50	HKCA	
CCOC(=O)c1cc(/C=C\c2sc3ccccc3[n+]2C)c2sc3ccccc3n12	4531266	HOJRLCKWEMQNGY-UHFFFAOYSA-N	419.551	5.540	10	50	HKCA	
COc1ccc([C@@H]2Nc3ccc(Br)cc3[C@@H]3C=CC[C@H]32)cc1[N+](=O)[O-]	13389206	KVGKTBJNHOCAGT-LPMFXHHGSA-N	401.260	5.192	10	50	HKCA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2	222364792	KOLACZLVBICEFL-SULFGKICSA-N	417.509	5.436	10	50	HKCA	
O=C(C(=O)c1ccc(-c2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1)c1ccccc1	2831601	OQKYZFOKCSZIOG-UHFFFAOYSA-N	418.448	5.485	10	50	HKCA	
C/C(Nc1ccccc1C)=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F	100094198	HRWSZQSDIUSKQF-VBKFSLOCSA-N	416.428	5.256	10	50	HKCA	
O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2c(CN3CCCC3)c(O)ccc12	944812	BJRIMGQBYRRCGW-UHFFFAOYSA-N	423.818	5.434	10	50	HKCA	biogenic
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCCC1	101685604	RFEXQEHPRFZKIS-DPLHUUCSSA-N	417.509	5.438	10	50	HKCA	
O=C(Cc1ccccc1)N[C@@H](c1ccccc1Cl)c1c(O)ccc2ccccc12	2870313	CIFHGWKIDSYWIS-VWLOTQADSA-N	401.893	5.647	10	50	HKCA	
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1Nc1ccc(/N=N/c2ccccc2)cc1	4981822	TYZXZZUTXWYOPW-OCOZRVBESA-N	413.393	6.815	10	50	HKCA	
O=C(Cc1ccccc1)N[C@H](c1ccc(Cl)cc1)c1ccc2cccnc2c1O	855780	QKUARQZZQSNWOP-JOCHJYFZSA-N	402.881	5.042	10	50	HKCA	
O=C(Cc1ccccc1)N[C@@H](c1ccc(Cl)cc1)c1c(O)ccc2ccccc12	2873318	UANYQOUDIMIUKC-VWLOTQADSA-N	401.893	5.647	10	50	HKCA	
Cn1c(=O)cc2c3c(c(Nc4cccc(C(F)(F)F)c4)ccc31)C(=O)c1ccccc1-2	2270031	MBSRTXDTSKVJRI-UHFFFAOYSA-N	420.390	5.512	10	50	HKCA	
COc1ccc2c(c1)S[C@@H](c1ccc3c(c1)OCO3)CCN2Cc1ccccc1O	12162911	WXCDLIBATKIVLO-HSZRJFAPSA-N	421.518	5.373	10	50	HKCA	
CC(C)(C)c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc2)cc1	991647	CLMXFIXMMPNFQC-UHFFFAOYSA-N	415.445	5.275	10	50	HKCA	
CC[C@H](C)N1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)C(O)=NC1=S	1157227	PXZUTVXRTQBYKI-HWQJWEFDSA-N	415.946	5.013	10	50	HKCA	
Cc1ccc(OCc2ccc(Cl)cc2Cl)c(/C=C2\SC(=S)NC2=O)c1	2811682	OOYFDWYOEHGOLD-APSNUPSMSA-N	410.347	5.370	10	50	HKCA	
Oc1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12	13616643	FDLQGUXJBVXSPT-UZLBHIALSA-N	417.317	6.003	10	50	HKCA	
CN1c2ccccc2-c2ccccc2[C@]12C=Cc1cc(/N=N/c3ccccc3)ccc1O2	4737182	WCNFPNBDBFSQKE-SADVANARSA-N	415.496	7.477	10	50	HKCA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C(=O)C[C@]4(C)[C@H]3CC[C@@]12C	257348183	BYSWDNBNMZHMHK-QGAGPTKBSA-N	400.647	6.856	10	50	HKCA	
Oc1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccco3)=NN21	5716150	IUKUBAILIDRNDQ-OXQOHEQNSA-N	401.249	5.534	10	50	HKCA	
Cc1cc(NCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)ccc1Cl	334160705	KOKIILPLIWOPKU-WCTLISOUSA-N	400.956	5.475	10	50	HKCA	
Oc1c([C@H](Nc2ccccn2)c2cccc(OC3CCCC3)c2)ccc2cccnc12	2868404	GLUBUPGDNWUQTD-XMMPIXPASA-N	411.505	5.858	10	50	HKCA	
CCCCC(=O)N[C@@H](c1ccc(N(CC)CC)cc1)c1ccc2cccnc2c1O	2998195	WTVLPUWOVVAQKG-QHCPKHFHSA-N	405.542	5.182	10	50	HKCA	
COc1ccc2c(c1)S[C@H](c1ccc(OC)c(C)c1)CCN2Cc1cn(C)nc1C	14984188	JXVLCTGQODIKTF-QHCPKHFHSA-N	423.582	5.298	10	50	HKCA	
Cc1oc2c(CN3CCCC[C@H]3C)c(O)ccc2c(=O)c1-c1nc2ccccc2s1	19794746	GTULVKNEFCCPIH-CQSZACIVSA-N	420.534	5.458	10	50	HKCA	biogenic
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(OC(=O)c2ccccc2Cl)c1	101719099	JQEYHLYRDIUMKS-RCCKNPSSSA-N	416.864	5.365	10	50	HKCA	
O=C1c2ccccc2-c2onc3c(Sc4ccccc4)cc(N4CCOCC4)c1c23	1429469	HAOSCQVYSNINAB-UHFFFAOYSA-N	414.486	5.027	10	50	HKCA	
Cc1cccc(N[C@H](c2ccc(Br)cc2)c2ccc3cccnc3c2O)n1	4164771	ZEGBYJZQTIPKGK-HXUWFJFHSA-N	420.310	5.608	10	50	HKCA	
O=C1/C(=C\C=C\c2ccccc2Cl)SC(=S)N1c1ccc([N+](=O)[O-])cc1	4524120	ZIBPTSFCJXVTRF-FWPHUCDGSA-N	402.884	5.210	10	50	HKCA	
COc1ccc(C(=O)N[C@@H](c2ccccc2OC)c2c(O)ccc3ccccc23)cc1	2978433	PQZYFIHOABIQOJ-VWLOTQADSA-N	413.473	5.082	10	50	HKCA	
CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)SC1=S	5413997	BLMVCOIRBAKPBI-XSFVSMFZSA-N	419.575	5.459	10	50	HKCA	
CCNC(=O)c1ccc2c(c1Sc1ccc(Cl)cc1)C(=O)c1ccccc1C2=O	12412045	UMTVHEUTXMZZQG-UHFFFAOYSA-N	421.905	5.016	10	50	HKCA	
O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@@H]21	13450207	MCIYJCSAOJOHTR-LEEZEASISA-N	411.457	5.111	10	50	HKCA	
COc1ccc(/C=C2/SC(=S)N(c3ccc(Br)cc3C)C2=O)cc1	9310380	OKLRFLKCNZIKCP-MHWRWJLKSA-N	420.353	5.172	10	50	HKCA	
N=C1/C(=C/c2ccc(Cl)cc2Cl)C(=O)N=C2SC(C3CCCCC3)=NN12	4724747	CBZGQDPJHRJIEU-YSWPFZHPSA-N	407.326	5.193	10	50	HKCA	
CC(C)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S	5613872	PZFTVJAZJWHCHQ-DEDYPNTBSA-N	419.575	5.397	10	50	HKCA	
CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1	1749747	UHNDJAXUINMSNA-AQTBWJFISA-N	402.972	5.592	10	50	HKCA	
CCCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1)Nc1ccccc1-2	2911997	UNZDSVQJUOWNMO-NRFANRHFSA-N	421.570	5.390	10	50	HKCA	
Cc1ccc(C)c(N=Nc2cc(C)c(N=Nc3c(O)ccc4ccccc34)cc2C)c1	242575026	NPGIHFRTRXVWOY-UHFFFAOYSA-N	408.505	8.610	10	50	HKCA	in-vitro
COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Br)c1)N2	111478727	DNPKSKJFPIKADE-QWQRMKEZSA-N	418.718	5.716	10	50	HKCA	
COc1cccc(CN2CCC(c3[nH]ncc3-c3ccc4ccccc4c3)CC2)c1O	12150932	CLMAUKSQLVCFBM-UHFFFAOYSA-N	413.521	5.324	10	50	HKCA	
CN1C(=O)/C(=C\c2cccc(OCCCOc3ccccc3Cl)c2)SC1=S	6578282	SGHKRQNIWLNLAX-QGOAFFKASA-N	419.955	5.019	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	16667352	JNKRGBXMDYOORE-JLPGSUDCSA-N	422.463	5.485	10	50	HKCA	
Fc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Br)cc1)N3C[C@H]1CC=C[C@H]21	247512897	IVLXELQAFLPJBS-YBVJTHMASA-N	422.341	6.483	10	50	HKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(OC3CSC3)c1)N2	16399501	SGDGWJYKGHLMDK-GQIGUUNPSA-N	413.926	5.359	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C/C=C(\Br)c2ccccc2)SC1=S	22309957	BDHRTZQLODECCK-OZFCMSLCSA-N	416.365	5.680	10	50	HKCA	
CC(=O)Oc1ccc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc1Br	2878863	SLEUQVQMJMMSJD-RIYZIHGNSA-N	419.658	5.009	10	50	HKCA	
CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc(OC3CSC3)c1)N2	113355161	DHDYXANJRQUVLF-TXTKFYIRSA-N	407.535	5.184	10	50	HKCA	
CCOc1ccccc1N1CCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1	4980609	TUMZCBSXASHDQJ-UHFFFAOYSA-N	424.629	5.708	10	50	HKCA	
CCC1=NN2C(=N)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N=C2S1	31849103	ISANCKYZSXDAOC-TVQOXHERSA-N	419.293	5.283	10	50	HKCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)C(O)=NC1=S	1157226	PXZUTVXRTQBYKI-MBNTZHJCSA-N	415.946	5.013	10	50	HKCA	
O=[N+]([O-])c1cccc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)c1	5065737	UHSSEKBLOXZQBL-IBGZPJMESA-N	406.829	5.099	10	50	HKCA	
CN(C)c1ccc([C@@H]2N=NC(C3C(=O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1	103465871	VAPQWATXDJERSL-DHLKQENFSA-N	421.500	5.623	10	50	HKCA	
COc1cc2c(cc1OC)CN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)CC2	4989080	RHZGNLHTHGXWSX-UHFFFAOYSA-N	411.586	5.563	10	50	HKCA	
CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(N(C)C)cc1)O2	5928487	HEFQRGCNDQPLNT-RSXGOPAZSA-N	413.521	5.394	10	50	HKCA	
Cc1cccc(COc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)c1	2852209	BNZQEYRWGMRXKZ-PXLXIMEGSA-N	417.555	5.980	10	50	HKCA	
Cc1ccnc(N[C@H](c2ccc3ccc(C)nc3c2O)c2c(F)cccc2Cl)c1	15016651	SYYZYVVAJRRBMP-JOCHJYFZSA-N	407.876	5.946	10	50	HKCA	
Cc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)c1	33318163	IWFOBOJCBLNLGU-XDHOZWIPSA-N	422.487	5.569	10	50	HKCA	
COc1cccc(-c2ccc(O)c(CN[C@@H](Cc3ccccc3)c3ccccc3)c2)n1	299781776	XOJVWSHHMYEFOK-VWLOTQADSA-N	410.517	5.536	10	50	HKCA	
COC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C\c1ccc(Cl)c(Cl)c1	1163011	BSTSKKAJTLBLHS-LCYFTJDESA-N	406.240	5.010	10	50	HKCA	
CC(=O)N(/C=C/C=C/C=C1/SC(=S)N(Cc2ccccc2)C1=O)c1ccccc1	16102092	FPCSFEIRRCDMQE-BQYMSJPFSA-N	420.559	5.054	10	50	HKCA	
COc1ccccc1-c1coc2c(CN(CC(C)C)CC(C)C)c(O)ccc2c1=O	19790384	PFLGGWCZHAUBTH-UHFFFAOYSA-N	409.526	5.288	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCC1	101692909	PKONPQTXLYMGMV-VIZSFHNOSA-N	403.482	5.047	10	50	HKCA	
CC(=O)N(CC[C@]1(c2ccccc2)CCOC(C)(C)C1)Cc1ccc(N(C)C)cc1	3999270	IWHXLLSJJIZVCM-SANMLTNESA-N	408.586	5.018	10	50	HKCA	biogenic
O=C1N=C(Nc2ccc(F)cc2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	5376614	VDNAKSYRIMHPPV-WOJGMQOQSA-N	409.398	5.076	10	50	HKCA	
O=c1c(-c2ccc(Cl)cc2Cl)coc2c(CN3CCCCCC3)c(O)ccc12	19789604	BFHHVFRLXHSMES-UHFFFAOYSA-N	418.320	5.848	10	50	HKCA	
CC[C@H](C)c1ccccc1OCCOc1ccccc1/C=C1\SC(=S)NC1=O	22228943	ASLFECDDMLBLEM-CPOQMQJTSA-N	413.564	5.147	10	50	HKCA	
CCN1C(=O)/C(=C\c2ccc(OCc3c(Cl)cccc3Cl)cc2)SC1=S	13897962	OXCOTGCSTPIAKY-LICLKQGHSA-N	424.374	5.794	10	50	HKCA	
CSc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1	16267606	LUYKSNXKZHLLKN-GDNBJRDFSA-N	422.394	5.577	10	50	HKCA	
COc1ccccc1[C@@H](CCNCc1ccc(N(C)C)cc1)[C@@H]1CCOC(C)(C)C1	3999396	UQIXJXNXIKMAAG-GGAORHGYSA-N	410.602	5.230	10	50	HKCA	biogenic
CC[C@H](C)Oc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1Br	4649398	LKUMCYYTYFPFIC-HIXWQLQUSA-N	413.315	5.433	10	50	HKCA	
O=C(CC1(c2ccccc2)C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1	15635834	DRUKWYQPEBYXGZ-UHFFFAOYSA-N	423.390	5.051	10	50	HKCA	
O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1Cc1cccnc1	1104099	YEPCQOPHCHKIPA-ZDLGFXPLSA-N	412.923	5.396	10	50	HKCA	
CN(C)c1ccc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc1Br	2292655	SOMGBKDKVKQBFH-NTEUORMPSA-N	404.691	5.150	10	50	HKCA	
CN(Cc1ccccc1)Cc1c(O)ccc2c(=O)c(-c3ccccc3Cl)coc12	19791814	BECQZFYUKOAZDP-UHFFFAOYSA-N	405.881	5.451	10	50	HKCA	biogenic
CCOc1cccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)c1O	12208610	MZICHQVVISWFTM-NRFANRHFSA-N	405.542	5.088	10	50	HKCA	
CC[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)OCc1ccccc1	1778904	NMNPWPKAPNTOSM-QHCPKHFHSA-N	414.457	5.361	10	50	HKCA	
CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)SC1=S	5112878	DSIHFKDLUMTZQE-LICLKQGHSA-N	407.919	5.279	10	50	HKCA	
CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)SC1=S	6470670	KLRAZRDEHNHIQG-LICLKQGHSA-N	424.374	5.794	10	50	HKCA	
Cc1cccc(N[C@@H](c2ccc([N+](=O)[O-])cc2)c2ccc3ccc(C)nc3c2O)n1	4164708	VKIROHYSILFCHR-NRFANRHFSA-N	400.438	5.062	10	50	HKCA	
Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccccc4Cl)o3)SC2=S)cc1	4859660	JELHFTFGKROALM-XDHOZWIPSA-N	411.935	6.314	10	50	HKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(I)cc3[C@H]3C=CC[C@H]32)cc1	844617	IASYTKQGFQJPHK-DAYGRLMNSA-N	418.234	5.026	10	50	HKCA	
O=C1C(=Cc2ccc(Cl)s2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1	1151505	QRVGEXUPBWIJEG-UHFFFAOYSA-N	424.934	5.150	10	50	HKCA	
COc1ccc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc1Br	1159921	MRLYBUBLKPUXRV-YBEGLDIGSA-N	420.353	5.172	10	50	HKCA	
COc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@@H]21	20228758	WUTTZCNAGSDZKM-IIDMSEBBSA-N	401.260	5.192	10	50	HKCA	
Cc1ccccc1-n1c(C)cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1C	22310151	AAKCOGXPMBHTGT-HMAPJEAMSA-N	418.587	5.804	10	50	HKCA	
Oc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC(Cc2ccccc2)CC1	12329187	ZUBWBRWDCOFKED-UHFFFAOYSA-N	401.506	5.243	10	50	HKCA	
COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2ccc(SC)cc2)cc1	16115264	LJOLRJUESUFUHT-JWGURIENSA-N	400.503	5.252	10	50	HKCA	
CC(=C\c1cc(Cl)ccc1O)/C=C1/SC(=S)N(Cc2ccccc2)C1=O	5612443	BXWTZAIDGCXROD-BUHHDHKDSA-N	401.940	5.393	10	50	HKCA	
Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(Oc4ccccc4)cc2)C3=O)cc1	1170372	UZOBSCGFLQJJNM-UHFFFAOYSA-N	422.440	5.654	10	50	HKCA	
COc1ccc([C@H]2CC(=O)Oc3c2c2nc4ccccc4nc2c2ccccc32)cc1O	217905820	MVTAORQBJXMKBN-QGZVFWFLSA-N	422.440	5.091	10	50	HKCA	biogenic
Cc1ccccc1/N=N/c1ccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c(C)c1	4016540	FACJWOZXDZHKIB-DCTYMBCZSA-N	413.565	7.660	10	50	HKCA	
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1	1157702	JQNMQXIFDUAOQK-CIAFOILYSA-N	412.445	5.040	10	50	HKCA	
CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)SC1=S	4693289	DHIXCZXCJNTLHJ-LICLKQGHSA-N	407.919	5.279	10	50	HKCA	
O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21	4090822	MCIYJCSAOJOHTR-ZYKOEDHHSA-N	411.457	5.111	10	50	HKCA	
COC(=O)c1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCCC3)cc1	1141554	WOYFHXPZURVRSF-UHFFFAOYSA-N	424.522	5.179	10	50	HKCA	
O=C1/C(=C\C=C\c2cccc(Br)c2)SC(=S)N1Cc1ccccc1	9310539	OAJODVCUXDWSQI-WHORLJIGSA-N	416.365	5.407	10	50	HKCA	
CC1=NN(c2ccc3ccccc3c2)C(=O)/C1=C\c1ccccc1OCc1ccccc1	15016364	XMPNIJKAFONFBU-ITYLOYPMSA-N	418.496	6.225	10	50	HKCA	
CCCC[Sn](CCCC)(CCCC)c1cnc(SC)s1	169822386	DEJBNAXALAZNEF-UHFFFAOYSA-N	420.276	5.921	10	50	HKCA	
CCN1C(=O)/C(=C\c2ccccc2OCc2cccc3ccccc23)SC1=S	5112003	ZPHOFOIMECOLEM-KGENOOAVSA-N	405.544	5.640	10	50	HKCA	
COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCc1cccc2ccccc12	13517467	ZAHILMKREZFVAI-FYJGNVAPSA-N	421.543	5.258	10	50	HKCA	
CCOc1cc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)ccc1OC	1169061	ZUOOFZJZQYFZQW-QHCPKHFHSA-N	415.493	5.253	10	50	HKCA	
Cc1ccc(N2C(=O)/C(=C/c3cccc(OC(=O)c4ccco4)c3)SC2=S)cc1	1117435	FSYCBEIKQISMDU-UYRXBGFRSA-N	421.499	5.213	10	50	HKCA	
O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC(=S)N1Cc1ccccc1	1207067	ZGUWFKGJYBMVDW-UNOMPAQXSA-N	422.487	5.256	10	50	HKCA	
CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN(CC)CC)c1O	1230866	WPKYIRQWHZSCGE-UHFFFAOYSA-N	408.523	5.180	10	50	HKCA	biogenic
CN(C)c1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2Cl)cc1[N+](=O)[O-]	9720980	OFSNAXCFBNCPCD-OAQYLSRUSA-N	422.872	5.085	10	50	HKCA	
CCCCNC1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1	11840440	RIHZYYWHZLUZML-UHFFFAOYSA-N	419.491	5.316	10	50	HKCA	
Cc1ccc(S(=O)(=O)Nc2c(Cl)c(Cl)c(O)c(Cl)c2Cl)cc1	16779988	SFLFNKBWYQLTKB-UHFFFAOYSA-N	401.098	5.115	10	50	HKCA	
Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	22445591	YWZIODCWLMCMMW-UHFFFAOYSA-N	414.380	5.507	10	50	HKCA	
O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc2ccccc2c1	15746434	RQWGEUKYRLAQPC-QGOAFFKASA-N	424.572	5.131	10	50	HKCA	
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccc(Cl)cc1Cl	3003710	WKLGIAZKOFGJCY-AUWJEWJLSA-N	411.291	5.307	10	50	HKCA	
CC[C@H](C)c1ccccc1OCCOc1cccc(/C=C2\SC(=S)NC2=O)c1	5102436	AGPZARALFMYPHR-CPOQMQJTSA-N	413.564	5.147	10	50	HKCA	
O=C1N=C(O)/C(=C/c2cccc3ccccc23)C(=O)N1c1cccc(C(F)(F)F)c1	9042730	IUWFMZVOCMGFPY-WQRHYEAKSA-N	410.351	5.365	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1c1ccccc1	13426451	OUVKDNSZSHZDQN-LDADJPATSA-N	408.460	5.261	10	50	HKCA	
Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1	3861500	TVRGPOFMYCMNRB-UHFFFAOYSA-N	418.496	6.566	10	50	HKCA	biogenic,in-vitro
Cc1cc(-c2ccc(O)c(CN3CCN(c4ccccc4)CC3)c2)c2ccccc2n1	12218382	RVJWDMFHPKBBHB-UHFFFAOYSA-N	409.533	5.238	10	50	HKCA	
O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1c1ccccc1F	1159273	MQIABSHHOABQEZ-QPEQYQDCSA-N	400.283	5.244	10	50	HKCA	
CCOc1ccc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc1OC	1184901	XVTIDQOMNUCNHZ-HSZRJFAPSA-N	415.493	5.253	10	50	HKCA	
Cc1cccc(COc2c(Cl)cc(/C=C3\SC(=S)NC3=O)cc2Cl)c1	2813737	LWPLAGSFHJATHZ-NVNXTCNLSA-N	410.347	5.370	10	50	HKCA	
Oc1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12	4309636	SXCVFKLKDGHZRL-KNQAVFIVSA-N	411.288	5.941	10	50	HKCA	
Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)o1	13942979	PASWFDLKYHSHMR-UNOMPAQXSA-N	405.431	5.194	10	50	HKCA	
CN1C(=O)/C(=C\c2cc(/N=N/c3cccc(C(F)(F)F)c3)ccc2O)SC1=S	16671446	RGXQUSFSUBFUMO-HRAGIKTJSA-N	423.441	5.657	10	50	HKCA	
O=C1c2ccccc2C(=O)C1C1=C[C@H](c2ccccc2)[C@H](c2c[nH]c3ccccc23)N=N1	109648991	GTDANCICPJYRQQ-CJFMBICVSA-N	417.468	6.038	10	50	HKCA	
COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N2	111478231	QHMGZHAVBAQNRN-SEDUGSJDSA-N	419.264	5.515	10	50	HKCA	
O=C(CC1(c2ccccc2)C(=O)c2ccccc2C1=O)Nc1c(Cl)cccc1Cl	753764	GZTNJBXFXNDQIB-UHFFFAOYSA-N	424.283	5.339	10	50	HKCA	
CC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@H]32)c(OC(C)=O)c1	4571172	LZHKKEGNGAAPJH-LZCXECNNSA-N	413.473	5.517	10	50	HKCA	
CCOc1cc(CNc2ccc(O)cc2)cc(Cl)c1OCc1ccccc1F	679201	JXFLWDHNPACFED-UHFFFAOYSA-N	401.865	5.775	10	50	HKCA	
COc1ccc2c(c1)S[C@H](c1ccc(F)c(F)c1)CCN2CCCC(F)(F)F	12038026	RZXANPFPQLHKLK-SFHVURJKSA-N	417.443	6.359	10	50	HKCA	
Cc1ccc2ccc([C@@H](Nc3ccccn3)c3ccc(Cl)c(Cl)c3)c(O)c2n1	2822269	UKDGXYACBOKNRR-FQEVSTJZSA-N	410.304	6.152	10	50	HKCA	
O=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1c1ccc(Cl)cc1	1740591	VSUVQWWKEOZMIE-NTEUORMPSA-N	410.745	5.508	10	50	HKCA	
Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)SC2=S)c1	2834503	NPLHPEFVNGXRCT-UNOMPAQXSA-N	411.935	6.314	10	50	HKCA	
CC(/C=C1\SC(=S)N(c2cccc(Br)c2)C1=O)=C\c1ccccc1	8871604	VUOUYJYRMRAHGD-NEOBQEPSSA-N	416.365	5.801	10	50	HKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(I)cc3[C@H]3C=CC[C@@H]32)cc1	13632885	IASYTKQGFQJPHK-MPGHIAIKSA-N	418.234	5.026	10	50	HKCA	
CCCCc1ccc(C(=O)Nc2ccc(Cl)c3c2C(=O)c2ccccc2C3=O)cc1	4020109	MBKHWABDTAVEPZ-UHFFFAOYSA-N	417.892	5.710	10	50	HKCA	
O=C1/C(=C/C=C(\Br)c2ccccc2)SC(=S)N1c1ccccc1F	22309730	BLTQBRVQDILUBH-OAPQASQTSA-N	420.328	5.510	10	50	HKCA	
COc1cccc(C(=O)N[C@@H](/C=C/c2ccccc2)c2c(O)ccc3ccccc23)c1	2921387	DLQOOFHLGXPYRZ-PCQKWUTHSA-N	409.485	5.739	10	50	HKCA	
Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)SC2=S)cc1	3003670	CUBFLDXENMEOMG-JCMHNJIXSA-N	417.555	5.980	10	50	HKCA	
COc1ccc2c(c1)S[C@H](c1ccc3c(c1)OCO3)CCN2Cc1ccsc1	12152694	AFRRGSWKIOQJCN-NRFANRHFSA-N	411.548	5.729	10	50	HKCA	
CCOc1ccc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)c(OCC)c1	16192936	SXZTVKHFHKUFJV-ZDLGFXPLSA-N	419.955	5.543	10	50	HKCA	
O=C(CCc1ccccc1)N[C@H](c1ccc(Cl)cc1)c1c(O)ccc2ccccc12	2813228	SZUBNWWCPNQEFW-AREMUKBSSA-N	415.920	6.037	10	50	HKCA	
COc1ccc(N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1	55543538	RMCQYBWYIYKNPV-UHFFFAOYSA-N	408.929	5.463	10	50	HKCA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1Br)[C@H]1CC=C[C@H]21	4309888	VUQBUKWYEPSWLI-NJSLBKSFSA-N	415.287	5.583	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)SC1=S	6973883	KIBBHTAVUGQTJJ-XDHOZWIPSA-N	421.499	5.359	10	50	HKCA	
COc1ccc2ccccc2c1/C=C1\SC(Nc2cccc(Cl)c2C)=NC1=O	8277346	MFSXPLLEROGIBY-NDENLUEZSA-N	408.910	5.893	10	50	HKCA	
O=S(=O)(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(F)cc1Cl	170593215	BFKBGOVNJMUUGJ-UHFFFAOYSA-N	403.287	5.057	10	50	HKCA	
Cc1ccc(Nc2cc(Br)c3ncnc4c3c2C(=O)c2ccccc2-4)cc1	752209	WFCKULAEWWPDHK-UHFFFAOYSA-N	416.278	5.656	10	50	HKCA	
CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccccc2Cl)SC1=S	2977282	VZRIUSHEZIKBEY-AQTBWJFISA-N	419.955	5.019	10	50	HKCA	
COc1cccc(C(=O)N[C@H](c2ccccc2OC)c2c(O)ccc3ccccc23)c1	2982196	BBEPCZYXOXPOOW-RUZDIDTESA-N	413.473	5.082	10	50	HKCA	
O=[N+]([O-])c1cccc([C@@H]2[C@@H]3CC=C[C@@H]3c3cc([N+](=O)[O-])cc4c3N2C[C@H]2CC=C[C@H]42)c1	4457758	CSBBIUMQTYQSLT-MSBWEVJISA-N	415.449	5.397	10	50	HKCA	
COc1cccc(/C=C2/C(=O)N(c3cccc(C)c3)N=C2C)c1OCc1ccccc1	13914219	VCSSXVOPQXCETK-XQNSMLJCSA-N	412.489	5.389	10	50	HKCA	
O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccc1	32694305	DSZYEXRJLSOYJJ-SAPNQHFASA-N	416.593	5.148	10	50	HKCA	
COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccccc1O)CC2	5010344	CMMRBJKEUPHUEY-DEOSSOPVSA-N	409.913	5.211	10	50	HKCA	
O=C1C[C@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C(=O)[C@H]21	250229888	DCRGAADTEDREEN-OSYIFQPNSA-N	421.456	5.061	10	50	HKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)c(NC(=O)c2ccco2)c1)c1ccco1	4996982	NXYCLHVBEWAKOA-OCEACIFDSA-N	400.394	5.793	10	50	HKCA	
CSc1ccc([C@H](Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1	15016653	XGXDLULMEQQWTN-QFIPXVFZSA-N	401.535	5.876	10	50	HKCA	
CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(Br)cc1	100485238	ZUPIMXQEABUXKY-RIYZIHGNSA-N	410.098	5.562	10	50	HKCA	
COc1ccc2c(c1)c(=O)oc1cc(OCc3cccc(Br)c3)ccc12	1164374	VQZLWZMEVICFGY-UHFFFAOYSA-N	411.251	5.296	10	50	HKCA	
COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCCc1ccccc1	666978	ZXURRZCKJFZHBV-QJOMJCCJSA-N	412.489	5.123	10	50	HKCA	
COc1ccc2c(c1)c(=O)oc1c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12	949214	YTRRFYYECCQKLB-UHFFFAOYSA-N	414.379	5.861	10	50	HKCA	
C[C@@H]1CCCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)C1	2667108	CQSQCZDCMNLKAV-CQSZACIVSA-N	406.507	5.007	10	50	HKCA	biogenic
CCCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)SC1=S	2678175	UJEXIJUHABEMGO-ZHZULCJRSA-N	413.564	5.276	10	50	HKCA	
CCN(CC)c1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c(OC)c1	15836285	FHRSKZKTAZCHRL-ODLFYWEKSA-N	416.930	5.436	10	50	HKCA	
COc1c(Cl)cc(Cl)cc1/C=C1/SC(=S)N(Cc2ccccc2)C1=O	2999658	QSEHFXNWKBICLU-OVCLIPMQSA-N	410.347	5.403	10	50	HKCA	
O=C1c2ccccc2C(=O)C1C1=C[C@@H](c2ccccc2)[C@H](c2c[nH]c3ccccc23)N=N1	109648987	GTDANCICPJYRQQ-NBGIEHNGSA-N	417.468	6.038	10	50	HKCA	
CCOc1cc(CNc2ccc(O)cc2)cc(Cl)c1OCc1ccc(Cl)cc1	2160150	WKSJZIFVDFSLPP-UHFFFAOYSA-N	418.320	6.289	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(NC(=O)c2cccc(Cl)c2)cc1	12576522	XOGKIEZPSNRRHK-HMAPJEAMSA-N	415.880	5.398	10	50	HKCA	
CCOc1cc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)ccc1OC	1169062	ZUOOFZJZQYFZQW-HSZRJFAPSA-N	415.493	5.253	10	50	HKCA	
Cc1ccc(N(Cc2c(O)ccc3ccccc23)C(=O)c2cccc([N+](=O)[O-])c2)cc1	2939711	RDJRPTITLFERQV-UHFFFAOYSA-N	412.445	5.609	10	50	HKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2	111478957	MKOFQTBORATOJG-AGKHESDQSA-N	404.691	5.627	10	50	HKCA	
Cc1oc2c(CN3CCCCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1	2667145	DPTXOIFVCFTEAY-UHFFFAOYSA-N	420.534	5.460	10	50	HKCA	biogenic
Cc1ccc(NC2=NC(=O)/C(=C/c3ccc(O)c(Br)c3)S2)cc1Cl	1202734	HMKVSWMXKCWMKZ-CHHVJCJISA-N	423.719	5.199	10	50	HKCA	
COc1cccc([C@@H]2CCN(Cc3cccc(OC)c3O)c3ccccc3S2)c1	12036247	PDLJXWZUCDILRK-QFIPXVFZSA-N	407.535	5.653	10	50	HKCA	
Oc1ccc(Br)cc1C1=NN(c2ccccc2)[C@H](c2ccc(F)cc2)C1	4808350	QWEMEWQJEZJVOO-FQEVSTJZSA-N	411.274	5.650	10	50	HKCA	biogenic
O=c1c(Oc2ccccc2)c(C(F)(F)F)oc2c(CN3CCCCC3)c(O)ccc12	19867786	WNSRLWJIDGAXRU-UHFFFAOYSA-N	419.399	5.296	10	50	HKCA	
CCn1c(/C=C/c2cn(Cc3ccccc3)c3ccccc23)nc2ccccc2c1=O	4419892	GGHOSSOPZCJVCM-WUKNDPDISA-N	405.501	5.590	10	50	HKCA	
O=C1c2ccccc2C(=O)C1C1=C[C@@H](c2ccccc2)[C@@H](c2c[nH]c3ccccc23)N=N1	109648981	GTDANCICPJYRQQ-CPJSRVTESA-N	417.468	6.038	10	50	HKCA	
CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1	1806752	OJMZBJKGZIPPBJ-AQTBWJFISA-N	402.972	5.592	10	50	HKCA	
O=C1/C(=C/c2ccccc2F)SC(=S)N1CNc1cccc(C(F)(F)F)c1	334160561	HJQCEJXBRPMREJ-NVNXTCNLSA-N	412.433	5.115	10	50	HKCA	
COC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(F)cc2Br)c1C	4237788	SXVYPHOMHOQRJX-UHFFFAOYSA-N	416.290	5.758	10	50	HKCA	
COc1ccc(N/C=C/C=C/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1	6296192	CQGIAKZJJVZZJA-DZNASLNGSA-N	408.548	5.121	10	50	HKCA	
O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1c1cccc(F)c1	1135860	QGALEDWDQNHBRP-MLPAPPSSSA-N	400.283	5.244	10	50	HKCA	
CCN1C(=O)/C(=C\c2cccc(OCc3cccc4ccccc34)c2)SC1=S	5102760	UFQISYGVFYFHFA-KGENOOAVSA-N	405.544	5.640	10	50	HKCA	
O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)SC(=S)N1c1cccc(C(F)(F)F)c1	8700747	DDTJKVLMTXOZKU-RIYZIHGNSA-N	410.398	5.019	10	50	HKCA	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2	146468002	VHSVKVWHYFBIFJ-LKBUQDJMSA-N	412.283	5.207	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1Cc1ccccc1	13801010	ZMDZCPNOJLUINF-XDHOZWIPSA-N	411.935	6.001	10	50	HKCA	
Cc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Br)cc1)N3C[C@@H]1CC=C[C@H]21	252428000	NGRNPJMUOOSRQA-LBUOEMMASA-N	418.378	6.652	10	50	HKCA	
COc1ccc2c(c1)S[C@@H](c1ccc3c(c1)OCO3)CCN2Cc1ccsc1	12152695	AFRRGSWKIOQJCN-OAQYLSRUSA-N	411.548	5.729	10	50	HKCA	
Cc1cccc(NCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)c1	334161167	VKJFCPSTLURVOL-YBEGLDIGSA-N	419.369	5.028	10	50	HKCA	
COc1ccc2c(c1)c(=O)oc1c(C)c(OCc3cc4c(cc3Cl)OCO4)ccc12	1152171	RTIJCASMABMYMC-UHFFFAOYSA-N	424.836	5.224	10	50	HKCA	
CCCCC[C@@H]1CCN2c3c1cc(C(=O)O)cc3[C@@H]1C=CC[C@@H]1[C@@H]2c1ccccc1	4008075	ANMAACIIBRSHFM-AQHVHYGPSA-N	401.550	6.673	10	50	HKCA	
Clc1ccc(OCCCc2nc(-c3ccc(-n4cccc4)cc3)no2)c(Cl)c1	3642555	BGBBITAWGYJHCI-UHFFFAOYSA-N	414.292	5.846	10	50	HKCA	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1	15685017	PVAQTRICAKHWDZ-UNOMPAQXSA-N	406.825	5.104	10	50	HKCA	
O=C(O)c1cc(Br)cc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21	16448012	JTSKVOSKMLKYDU-CKEIUWERSA-N	404.691	5.627	10	50	HKCA	
CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc12	19790366	UVDQHGNTHJYSAP-UHFFFAOYSA-N	421.415	5.035	10	50	HKCA	biogenic
O=C1c2ccccc2C(=O)C1C1=C[C@H](c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])N=N1	100561578	RXFMBVTZQDMTSR-AUSIDOKSSA-N	423.428	5.465	10	50	HKCA	
COc1cccc(C(=O)N[C@H](c2ccccc2Cl)c2c(O)ccc3ccccc23)c1	5105613	HLYWOINQHAUFTL-XMMPIXPASA-N	417.892	5.727	10	50	HKCA	
COc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OC(C)C	16192835	FHVSSXOTQOAPSX-WQRHYEAKSA-N	403.500	5.027	10	50	HKCA	
CCOc1ccccc1NC(=O)c1c(NCc2cccs2)sc2c1CCCC2	4155142	ZVXZLQKYNDFZRT-UHFFFAOYSA-N	412.580	5.952	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccc(Cl)c2C)c1C	22276314	VALDTVAMDXZMLG-STZFKDTASA-N	403.913	5.862	10	50	HKCA	
CCOC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CC/C3=C/c1ccco1	4785037	HTFNUQUBLSHHEW-QXMHVHEDSA-N	406.463	5.395	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCCC1	222259650	RFEXQEHPRFZKIS-ZFGGDYGUSA-N	417.509	5.438	10	50	HKCA	
CC(C)CC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1c(O)ccc2ccccc12	2814570	VNRNBUTVWGGSNR-JOCHJYFZSA-N	402.321	6.104	10	50	HKCA	
O=C(Cc1ccccc1)N[C@H](c1ccc(Cl)cc1)c1c(O)ccc2ccccc12	2873319	UANYQOUDIMIUKC-RUZDIDTESA-N	401.893	5.647	10	50	HKCA	
CC[C@@H](C)Oc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1Br	4649397	LKUMCYYTYFPFIC-IIMQCXAKSA-N	413.315	5.433	10	50	HKCA	
CCC[C@]1(O)[C@@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C	245296111	KSIZUTVDJYRPBL-BPHHYWDRSA-N	409.618	5.008	10	50	HKCA	
COc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2c(O)ccc3ccccc23)cc1	2978592	RWIZVIYUODONSA-XMMPIXPASA-N	417.892	5.727	10	50	HKCA	
CC(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21	245232093	POHNNZIHPZIYMQ-PDLBJYQGSA-N	412.489	5.692	10	50	HKCA	
O=C1/C(=C/c2ccc(Br)o2)SC(=S)N1c1cccc(Cl)c1	1206964	NQIXXKFXLGNJLF-XFFZJAGNSA-N	400.706	5.101	10	50	HKCA	
CC(C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S	2280554	RAVCGFIAIJFNBI-UNOMPAQXSA-N	423.538	5.288	10	50	HKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2	111478868	DVJSXCPNEHBBTO-PBFPGSCMSA-N	404.691	5.627	10	50	HKCA	
CC(=O)N1c2ccc3ccccc3c2[C@@H]2C=CC[C@H]2[C@H]1c1ccc(Br)cc1	253981754	QXFVAFMBSIXVEP-PQNGQFLHSA-N	418.334	6.370	10	50	HKCA	aggregator
COc1ccc(N2CCN(Cc3ccc4ccc5cccc6ccc3c4c56)CC2)cc1	19632595	IGFURPCMOYDTMX-UHFFFAOYSA-N	406.529	5.915	10	50	HKCA	
C[C@@H](Oc1cccc(Br)c1)c1nc(-c2ccc(-n3cccc3)cc2)no1	1423480	HWTUQYQMLWVDJH-CQSZACIVSA-N	410.271	5.430	10	50	HKCA	
COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2CC(=O)c1ccccc1	2346765	BGXIFFNIHLYEEQ-UHFFFAOYSA-N	413.589	6.153	10	50	HKCA	
Cc1ccccc1C(=O)C[C@H](c1ccccc1)C1(Cl)C(=O)c2ccccc2C1=O	3123126	GIUYTLHYEURICC-OAQYLSRUSA-N	402.877	5.408	10	50	HKCA	
COc1ccc([C@@H](NC(=O)CCc2ccccc2)c2c(O)ccc3ccccc23)cc1	801050	LWUJPESXUWWCNS-HHHXNRCGSA-N	411.501	5.392	10	50	HKCA	
Cc1cccc(N[C@H](c2ccc([N+](=O)[O-])cc2)c2ccc3ccc(C)nc3c2O)n1	4164709	VKIROHYSILFCHR-OAQYLSRUSA-N	400.438	5.062	10	50	HKCA	
Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)SC2=S)cc1	16193284	IEIMQIVWYRUZIA-UNOMPAQXSA-N	421.499	5.359	10	50	HKCA	
CCOc1cc([C@@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)ccc1O	19849871	YYVXSAJIUCJTPC-HSZRJFAPSA-N	415.493	5.258	10	50	HKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1cccc(OC3CSC3)c1)N2	230014275	SGDGWJYKGHLMDK-QINHECLXSA-N	413.926	5.359	10	50	HKCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)SC1=S	2812007	PGVVABTZTDYFJI-KAECEXQPSA-N	405.629	5.987	10	50	HKCA	
Cc1ccc(NC(=O)c2ccc3nc4c5ccccc5c5ccccc5c4nc3c2)cc1	4697728	FBYUZPNMUUMCEI-UHFFFAOYSA-N	413.480	6.650	10	50	HKCA	
CC(C)(C)c1cc(CN2CCN(C/C=C/c3ccccc3)CC2)c(O)c(C(C)(C)C)c1	19633738	YPVCQKVQWMCQOP-JLHYYAGUSA-N	420.641	5.818	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCC1	101693721	AJAVTJKZCKBOLQ-VIZSFHNOSA-N	403.482	5.047	10	50	HKCA	
O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(Oc2ccc(F)cc2)cc1Cl	1775976617	SEEQQVMWROEWTF-XDHOZWIPSA-N	416.905	5.728	10	50	HKCA	
O=C1/C(=C\c2ccc(F)c(Br)c2)SC(=S)N1C1CCCCC1	2119872	NDULLRIWYZJHML-NTEUORMPSA-N	400.338	5.122	10	50	HKCA	
CCOc1ccc(CNc2sc3c(c2C(=O)Nc2ccc(OC)cc2)CCC3)cc1	2837894	CSHROOQTNOHMQZ-UHFFFAOYSA-N	422.550	5.509	10	50	HKCA	
CN1/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)Sc2ccc(Cl)cc21	16157399	SPOGOSMNNVLAQE-BMRADRMJSA-N	404.969	5.112	10	50	HKCA	
Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)SC2=S)c1	2916265	FCGUSBLGZMOQJM-UNOMPAQXSA-N	421.499	5.359	10	50	HKCA	
O=C1/C(=C/c2ccccc2Cl)SC(=S)N1c1ccc(Cl)cc1Cl	3460756	JZOBUKUXXRBIIU-AUWJEWJLSA-N	400.739	6.053	10	50	HKCA	
CCOCc1cc(CN[C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)ccc1OC	14976801	QNZLODMQAFNMGN-HSZRJFAPSA-N	419.569	5.201	10	50	HKCA	
CC(C)c1ccccc1Oc1c(C(F)(F)F)oc2c(CN(C)C)c(O)ccc2c1=O	19792858	HDRPIWHCQBKGMG-UHFFFAOYSA-N	421.415	5.495	10	50	HKCA	
COC(=O)c1cc(-c2ccc(Br)cc2)n(-c2cccc(Cl)c2C)c1C	4237811	HVPIJAMRYCKSRG-UHFFFAOYSA-N	418.718	5.964	10	50	HKCA	
S=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccc(Cl)cc2)CC1	1154005	OAMWDEYJHYXFLV-UHFFFAOYSA-N	417.361	5.751	10	50	HKCA	
CCCCc1ccc(NC(=O)CSc2ccc(NCc3ccccc3O)cc2)cc1	2544546	ZEIWYNNKHALKCG-UHFFFAOYSA-N	420.578	6.078	10	50	HKCA	
COc1ccc(CNc2sc3c(c2C(=O)Nc2ccccc2OC)CCCC3)cc1	2838409	WGCKIWDHUJSXOT-UHFFFAOYSA-N	422.550	5.509	10	50	HKCA	
CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=C/c1ccc(N(C)C)cc1	4046342	PPRRPBWYTHDAKP-XDHOZWIPSA-N	422.941	5.336	10	50	HKCA	
Cc1nn(-c2ccc(Br)cc2)c(C)c1/N=N/c1ccc(Cl)c(Cl)c1	17070456	ZNZAJZDWMKIKJW-QURGRASLSA-N	424.129	6.974	10	50	HKCA	
CC(C)C1=NN2C(=N)/C(=C/c3ccc(-c4ccc(F)c(Cl)c4)o3)C(=O)N=C2S1	4643896	JKCPEQIRJUXCGR-YTDNRYEMSA-N	416.865	5.014	10	50	HKCA	
Oc1c([C@@H](Nc2ccccn2)c2ccccc2Br)ccc2cccnc12	2470329	YZHVIFXNIMXFGO-FQEVSTJZSA-N	406.283	5.299	10	50	HKCA	
O=C(CCc1ccccc1)N[C@@H](c1ccc(Cl)cc1)c1ccc2cccnc2c1O	4873197	YBGYATYBQKVXTK-QHCPKHFHSA-N	416.908	5.432	10	50	HKCA	
Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccc2ccccc12	1127822	WBSFROGDNOTYDQ-XQNSMLJCSA-N	407.473	5.345	10	50	HKCA	
O=C(O)c1cccc(N2C(=O)/C(=C\c3cccc(Cl)c3Cl)SC2=S)c1	9304764	XGQFOFWOFSQWGY-MDWZMJQESA-N	410.303	5.097	10	50	HKCA	
Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1-c1ccccc1	628526	DULCIWYXQWPJPW-UHFFFAOYSA-N	418.547	5.327	10	50	HKCA	
CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2	4959601	VHSVKVWHYFBIFJ-DGCWBMGLSA-N	412.283	5.207	10	50	HKCA	in-vitro
Cc1oc2c(CN3CCCC[C@@H]3C)c(O)ccc2c(=O)c1-c1nc2ccccc2s1	19794747	GTULVKNEFCCPIH-AWEZNQCLSA-N	420.534	5.458	10	50	HKCA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C	257348181	BYSWDNBNMZHMHK-KZECIMMFSA-N	400.647	6.856	10	50	HKCA	
CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C/c1ccc(-c2ccccc2F)o1	334163275	NITSMXFPZCDDIK-LFIBNONCSA-N	424.815	5.243	10	50	HKCA	
COc1ccc(/C=C2/SC(=S)N(C(C)C)C2=O)cc1COc1ccc(F)cc1	20602357	OBMNMYOGMPJMIJ-YBFXNURJSA-N	417.527	5.023	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)SC1=S	2989918	KIBBHTAVUGQTJJ-UNOMPAQXSA-N	421.499	5.359	10	50	HKCA	
CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCc1ccccc1Cl	13940017	DBTNUNYVQSVOBU-WOJGMQOQSA-N	419.955	5.149	10	50	HKCA	
O=C(Oc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1)c1ccccc1	2897155	PXCROHCONFLISP-HMMYKYKNSA-N	417.511	5.312	10	50	HKCA	
CC[C@H](C)N1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)SC1=S	2812009	PGVVABTZTDYFJI-IGWPVBGESA-N	405.629	5.987	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)SC1=S	2989282	NIPCMJRSODUAIK-UNOMPAQXSA-N	421.499	5.359	10	50	HKCA	
Cc1ccc(Nc2cc(N3CCCCC3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1	4981580	PGSBSYBKOXQJJB-UHFFFAOYSA-N	411.505	5.087	10	50	HKCA	
COc1ccc2c(c1)S[C@@H](c1ccc(OC)c(C)c1)CCN2Cc1cnn(C)c1C	12453067	UDLMFVUIYNUSTR-HSZRJFAPSA-N	423.582	5.298	10	50	HKCA	
Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12	13616598	HAPLZNNXHBWHKO-UZLBHIALSA-N	417.317	6.003	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc2cc(C)ccc2nc1N1CCCCC1	20109851	YJHAGNKURXPNKO-HAVVHWLPSA-N	410.521	5.340	10	50	HKCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(S)=NC2=O)cc1	1253937	MXYHDOOCMKAJAF-UNOMPAQXSA-N	421.547	5.227	10	50	HKCA	
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	100148099	JWGVFIICPZGYQA-GZTJUZNOSA-N	415.251	6.199	10	50	HKCA	
Cc1ccc(CN2C(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)SC2=S)cc1	1129722	QBHVDLIWQGYYDS-MTJSOVHGSA-N	419.575	5.199	10	50	HKCA	
Cc1cccc(N[C@@H](c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)n1	684022	HCXGCAWPVBLUSN-QFIPXVFZSA-N	400.438	5.062	10	50	HKCA	
O=C(CC[C@H]1CCCN(Cc2ccccc2O)C1)Nc1ccc(C(F)(F)F)cc1	15077736	UQUBODHSAYEYIB-MRXNPFEDSA-N	406.448	5.042	10	50	HKCA	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CNCc3ccc(O)c(O)c3)CCC[C@@]21C	254527580	MVEQVHMCOXYWCT-PFBJBMPXSA-N	407.598	6.021	10	50	HKCA	
COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Br)cc1)N2	111478277	DEADXKUXPPWZRI-QWQRMKEZSA-N	418.718	5.716	10	50	HKCA	
COc1ccccc1N1C(=O)/C(=C(\C)c2cccc(Br)c2)SC1=S	1165135	AHGVFLMOTFDODX-WJDWOHSUSA-N	420.353	5.254	10	50	HKCA	
CCCCC(=O)N[C@H](c1ccc(N(CC)CC)cc1)c1ccc2cccnc2c1O	2998196	WTVLPUWOVVAQKG-HSZRJFAPSA-N	405.542	5.182	10	50	HKCA	
COc1cccc(C(=O)N[C@@H](c2ccccc2Cl)c2c(O)ccc3ccccc23)c1	5105601	HLYWOINQHAUFTL-DEOSSOPVSA-N	417.892	5.727	10	50	HKCA	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N3C[C@H]1CC=C[C@@H]21	101114381	IXGVBQGFTCJTJG-QKZKXAEISA-N	414.461	5.187	10	50	HKCA	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N3C[C@@H]1CC=C[C@H]21	245231376	CJDVXNWSHASYPB-SLEIARFRSA-N	403.909	5.933	10	50	HKCA	biogenic
O=[N+]([O-])c1cccc([C@@H]2[C@@H]3CC=C[C@@H]3c3cc([N+](=O)[O-])cc4c3N2C[C@@H]2CC=C[C@@H]42)c1	167806460	CSBBIUMQTYQSLT-QCUMIWAISA-N	415.449	5.397	10	50	HKCA	
CN1C(=O)/C(=C\c2ccccc2OCCSc2ccc(Cl)cc2)SC1=S	6578311	WJZWPSOUHGTICP-SFQUDFHCSA-N	421.996	5.342	10	50	HKCA	
Cc1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3[C@@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21	252427999	NGRNPJMUOOSRQA-DXGKXZIESA-N	418.378	6.652	10	50	HKCA	
C/C(=C1/SC(=S)N(c2ccc(C)cc2C)C1=O)c1ccc(Br)cc1	2700384	KBMHFUXAPQYLEC-LGMDPLHJSA-N	418.381	5.862	10	50	HKCA	
CCOC(=O)[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)c1ccccc1	2976585	ACOQDERHDUSFQE-VWLOTQADSA-N	414.457	5.452	10	50	HKCA	aggregator
CCOc1ccc([C@@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1	2863263	HLIMAZXIHFPEFE-OAQYLSRUSA-N	405.885	5.589	10	50	HKCA	
COc1ccc2c(c1)S[C@@H](c1ccccc1OC)CCN2CCCC(F)(F)F	14985832	VXUADRHOXSRIPM-LJQANCHMSA-N	411.489	6.090	10	50	HKCA	
COc1ccc2c(c1)S[C@H](c1ccc3c(c1)OCO3)CCN2Cc1ccccc1O	12162904	WXCDLIBATKIVLO-QHCPKHFHSA-N	421.518	5.373	10	50	HKCA	
CC(=O)N1c2ccc3ccccc3c2[C@@H]2C=CC[C@H]2[C@@H]1c1ccc(Br)cc1	4832901	QXFVAFMBSIXVEP-LGVFNWMJSA-N	418.334	6.370	10	50	HKCA	aggregator
c1cc2c3c(cccc3c1)NC(c1ccc(C3Nc4cccc5cccc(c45)N3)cc1)N2	2990513	UIPCVJKRSFIVPJ-UHFFFAOYSA-N	414.512	7.065	10	50	HKCA	biogenic
COc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccccc2C)C1=O	1159692	HFZHAFQCNXBDHL-YBEGLDIGSA-N	420.353	5.172	10	50	HKCA	
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[C@H](c1cc(Br)ccc1O)N2	2269743	HUQQKHCPDVDHOZ-LJQANCHMSA-N	404.348	6.253	10	50	HKCA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21	13615521	RAURYULKSQUDIB-RVKKMQEKSA-N	401.260	5.192	10	50	HKCA	
Cc1ccc(COc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)cc1	4754649	SIPFRMLYKSFYCH-PXLXIMEGSA-N	417.555	5.980	10	50	HKCA	
O=C1/C(=C\c2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1c1ccc(Cl)cc1	1169886	BCDPERDUAALSBI-XMHGGMMESA-N	403.825	5.083	10	50	HKCA	
O=C1/C(=C\c2ccc(Cl)cc2Cl)SC(=S)N1C(=O)c1ccccc1F	408822718	SXZGLGFUIQBOIY-VGOFMYFVSA-N	412.294	5.174	10	50	HKCA	
O=C1C[C@H]2c3ccccc3[C@H]1[C@@H]1C(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C(=O)[C@@H]12	250229861	DCRGAADTEDREEN-KHAUPTNFSA-N	421.456	5.061	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(C)cc1	8435359	YRHOSSYRHUPJNW-YQVNGXGASA-N	422.484	5.613	10	50	HKCA	
Cc1ccc(NC(=O)CC2(c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1C	1065881	RJWPJYAQQSZBCA-UHFFFAOYSA-N	417.892	5.303	10	50	HKCA	
C[C@H]1CCCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)C1	2667107	CQSQCZDCMNLKAV-AWEZNQCLSA-N	406.507	5.007	10	50	HKCA	biogenic
COc1cc([C@@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC	13361797	OTACQGMJJDPBBO-VBHSOAQHSA-N	420.734	5.946	10	50	HKCA	biogenic
Cc1cccc(N[C@H](c2ccc3ccc(C)nc3c2O)c2c(F)cccc2Cl)n1	2978023	MDOMBJYHRLLVTB-JOCHJYFZSA-N	407.876	5.946	10	50	HKCA	
C=CC(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1	6205420	MXXVPCCKVUYGHS-QURGRASLSA-N	402.838	5.219	10	50	HKCA	
Fc1ccccc1[C@@H]1[C@@H]2CC=C[C@@H]2c2cc(Br)cc3c2N1C[C@@H]1CC=C[C@@H]31	169617347	FIVHFHLIFPNXEH-QRBDFFOJSA-N	422.341	6.483	10	50	HKCA	
Cc1ccc(-n2c(C)cc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c2C)cc1	2989134	ABCPWQRXKVXOLH-HYARGMPZSA-N	418.587	5.804	10	50	HKCA	
CCN1C(=O)/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)SC1=S	4620653	KSAMHQVYEGQHPO-YBFXNURJSA-N	412.967	5.564	10	50	HKCA	
COc1ccccc1[C@H](CCNCc1ccc(N(C)C)cc1)[C@@H]1CCOC(C)(C)C1	3999394	UQIXJXNXIKMAAG-FYYLOGMGSA-N	410.602	5.230	10	50	HKCA	biogenic
COc1ccc(N/C=C/C=C/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1	6296189	FCTVOIDLRCJQFI-QJHQSCACSA-N	422.575	5.164	10	50	HKCA	
CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C(=O)OC)o1	949197	UTFPHHWXGAOHHW-UHFFFAOYSA-N	418.445	5.371	10	50	HKCA	
CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cc(C)ccc2C)SC1=S	5672294	CTPSGSQJQXIPOG-DEDYPNTBSA-N	419.575	5.377	10	50	HKCA	
COc1ccc([C@H](CCNCc2ccc(N(C)C)cc2)[C@@H]2CCOC(C)(C)C2)cc1	3999373	VFGLKIPXEJOLJJ-RDGATRHJSA-N	410.602	5.230	10	50	HKCA	biogenic
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCC1	222302156	AJAVTJKZCKBOLQ-ZRCGQRJVSA-N	403.482	5.047	10	50	HKCA	
COc1ccc2c(c1)c(=O)oc1cc(OCc3cccc(C(F)(F)F)c3)ccc12	949215	KSXZSVZFFZWZOS-UHFFFAOYSA-N	400.352	5.553	10	50	HKCA	
Cc1cnc(C)c(-c2ccc(O)c(CNCC(c3ccccc3)c3ccccc3)c2)n1	19953564	UXUCTOZXVTZKMV-UHFFFAOYSA-N	409.533	5.388	10	50	HKCA	
Cc1cc(/C=C/c2ccc3cc(-c4ccccc4)ccc3[n+]2C)c(C)n1-c1ccccc1	95918023	LQHAEIUZFUKEKP-UHFFFAOYSA-N	415.560	6.909	10	50	HKCA	
COc1cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc(Br)c1OC	1205520	SKLVBNYSGCPGPY-NTUHNPAUSA-N	421.674	5.101	10	50	HKCA	
CCOC(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N3C[C@H]1CC=C[C@@H]21	101636797	AVJMLGPBLBABFW-PLNGWDEDSA-N	415.508	5.897	10	50	HKCA	
CC(C)OP(=O)(OC(C)C)[C@H](Nc1ccc2ccccc2c1)c1ccccc1O	2469044	WWSAFILADYCNJW-QHCPKHFHSA-N	413.454	6.699	10	50	HKCA	
CN(C)c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1	6136001	UPJHSOFKQIYLRR-UPVQGACJSA-N	421.903	5.787	10	50	HKCA	
C[C@H]1CN(c2ccc([N+](=O)[O-])c(C[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)C[C@@H](C)N1	22023122	XNKLWIDARJREHD-MHOASDCZSA-N	411.590	5.176	10	50	HKCA	
COc1ccc([C@H](NC(=O)c2cccc(OC)c2)c2c(O)ccc3ccccc23)cc1	1169936	ACBKBFVYIWTPOR-VWLOTQADSA-N	413.473	5.082	10	50	HKCA	
Cc1cccc(C)c1OCCn1cc(/C=C2\SC(=S)N(C)C2=O)c2ccccc21	15800340	NMIWQBLGZPOHOG-MOSHPQCFSA-N	422.575	5.168	10	50	HKCA	
Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)cc1	19893166	KXWUEAXYCNIRLA-XDHOZWIPSA-N	422.487	5.569	10	50	HKCA	
COc1cc([C@H]2CC(=O)Oc3c2c2nc4ccccc4nc2c2ccccc32)ccc1O	217887224	JCTCVEBOBAYBAW-QGZVFWFLSA-N	422.440	5.091	10	50	HKCA	biogenic
CCn1cc(/C=C2/C(=O)N(CCC3=CCCCC3)C(=S)N=C2O)c2ccccc21	1279942	ZUIMAIISWWXTDE-XMHGGMMESA-N	407.539	5.019	10	50	HKCA	
CN1/C(=C/C=C2/SC(=S)N(CCc3ccccc3)C2=O)C(C)(C)c2ccccc21	4782591	BMZQFNCMSYZEPQ-KVVJQUGZSA-N	420.603	5.285	10	50	HKCA	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(I)cc2[C@H]2C=CC[C@H]21	14477975	OESCYOPBCJNBJJ-VEVIJQCQSA-N	418.234	5.026	10	50	HKCA	
CCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)SC1=S	5112367	NJMKLMCYTKNJQS-KGENOOAVSA-N	405.544	5.640	10	50	HKCA	
COc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)c3ccc4ccccc4c3)ccc12	1164541	PMGJZKLZFPBILB-UHFFFAOYSA-N	424.452	5.678	10	50	HKCA	
Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(C(C)(C)C)cc4)S3)CC2)cc1	4707046	XJKGOPKNVUAWFR-OQKWZONESA-N	419.594	5.085	10	50	HKCA	
Cc1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(C)n1-c1ccccc1	2325822716	KIGYAKHAZWYCHY-UHFFFAOYSA-N	408.929	5.431	10	50	HKCA	
Cc1ccccc1COc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1	2852251	ZPFRTTVJFSTVNJ-PXLXIMEGSA-N	417.555	5.980	10	50	HKCA	
Cc1ccccc1COc1cccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c1	15856594	KXRMIZWNBLRLNX-PXLXIMEGSA-N	417.555	5.980	10	50	HKCA	
O=C1/C(=C\NC2CCCCCCC2)C(C(F)(F)F)=NN1c1nc2ccccc2s1	2807288	WTJFNEITEBZSNV-OWBHPGMISA-N	422.476	5.148	10	50	HKCA	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21	245231705	IXGVBQGFTCJTJG-BJTMNOAGSA-N	414.461	5.187	10	50	HKCA	
COc1cccc([C@@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)c1OC	4755195	UCMJCWYWSCWETO-QHCPKHFHSA-N	415.493	5.171	10	50	HKCA	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	8336950	MZWNWJZHJSCACM-LDADJPATSA-N	420.852	5.413	10	50	HKCA	
CC(C)CN1C(=O)/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)SC1=S	1111769	TZIYAHIENPGATD-NHDPSOOVSA-N	424.566	5.686	10	50	HKCA	
CSc1ccc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1	2868400	UTBZNEGNWZYYGP-FQEVSTJZSA-N	407.926	5.912	10	50	HKCA	
COc1cccc(C(=O)N[C@H](c2ccccc2)c2cc(Cl)c3cccnc3c2O)c1	2921405	JDDZIBLXGVHHBX-OAQYLSRUSA-N	418.880	5.122	10	50	HKCA	biogenic
COc1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1Br	16192905	KOIZLYHNXMLYON-DHDCSXOGSA-N	424.316	5.003	10	50	HKCA	
O=C1/C(=C/c2ccc(Br)cc2)N=C(c2ccccc2)N1c1ccccc1	4611195	RAUDFXNPAOXMSP-HKWRFOASSA-N	403.279	5.284	10	50	HKCA	
COc1ccc([C@H]2N=NC(C3C(=O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1	100930485	FOBAWJWVAUKSLG-ZJSXRUAMSA-N	408.457	5.565	10	50	HKCA	
COc1ccc(-n2c(C)cc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c2C)cc1	1136212	KWPXITIHJMLUTL-NDENLUEZSA-N	424.547	5.097	10	50	HKCA	
Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1	1180212	WPAYDYXMOYTPDS-NDENLUEZSA-N	419.462	5.243	10	50	HKCA	
S=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCN(c2ccccc2)CC1	1206073	VQYOZOSFVJGUGW-UHFFFAOYSA-N	417.361	5.751	10	50	HKCA	
CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S	2533056	MIDDMNCOLZMMQG-BOPFTXTBSA-N	411.939	5.024	10	50	HKCA	
Cc1nn2c3ccccc3n(C)c2c1/N=N/c1nc2ccccc2n1Cc1ccccc1	3876485	ZJIPBTCZYCUAOO-BYYHNAKLSA-N	419.492	5.948	10	50	HKCA	
CCN1C(=O)/C(=C\c2ccccc2OCCCOc2cccc(C)c2)SC1=S	4754516	AIQUHNLEGRXCFX-HMMYKYKNSA-N	413.564	5.064	10	50	HKCA	
Nc1ccc(Oc2ccc3nc(-c4ccccc4)c(-c4ccc(N)cc4)nc3c2)cc1	826728	AYQQHWASUHCHIA-UHFFFAOYSA-N	404.473	5.921	10	50	HKCA	
COc1ccc([C@H](CCNCc2ccc(N(C)C)cc2)[C@H]2CCOC(C)(C)C2)cc1	3999374	VFGLKIPXEJOLJJ-DHLKQENFSA-N	410.602	5.230	10	50	HKCA	biogenic
CCN1C(=O)/C(=C\c2ccc(OCCCOc3cccc(C)c3)cc2)SC1=S	4725669	VSTSJTPBJSBYNE-HMMYKYKNSA-N	413.564	5.064	10	50	HKCA	
COc1ccc2c(c1)S[C@@H](c1ccc3c(c1)OCO3)CCN2Cc1ccccn1	12453803	DFUSBXOVVDMIGH-JOCHJYFZSA-N	406.507	5.063	10	50	HKCA	
Cc1[nH]c2ccccc2c1/C=C1/SC(=S)N(c2ccc(F)c(Cl)c2)C1=O	1095204	OMZZPVHCKWFBFF-RQZCQDPDSA-N	402.903	5.675	10	50	HKCA	
Oc1ccc(-c2ccc(F)cc2)cc1CN1CCC(O)(c2ccc(Cl)cc2)CC1	12279688	CXXOKUDGPDNTDE-UHFFFAOYSA-N	411.904	5.335	10	50	HKCA	
COc1ccc2c(c1)S[C@H](c1ccc(F)cc1F)CCN2Cc1ccc(CO)o1	12452766	QAEPGWMAFBQBOT-NRFANRHFSA-N	417.477	5.302	10	50	HKCA	
O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C4CCCCC4)C3=O)o2)cc1	13602700	GPKVSCVJCCRBTQ-PDGQHHTCSA-N	413.520	5.179	10	50	HKCA	
Cc1oc(C(=O)O)cc1COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C	2110439	HKRDZMUHEKIBNW-UHFFFAOYSA-N	418.445	5.179	10	50	HKCA	biogenic
CCN1C(=O)/C(=C\c2cccc(OCCCOc3ccccc3C)c2)SC1=S	4755100	ZHQGPGSZEPBAMF-HMMYKYKNSA-N	413.564	5.064	10	50	HKCA	
CCOc1cccc(CN2CCC[C@H](c3nc(C)ncc3-c3cccc(C)c3)C2)c1O	20543342	RPDFUNAEFNIQSB-NRFANRHFSA-N	417.553	5.244	10	50	HKCA	
Oc1ccccc1CN1CCC[C@H](c2[nH]ncc2-c2cccc(C(F)(F)F)c2)C1	15008172	UNKJTRLNJAZYBS-KRWDZBQOSA-N	401.432	5.181	10	50	HKCA	
S=C(Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1)N1CCOCC1	13389093	ZEGDBONIDWCBOQ-UHFFFAOYSA-N	424.529	5.118	10	50	HKCA	
CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(Cl)cc1Cl	21964161	XCHCDIIKUAKUPL-NVNXTCNLSA-N	410.098	5.562	10	50	HKCA	
O=C(N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)c1cccnc1	22229301	WFOKANFQEGLEIK-LJQANCHMSA-N	424.287	5.162	10	50	HKCA	
O=C1C[C@H]2c3ccccc3[C@H]1[C@@H]1C(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C(=O)[C@H]12	250229849	DCRGAADTEDREEN-GYGGTIPTSA-N	421.456	5.061	10	50	HKCA	
CCC(=O)Nc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1)[C@H](C)CC(C)(C)N2CC	4774719	FRLJSCUIZQVGFD-HNSMJWMHSA-N	423.517	6.471	10	50	HKCA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2	4513299	DQXWFOCJQYKYMF-NDLPUDAZSA-N	406.957	6.181	10	50	HKCA	
CCCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1F	15010983	GXOVALGEQFHLAS-XLNRJJMWSA-N	414.480	5.991	10	50	HKCA	
CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccccc2C)SC1=S	4725597	HSLHGPXIEHPYQM-WOJGMQOQSA-N	403.956	5.449	10	50	HKCA	
O=C(N[C@@H](c1ccccc1)c1c(O)ccc2ccccc12)c1ccc(Cl)cc1Cl	1782197	CVWMWYVROPXMSE-QHCPKHFHSA-N	422.311	6.372	10	50	HKCA	
Oc1ccc(-c2nc3ccccc3s2)cc1CN1CCC(N2CCCCC2)CC1	12040943	HLGSQFGHXNYZBH-UHFFFAOYSA-N	407.583	5.119	10	50	HKCA	
CCC(=O)Nc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1)[C@@H](C)CC(C)(C)N2CC	4774721	FRLJSCUIZQVGFD-RZJDRKADSA-N	423.517	6.471	10	50	HKCA	
O=C1/C(=C\c2ccccc2[N+](=O)[O-])N=C(c2ccc(Cl)cc2)N1c1ccccc1	1170118	LZHZESDBVZTVMR-XMHGGMMESA-N	403.825	5.083	10	50	HKCA	
O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1CCc1ccccc1	1166902	IMGWGSZOAFPPDB-GDNBJRDFSA-N	410.347	5.143	10	50	HKCA	
Cc1ccc(/N=N\c2ccc(C)cc2NC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1	17023858	XAUOKVREUHBSKG-QPLCGJKRSA-N	407.405	6.410	10	50	HKCA	
O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)SC(=S)N1Cc1ccccc1	2784778	MINHTYCGLDVOQA-JCMHNJIXSA-N	417.555	5.667	10	50	HKCA	
Fc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Br)cc1)N3C[C@@H]1CC=C[C@H]21	247512890	IVLXELQAFLPJBS-SLEIARFRSA-N	422.341	6.483	10	50	HKCA	
CCCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1OC	4646479	OURSTCPLOUBCMT-MHWRWJLKSA-N	419.308	5.597	10	50	HKCA	
Cc1ccc(-c2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)o2)cc1Cl	13802089	DZVZZSQTMUJWEX-UJADIJFVSA-N	412.902	5.184	10	50	HKCA	
O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1	14946053	AEZGRQSLKVNPCI-UNOMPAQXSA-N	421.499	5.046	10	50	HKCA	in-vitro
CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S	8780846	VWMYBPDTPQQFEC-RQZCQDPDSA-N	424.374	5.794	10	50	HKCA	
Oc1ccc(Br)cc1C1=NN(c2ccccc2)[C@@H](c2ccc(F)cc2)C1	4808351	QWEMEWQJEZJVOO-HXUWFJFHSA-N	411.274	5.650	10	50	HKCA	biogenic
CCCSc1nnc2c(n1)O[C@H](c1ccc(N(CC)CC)cc1)Nc1ccccc1-2	2911995	UNZDSVQJUOWNMO-OAQYLSRUSA-N	421.570	5.390	10	50	HKCA	
O=C(Nc1ccc(F)cc1)c1ccc2nc3c4ccccc4c4ccccc4c3nc2c1	13562590	MEQVVKZOQVQQOC-UHFFFAOYSA-N	417.443	6.481	10	50	HKCA	
O=c1c(-c2ccc(Cl)cc2Cl)coc2c(CN3CCCCC3)c(O)ccc12	19682152	MVJMELYOOGQQRY-UHFFFAOYSA-N	404.293	5.458	10	50	HKCA	biogenic
CC[C@H](C)N1C(=O)/C(=C/c2ccc(-c3cccc(Br)c3)o2)SC1=S	1165029	ZKUSORSMIGUWPK-OKHBPPCESA-N	422.369	5.709	10	50	HKCA	
CCN1/C(=C/C=C2/SC(=S)N(C)C2=O)C(C)(C)c2cc(-c3ccccc3)ccc21	16677189	QSEGXRZPKRTTGO-KVVJQUGZSA-N	420.603	5.729	10	50	HKCA	
CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1	1217441	FGDRHTHHJQJIKO-ZHZULCJRSA-N	424.591	5.096	10	50	HKCA	
COc1ccc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc1Br	1159886	VCKYHMRACUWEET-YBEGLDIGSA-N	420.353	5.172	10	50	HKCA	
CCOc1ccc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc1OC	1184900	XVTIDQOMNUCNHZ-QHCPKHFHSA-N	415.493	5.253	10	50	HKCA	
O=C(CCc1ccccc1)N[C@@H](c1ccc(Cl)cc1)c1c(O)ccc2ccccc12	2813227	SZUBNWWCPNQEFW-SANMLTNESA-N	415.920	6.037	10	50	HKCA	
CCN1C(=O)/C(=C/c2ccc(OC)c(COc3cccc(Cl)c3)c2)SC1=S	1015921	HYXBFRUMCQHPFR-ZDLGFXPLSA-N	419.955	5.149	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCC1	101693713	AJAVTJKZCKBOLQ-QTEQDKRBSA-N	403.482	5.047	10	50	HKCA	
COc1ccc(C(=O)N[C@H](c2ccc(OC)cc2)c2c(O)ccc3ccccc23)cc1	2982480	VHSHUPIOZWMHRH-RUZDIDTESA-N	413.473	5.082	10	50	HKCA	
COc1cccc([C@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)c1OC	4755194	UCMJCWYWSCWETO-HSZRJFAPSA-N	415.493	5.171	10	50	HKCA	
CC(C)CC1=NN2C(=N)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C(=O)N=C2S1	30904680	SZXUXWGVXKCSIU-HUHIGAQKSA-N	412.902	5.265	10	50	HKCA	
O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)SC(=S)N1C1CCCCC1	2674184	XLPQXXDVABPJTO-QNGOZBTKSA-N	409.576	5.800	10	50	HKCA	
CCN1C(=O)/C(=C\c2ccccc2OCCCOc2ccccc2C)SC1=S	4755144	IOISSBINTOPYLK-HMMYKYKNSA-N	413.564	5.064	10	50	HKCA	
Nc1ccc(Oc2ccc3c(c2)Oc2cc(O)ccc2[C@@]32OC(=O)c3ccccc32)cc1	27638816	SKRNNOWWEXPZBB-AREMUKBSSA-N	423.424	5.335	10	50	HKCA	in-vitro
Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(N)cc2)n1	853351	ZFWPFTOBNSUPQK-UHFFFAOYSA-N	407.524	5.153	10	50	HKCA	
CN(C)c1ccc(/C=C2\SC(=O)N(CNc3ccc(Cl)c(Cl)c3)C2=O)cc1	334163503	VHBLSOPXRVDILK-MFOYZWKCSA-N	422.337	5.165	10	50	HKCA	
COc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1OC(C)C	4802786	GIWMFTKMNFFWKI-RQZCQDPDSA-N	419.308	5.595	10	50	HKCA	
COc1cc([C@@H]2Nc3c(C)cccc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC	6727251	XBJNOLZWBKIZPE-UVFQYZLESA-N	400.316	5.601	10	50	HKCA	
Nc1c(Oc2ccccc2)c(Oc2ccccc2)c(N)c2c1C(=O)c1ccccc1C2=O	4552177	NZTGGRGGJFCKGG-UHFFFAOYSA-N	422.440	5.211	10	50	HKCA	
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2C)o1	16247890	DBZLMVFREYPVIW-UNOMPAQXSA-N	420.852	5.413	10	50	HKCA	
CCCOc1ccc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC	15222338	MSDRMLSBDSTYFI-WQRHYEAKSA-N	419.955	5.543	10	50	HKCA	
CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)ccc1OCC(C)C	4845017	JVBUIKCPRFOLLL-UDWIEESQSA-N	412.917	5.580	10	50	HKCA	
O=C(c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@@H]21)N1CCCC1	15723946	YHWYGILACMCKTA-ZOCZFRKYSA-N	413.348	6.056	10	50	HKCA	
CC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1	19808938	YQHPCXQTAIARIZ-UNOMPAQXSA-N	420.852	5.413	10	50	HKCA	
Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3C)C(O)=NC2=S)cc1	1195820	AUZNIKMMSPMDIV-KGENOOAVSA-N	415.518	5.074	10	50	HKCA	
CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1cc(C(=O)O)oc1C	1902725	PJYFYMFUBQILON-UHFFFAOYSA-N	418.445	5.591	10	50	HKCA	
CC1(C)CCCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)C1	2667148	RGTWIZBAHVMQAK-UHFFFAOYSA-N	420.534	5.397	10	50	HKCA	biogenic
CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O	14727604	OAUIRSVJXOFAOO-UHFFFAOYSA-N	422.477	5.300	10	50	HKCA	biogenic,in-vitro
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2)N1CCCCCC1	16156643	CSWZENPLBSWICD-LGVFNWMJSA-N	406.957	6.183	10	50	HKCA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@H]21	4852973	RAURYULKSQUDIB-HDMKZQKVSA-N	401.260	5.192	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2)N1CCCCCC1	16156644	CSWZENPLBSWICD-PQNGQFLHSA-N	406.957	6.183	10	50	HKCA	
CC[C@@]1(C)C[C@@](CCNCc2ccc(N(C)C)cc2)(c2ccc(OC)cc2)CCO1	4333821	HZZLWGJJKYRXMK-UIOOFZCWSA-N	410.602	5.158	10	50	HKCA	
CCCCOC(=O)c1ccc(N/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1	4982657	DRGZAAFMDAZPEO-ZHZULCJRSA-N	411.889	5.015	10	50	HKCA	
Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(N(C)C)cc2)cc1	13616491	YXDFXSZPPISLIO-ZCYQVOJMSA-N	417.940	5.957	10	50	HKCA	
CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)c(OCC)c1	16193353	ORVLGKWFCNREAT-WQRHYEAKSA-N	403.500	5.029	10	50	HKCA	
CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])c3c2C(=O)c2ccccc2C3=O)cc1	4833295	UGUCBMMLIOMATN-UHFFFAOYSA-N	401.418	5.460	10	50	HKCA	
COc1ccccc1[C@H](CCNCc1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1	3999395	UQIXJXNXIKMAAG-JTHBVZDNSA-N	410.602	5.230	10	50	HKCA	biogenic
CC[C@]1(C)C[C@](CCNCc2ccc(N(C)C)cc2)(c2ccc(OC)cc2)CCO1	4333823	HZZLWGJJKYRXMK-CLJLJLNGSA-N	410.602	5.158	10	50	HKCA	
O=C1/C(=C/C(Br)=C/c2ccccc2)SC(=S)N1C1CCCCC1	16450780	GLEWVMIFFMPJOX-RVFWBLQRSA-N	408.386	5.499	10	50	HKCA	
Oc1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccco3)=NN12	25559786	IUKUBAILIDRNDQ-UZLBHIALSA-N	401.249	5.534	10	50	HKCA	
O=C(Nc1ccc(Br)cc1)c1ccc2c3c(onc13)-c1ccccc1C2=O	710989	RXRLRKSFQIKMPK-UHFFFAOYSA-N	419.234	5.054	10	50	HKCA	
CN(C)c1ccc(C(=C2c3ccccc3C(=O)c3ccccc32)c2ccccc2)cc1	4773372	JITAUZGWLVDSMZ-UHFFFAOYSA-N	401.509	6.304	10	50	HKCA	
Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(N(C)C)cc2)cc1	4854100	YXDFXSZPPISLIO-UKILVPOCSA-N	417.940	5.957	10	50	HKCA	
Cc1cccc(N2C(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)SC2=S)c1C	4953818	JWDOOVFUHSLMPT-NVNXTCNLSA-N	410.347	5.722	10	50	HKCA	
CC1=CSC2=NC(=O)/C(=C/c3ccc(OCc4cccc(C)c4)c(Cl)c3)C(=N)N12	102469380	VFAAFPXEPANIAL-GMFWLFBISA-N	423.925	5.394	10	50	HKCA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@H]21	4817282	LFJRRMWGJUWZMX-JMERFSKESA-N	405.281	6.127	10	50	HKCA	
COc1ccc(N2C(=O)/C(=C/c3ccc(SC)cc3)SC2=S)cc1Cl	1136183	FVVAVIMOVVFKGK-SXGWCWSVSA-N	407.969	5.476	10	50	HKCA	
FC(F)(F)Oc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	169684197	JKZXWJQNMSFOGV-VFVRVIDISA-N	400.227	6.719	10	50	HKCA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C(C)C)C2=O)cc1	1462053	LOSNJXYUDYVLQS-DEDYPNTBSA-N	419.575	5.457	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S	5711718	QMQZDAOMWFWMOL-PXLXIMEGSA-N	417.555	5.980	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C/c2ccccc2OCc2ccccc2)SC1=S	3000379	CCUMSOYUZPFEKI-JCMHNJIXSA-N	417.555	5.980	10	50	HKCA	
COc1cc([C@@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@@H]32)cc(Br)c1OC	32189185	OTACQGMJJDPBBO-LXIYXOSZSA-N	420.734	5.946	10	50	HKCA	
Nc1c(C(=O)OCC(Cl)=C(Cl)Cl)sc2nc(-c3ccccc3)ccc12	6457452	HWRAHDAKXQXXBX-UHFFFAOYSA-N	413.713	5.588	10	50	HKCA	
CCOc1ccc(Cl)cc1/C=C1\SC(=S)N(c2ccccc2OC)C1=O	16267545	KQEDQWQDXJWYNX-BOPFTXTBSA-N	405.928	5.153	10	50	HKCA	
CCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC)C2=O)cc1	1190057	OBOHPNGETOUBPB-XSFVSMFZSA-N	419.575	5.323	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1	12558346	DYRIQPWQYDZHJE-QNGOZBTKSA-N	410.502	5.407	10	50	HKCA	
CCOc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCc1ccc(C)cc1	15856203	ZSIWITYVDAUYPS-LICLKQGHSA-N	419.955	5.115	10	50	HKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(I)cc3[C@@H]3C=CC[C@H]32)cc1	101157018	IASYTKQGFQJPHK-RKVPGOIHSA-N	418.234	5.026	10	50	HKCA	
CN(C)CCCOc1c(F)cc(NCc2cc(-c3ccccc3)ccc2O)cc1F	2325759418	PLPJSBXJCRGKCF-UHFFFAOYSA-N	412.480	5.280	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCCC1	1140085	WELPSTDHUUCDBA-ZFGGDYGUSA-N	417.509	5.438	10	50	HKCA	
Cc1ccc(C)c(N2CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC2)c1	2893880	NNQBGYBZPBTZGK-UHFFFAOYSA-N	408.630	5.926	10	50	HKCA	
CCOC(=O)c1c(NC(=O)c2ccco2)sc(-c2ccccc2)c1-c1ccccc1	1158623	CNOSXMJLHKVTPM-UHFFFAOYSA-N	417.486	6.104	10	50	HKCA	
COc1cc(C)c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1C(C)C	15010724	UTPPFDCTXJKYEU-STZFKDTASA-N	411.592	5.571	10	50	HKCA	
CC(C)COP(=O)(OCC(C)C)[C@@H](Nc1ccccc1)c1ccc(N(C)C)cc1	2289957	RXCGZUPDDYUDGH-HSZRJFAPSA-N	418.518	6.402	10	50	HKCA	
COc1cccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2c(O)ccc3ccccc23)c1	2982975	GRUHIGAIZNFZPS-DEOSSOPVSA-N	417.892	5.727	10	50	HKCA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	12385130	KOLACZLVBICEFL-QBUJUVIBSA-N	417.509	5.436	10	50	HKCA	
Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21	13616595	HAPLZNNXHBWHKO-JXFKEZNVSA-N	417.317	6.003	10	50	HKCA	
CC(C)(C)c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c(C(C)(C)C)c1	4980454	JEHLUVSYTORKLT-UHFFFAOYSA-N	415.021	5.963	10	50	HKCA	
CCCOc1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC	1799484	MSDRMLSBDSTYFI-WOJGMQOQSA-N	419.955	5.543	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S	1160291	JZTLBFQYSVLOLH-UNOMPAQXSA-N	422.487	5.569	10	50	HKCA	
CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C\NCCSc1ccc(Cl)cc1	4171186	XTGHAHWUJHCDBC-RGEXLXHISA-N	417.937	5.248	10	50	HKCA	
CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cc3c(cc1Br)OCO3)N2	4959603	VHSVKVWHYFBIFJ-PXIJXODZSA-N	412.283	5.207	10	50	HKCA	in-vitro
CCOC(=O)c1sc2nc(-c3ccc(C)cc3C)cc(-c3ccccc3)c2c1N	2187990	VZSPEYHMIWQRPN-UHFFFAOYSA-N	402.519	6.006	10	50	HKCA	
CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCCCC2)c1O	4247241	JKIXLEKBXHMXTN-UHFFFAOYSA-N	420.534	5.324	10	50	HKCA	biogenic,in-vitro
COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S	13774981	IRRVPBUNURYWIF-OQLLNIDSSA-N	414.335	5.101	10	50	HKCA	
CC(=O)C(C(C)=O)c1cc(Nc2ccc(C)cc2)c2c3c(onc13)-c1ccccc1C2=O	100428919	BGIHJCDJDNUOFG-UHFFFAOYSA-N	424.456	5.353	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S	3003111	TXOGHTJDKOGMFX-JCMHNJIXSA-N	417.555	5.980	10	50	HKCA	
COc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21	4163394	WUTTZCNAGSDZKM-RLFYNMQTSA-N	401.260	5.192	10	50	HKCA	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	22276076	IQBUILUJZDLREN-PDGQHHTCSA-N	421.840	5.623	10	50	HKCA	
Cc1ccccc1N1C(=O)C(=Cc2ccc(-c3cccc(C(=O)O)c3)o2)SC1=S	1857741695	NIPCMJRSODUAIK-UHFFFAOYSA-N	421.499	5.359	10	50	HKCA	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(\C)Nc1cc(Cl)ccc1Cl	100423068	LUCWRTJVQQFSBY-LICLKQGHSA-N	405.241	5.010	10	50	HKCA	
O=C1NC(=S)S/C1=C\c1c(OCc2ccccc2Cl)ccc2ccccc12	2730537	FAEVDWVLKXXCKW-ODLFYWEKSA-N	411.935	5.561	10	50	HKCA	
Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)SC2=S)c1	2915743	FCBVPFOHMOLRIT-UNOMPAQXSA-N	421.499	5.359	10	50	HKCA	
CCN(CC)c1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3N2)cc1	170625856	HIPCHODLQLBPGH-NRFANRHFSA-N	417.509	5.178	10	50	HKCA	
Cc1cccc(COc2cccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)c2)c1	2852175	CJGDFVIUCCYYHA-PXLXIMEGSA-N	417.555	5.980	10	50	HKCA	
CCCCN(CCCC)c1ccc(/C=C/c2ccc(C(=O)C(F)(F)F)cc2)cc1	6203662	HVWDIHBWRAWRHS-BQYQJAHWSA-N	403.488	7.009	10	50	HKCA	
Oc1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccco3)=NN21	5716125	IUKUBAILIDRNDQ-OXJNMPFZSA-N	401.249	5.534	10	50	HKCA	
CCOc1cccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)c1O	12208604	MZICHQVVISWFTM-OAQYLSRUSA-N	405.542	5.088	10	50	HKCA	
Oc1ccc(-c2nc3ccccc3s2)cc1CN1CCN(c2ccccc2F)CC1	19800299	HPDQJVYGRWHBCR-UHFFFAOYSA-N	419.525	5.130	10	50	HKCA	
CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(N(C)C)cc1)O2	5928482	HEFQRGCNDQPLNT-AHWVRZQESA-N	413.521	5.394	10	50	HKCA	
CCN1/C(=C2\SC(=S)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21	13590449	JQVYRHXHJCWUBF-BMRADRMJSA-N	411.017	5.634	10	50	HKCA	
O=C(c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@@H]21)N1CCCC1	101853843	YHWYGILACMCKTA-XFQAVAEZSA-N	413.348	6.056	10	50	HKCA	
O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc(-c2ccccc2)cc1	5092189	RWAKGXNHWDTIAD-UHFFFAOYSA-N	403.437	5.381	10	50	HKCA	
CC[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)OCc1ccccc1	1778906	NMNPWPKAPNTOSM-HSZRJFAPSA-N	414.457	5.361	10	50	HKCA	
CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)SC1=S	2977991	UUFVKGYRGYAVSV-ODLFYWEKSA-N	412.967	5.564	10	50	HKCA	
Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1	11944380	BTPHUKIPMONUIK-MRXNPFEDSA-N	404.913	5.124	10	50	HKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3c(I)cccc3[C@H]3C=CC[C@@H]32)cc1	36047491	CYIWVPWUCPMPAJ-ZQIUZPCESA-N	418.234	5.026	10	50	HKCA	
Cc1nn(-c2ccc(Br)cc2)c(C)c1/N=N/c1cccc([N+](=O)[O-])c1	23119778	IYUBIYIRMGDSSP-FMQUCBEESA-N	400.236	5.575	10	50	HKCA	
CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S	5671756	UKBBUDIVYSWCKW-SFQUDFHCSA-N	411.577	5.212	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1C1CCCCC1	2380127	SJXSYEITZZFSMT-LDADJPATSA-N	403.956	6.134	10	50	HKCA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21	4852954	FFCHPLAHVHEEJE-TXPKVOOTSA-N	415.287	5.583	10	50	HKCA	
O=[N+]([O-])c1ccc(Cl)c([C@@H]2Nc3ccc(Br)cc3[C@@H]3C=CC[C@H]32)c1	15226144	WCRNQNSYYFNUAI-SNUQEOBHSA-N	405.679	5.837	10	50	HKCA	
COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2	111478281	DEADXKUXPPWZRI-HBUWYVDXSA-N	418.718	5.716	10	50	HKCA	
Cc1ccc(N2C(=O)[C@@H](Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)SC2=S)cc1	25575801	OKJWXHUUALNHTG-LJQANCHMSA-N	424.503	5.139	10	50	HKCA	
Clc1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3c4c(cc5ccccc35)[C@@H]3C=CC[C@H]3CN42)cc1	169617146	ZRVUUSYPRMGSDR-ZVEKCXHOSA-N	409.960	7.388	10	50	HKCA	
CN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccccc2Cl)SC1=S	5090962	JQBBAZPUHGLLOH-CXUHLZMHSA-N	410.347	5.403	10	50	HKCA	
COCc1ccc(CN2CC[C@H](c3cccc(F)c3)Sc3cc(OC)ccc32)o1	12247101	BRQISEBECAFFTI-JOCHJYFZSA-N	413.514	5.817	10	50	HKCA	
Cc1ccc(CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)SC2=S)cc1	2811769	ZQPJQDLZWFPXIJ-JCMHNJIXSA-N	417.555	6.189	10	50	HKCA	
CCN(CC)c1ccc(N2C(=O)/C(=C\c3c[nH]c4ccccc34)SC2=S)cc1	19774544	CXMAAVOCFYXCBV-DEDYPNTBSA-N	407.564	5.420	10	50	HKCA	
COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(N(C)C)cc3)nc2c1	1212196	YKUILSJIQWEKAE-UHFFFAOYSA-N	421.884	5.475	10	50	HKCA	
O=C(CC[C@@H]1CCCN(Cc2ccccc2O)C1)Nc1ccc(C(F)(F)F)cc1	15077734	UQUBODHSAYEYIB-INIZCTEOSA-N	406.448	5.042	10	50	HKCA	
COc1cc(N=Nc2ccc(Br)cc2)ccc1N1Cc2ccccc2C1	254836240	TWVFFLHSAFHEBJ-UHFFFAOYSA-N	408.299	6.393	10	50	HKCA	
O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1Cc1ccco1	1132159	SWPVUAYSHKITRJ-YVLHZVERSA-N	401.896	5.594	10	50	HKCA	
Cc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1[N+](=O)[O-]	2814241	OENOVERJJIFHPS-OVCLIPMQSA-N	424.425	5.328	10	50	HKCA	
C[C@@H]1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12	19791537	VFKFAHXTUGUHIJ-CYBMUJFWSA-N	418.320	5.847	10	50	HKCA	
CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2	899897	GHCZYXUOYFOXIP-UHFFFAOYSA-N	420.461	5.270	10	50	HKCA	aggregator,biogenic,in-vitro
O=C(N[C@@H](/C=C/c1ccccc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1	2921521	DNWWISUCAIECOI-ZJVMWOEPSA-N	415.880	5.173	10	50	HKCA	
COc1ccc(C(=O)N[C@H](c2ccccc2Cl)c2c(O)ccc3ccccc23)cc1	2979520	MUPJWZFTJXBWCG-XMMPIXPASA-N	417.892	5.727	10	50	HKCA	
COc1ccc2c(c1)S[C@@H](c1ccc(F)cc1F)CCN2Cc1c[nH]c(C)n1	11789297	XCWBYZNDYRHGAZ-HXUWFJFHSA-N	401.482	5.249	10	50	HKCA	
Cc1ccc(N2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1C	1788097	NRHXIAKDDBPTLF-YBEGLDIGSA-N	404.354	5.472	10	50	HKCA	
O=[N+]([O-])c1cccc([C@@H]2[C@@H]3CC=C[C@@H]3c3cc([N+](=O)[O-])cc4c3N2C[C@H]2CC=C[C@@H]42)c1	16667116	CSBBIUMQTYQSLT-BSTKLLGTSA-N	415.449	5.397	10	50	HKCA	
O=C1/C(=C\c2ccc3c(c2)OCO3)SC(=S)N1Cc1ccc(Cl)c(Cl)c1	6974325	OKXYMEQIBMLSFW-FRKPEAEDSA-N	424.330	5.124	10	50	HKCA	
CCN1/C(=C2/SC(=S)N(c3ccccc3)C2=O)Sc2ccc(Cl)cc21	33887324	XLRKRNRDAMJPMD-ICFOKQHNSA-N	404.969	5.506	10	50	HKCA	
O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(C(=O)C(=O)c2ccccc2)cc1	9331903	GJFQZMYZVUFGFT-UHFFFAOYSA-N	412.470	5.128	10	50	HKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3c(I)cccc3[C@@H]3C=CC[C@H]32)cc1	229836898	CYIWVPWUCPMPAJ-CPUCHLNUSA-N	418.234	5.026	10	50	HKCA	
CCOC(=O)C1=CS/C(=C2/C(=S)C(C)(C)Nc3c(OCC)cccc32)S1	2287717	DNPGFNLFHFBFMT-JXAWBTAJSA-N	407.582	5.212	10	50	HKCA	
Oc1ccc2ccccc2c1/N=N/c1ccc2c(c1)C1c3ccccc3C2c2ccccc21	22340375	UWFCTEIJASFUKE-QNEJGDQOSA-N	424.503	7.948	10	50	HKCA	
Cc1oc2c(Cl)c(Cl)c(O)c(CN(C)C)c2c1C(=O)c1ccc(Cl)cc1	19594758	VIYMPGWTEWZRDT-UHFFFAOYSA-N	412.700	5.700	10	50	HKCA	
Cc1cc(CN2CCN(c3ccccc3)CC2)c(C)n1-c1cccc(C(F)(F)F)c1	54073021	XVRZJRLCQKYZRZ-UHFFFAOYSA-N	413.487	5.435	10	50	HKCA	
COc1ccc(/N=N/c2ccc(NCCCN3CCCCC3)c3c2CCCC3)cn1	5423285	SPXAXUZUQHEHJH-BYYHNAKLSA-N	407.562	5.672	10	50	HKCA	
O=C1/C(=C\c2cc([N+](=O)[O-])ccc2Cl)SC(=S)N1c1cccc(Cl)c1	9310392	CVDXMWBHGLWKGF-VGOFMYFVSA-N	411.291	5.307	10	50	HKCA	
CC(=O)Nc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N3C[C@H]1CC=C[C@@H]21	101837509	OCAQUMHHLFCGJZ-PLNGWDEDSA-N	400.497	5.678	10	50	HKCA	
COc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc(C)c2)C1=O	1159229	WHCMWOVWFKNZQD-YBEGLDIGSA-N	420.353	5.172	10	50	HKCA	
O=[N+]([O-])c1ccccc1[C@H](Nc1ccccn1)c1cc(Cl)c2cccnc2c1O	5049622	OCYVWYYXKBHAPT-IBGZPJMESA-N	406.829	5.099	10	50	HKCA	
N=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N=C2SC=C(c3ccccc3)N12	32654840	DBQXWSVUMPWJFY-JLFKZYKSSA-N	415.449	5.390	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2)N1CCCCCC1	101687490	CSWZENPLBSWICD-ZFGGDYGUSA-N	406.957	6.183	10	50	HKCA	
CCn1cc(/C=C2\C(=O)N(CCC3=CCCCC3)C(=S)N=C2O)c2ccccc21	33311511	ZUIMAIISWWXTDE-RGEXLXHISA-N	407.539	5.019	10	50	HKCA	
CCN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S	6470629	YHHZEBWNPXIUEW-RQZCQDPDSA-N	424.374	5.794	10	50	HKCA	
Cc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccccc3O)c2O)c(C)c1	100080130	JSSROCUNTZVPCI-BYYHNAKLSA-N	411.461	6.536	10	50	HKCA	
O=C(c1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc(Cl)c1	169964291	ORXCNEJTGSJYAG-UHFFFAOYSA-N	406.290	5.025	10	50	HKCA	
CCOc1ccccc1NC(=O)c1c(NCc2ccncc2)sc2c1CCCCC2	920939	NBVPYQRIYJXACF-UHFFFAOYSA-N	421.566	5.675	10	50	HKCA	
CCOc1ccc(N2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1	1211114	RTYLOPQQPUGTHB-WJDWOHSUSA-N	420.353	5.254	10	50	HKCA	
CC(=O)Nc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N3C[C@H]1CC=C[C@H]21	4982417	OCAQUMHHLFCGJZ-KRKXHZOKSA-N	400.497	5.678	10	50	HKCA	
O=C(Oc1ccc(N=Nc2ccc(OC(=O)c3ccccc3)cc2)cc1)c1ccccc1	254835747	LSNKJMMPJRNFOF-UHFFFAOYSA-N	422.440	6.540	10	50	HKCA	
Cc1ccc(C(=O)N2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)cc1	408822678	RUGCJBFYZYNVOG-OVCLIPMQSA-N	408.331	5.343	10	50	HKCA	
c1cc2c3c(cccc3c1)NB(c1ccc(C3Nc4cccc5cccc(c45)N3)cc1)N2	169998091	PMSIDNCUNQCCNG-UHFFFAOYSA-N	412.305	5.762	10	50	HKCA	
C[C@H](N/C=C1/C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1)c1ccccc1	18244239	HDLBYRNZZOZVLE-BJMRFWQKSA-N	424.529	5.282	10	50	HKCA	
COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)o1	1170647	PLTJKQCCOWFFAA-CPNJWEJPSA-N	421.499	5.139	10	50	HKCA	
COc1ccc(OC)c(-c2ccc(O)c(CN3CC=C(c4ccc(F)cc4)CC3)c2)c1	12450962	BTYQMSBHOBXIJR-UHFFFAOYSA-N	419.496	5.505	10	50	HKCA	
CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3\SC(=S)NC3=O)cc2)cc1	15800208	UAGWMVZZCFOGHA-CPOQMQJTSA-N	413.564	5.147	10	50	HKCA	
O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@@H]21	917648	MCIYJCSAOJOHTR-PTLVVNQVSA-N	411.457	5.111	10	50	HKCA	
CC(=O)N1c2ccc3ccccc3c2[C@@H]2C=CC[C@@H]2[C@H]1c1ccc(Br)cc1	2940554	QXFVAFMBSIXVEP-ZFGGDYGUSA-N	418.334	6.370	10	50	HKCA	aggregator
COc1cccc(O)c1CN1CCC[C@@H](c2n[nH]cc2-c2cccc3ccccc23)C1	43125169	FLSFNOGHRZSFOP-LJQANCHMSA-N	413.521	5.324	10	50	HKCA	
COc1c(Cl)cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1Cl	2961679	ZJIJXXKIGMFRPT-OQLLNIDSSA-N	410.347	5.403	10	50	HKCA	
Cc1cccc(N[C@@H](c2ccc(Br)cc2)c2ccc3cccnc3c2O)n1	4164770	ZEGBYJZQTIPKGK-FQEVSTJZSA-N	420.310	5.608	10	50	HKCA	
O=C1/C(=C/c2ccccc2)SC(=S)N1C1c2ccccc2Oc2ccccc21	1669949	YARPHPIBFXBZCH-ZHZULCJRSA-N	401.512	5.783	10	50	HKCA	
COc1ccc([C@H](NC(=O)c2ccccc2)c2c(O)ccc3ccccc23)cc1OC	5060343	HWBWCPLTILZUBR-VWLOTQADSA-N	413.473	5.082	10	50	HKCA	
CCSc1c(C(=O)Nc2ccc(Cl)cc2)ccc2c1C(=O)c1ccccc1C2=O	8867914	JGDGIQBFBQUZSQ-UHFFFAOYSA-N	421.905	5.480	10	50	HKCA	
Cc1ccc(C2=NN3[C@H](c4ccc(N(C)C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1	13616492	YXDFXSZPPISLIO-NOZRDPDXSA-N	417.940	5.957	10	50	HKCA	
Cc1ccc(N/C=C/C=C/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1	25759529	IRHGBISZIHBFNA-QJHQSCACSA-N	406.576	5.464	10	50	HKCA	
Cc1ccnc(N[C@H](c2ccc(Cl)cc2Cl)c2ccc3cccnc3c2O)c1	2977098	GWIRXRRJIZAMRH-OAQYLSRUSA-N	410.304	6.152	10	50	HKCA	
Oc1ccc(-c2cncnc2)cc1CN[C@H](c1ccccc1)c1ccc(Cl)cc1	19224712	BFHQEQHLCUHZLY-XMMPIXPASA-N	401.897	5.382	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(C)o1	13302243	VMIZGINWEPRAQW-JCMHNJIXSA-N	408.461	5.247	10	50	HKCA	
CCN(CC)Cc1c(O)ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc12	19791545	HONLVPPREWTNHN-UHFFFAOYSA-N	421.415	5.460	10	50	HKCA	biogenic
Cc1ccccc1CN1CCC(CN(Cc2cccnc2)Cc2ccccc2O)CC1	12436362	AIMXMAKHAWSHEA-UHFFFAOYSA-N	415.581	5.010	10	50	HKCA	
COc1ccc([C@H](NC(=O)CCc2ccccc2)c2c(O)ccc3ccccc23)cc1	801049	LWUJPESXUWWCNS-MHZLTWQESA-N	411.501	5.392	10	50	HKCA	
CCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Cl)c2)SC1=S	1160896	ILSSRYZZZUXINM-YVLHZVERSA-N	407.919	5.279	10	50	HKCA	
O=C1/C(=C\c2ccc(N3CCCC3)cc2)SC(=S)N1c1ccc(F)c(Cl)c1	2825718	NVCKGLVPQBTWGM-WOJGMQOQSA-N	418.946	5.485	10	50	HKCA	
CCOc1ccc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)c(OCC)c1	16267664	BTKHOKZGHQMYEG-ZDLGFXPLSA-N	403.500	5.029	10	50	HKCA	
CN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc(-c3nc4ccccc4o3)ccc21	38386301	UZKXDKNAMZZJGO-UHFFFAOYSA-N	422.533	6.013	10	50	HKCA	
COc1ccccc1[C@@H](CCNCc1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1	3999397	UQIXJXNXIKMAAG-GMAHTHKFSA-N	410.602	5.230	10	50	HKCA	biogenic
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2	12385126	DQXWFOCJQYKYMF-QBUJUVIBSA-N	406.957	6.181	10	50	HKCA	
Cc1ccc(Nc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1	2298949	RHDYUPMDYIPOGD-UHFFFAOYSA-N	409.489	6.082	10	50	HKCA	
Cc1ccnc(N[C@@H](c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)c1	4978749	VXPGAZJVEWWXED-QFIPXVFZSA-N	400.438	5.062	10	50	HKCA	
COc1cccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc2)c1OC	100542641	WIXGXHLZRURSCC-XHFMNYCASA-N	424.500	5.594	10	50	HKCA	
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1c(Cl)cc(Cl)cc1Cl	1857524816	IIHDFUDKIQJYKF-UHFFFAOYSA-N	408.716	5.982	10	50	HKCA	
O=C(c1c(F)cccc1Cl)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1	2789131	GTWJAKBLQHWEJY-UHFFFAOYSA-N	424.903	5.021	10	50	HKCA	
Cc1cccc(N[C@H](c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)n1	4631164	HCXGCAWPVBLUSN-JOCHJYFZSA-N	400.438	5.062	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCC1	222297779	PKONPQTXLYMGMV-ZRCGQRJVSA-N	403.482	5.047	10	50	HKCA	
CSc1ccc([C@@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1	2868401	UTBZNEGNWZYYGP-HXUWFJFHSA-N	407.926	5.912	10	50	HKCA	
Cc1ccnc(N[C@@H](c2ccc(Cl)cc2Cl)c2ccc3cccnc3c2O)c1	2977097	GWIRXRRJIZAMRH-NRFANRHFSA-N	410.304	6.152	10	50	HKCA	
COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1C	13943618	SBLMAVIZEQEHSF-LICLKQGHSA-N	419.955	5.067	10	50	HKCA	
Clc1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3c4c(cc5ccccc35)[C@H]3C=CC[C@@H]3CN42)cc1	252428361	ZRVUUSYPRMGSDR-MCDSLLMFSA-N	409.960	7.388	10	50	HKCA	
CCOCc1cc(CN[C@H]2CCCc3c2cnn3-c2cccc(C)c2C)ccc1OC	14976804	QNZLODMQAFNMGN-QHCPKHFHSA-N	419.569	5.201	10	50	HKCA	
O=C(N[C@H](c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1	1170115	LXSBKEKWHNLMFM-LJQANCHMSA-N	424.287	5.162	10	50	HKCA	aggregator
Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)c1	4950888	XNERTSOMVXRGHG-BOPFTXTBSA-N	413.260	5.023	10	50	HKCA	
CC(C)(C)c1cc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc(C(C)(C)C)c1O	4989776	KWWSPCRBNZJYJH-UHFFFAOYSA-N	412.529	6.430	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC(=S)N1Cc1ccccc1	13603189	MOTDAMNXJRIWHT-XDHOZWIPSA-N	422.487	5.256	10	50	HKCA	
CN(c1ccccc1)c1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1	15011767	BLWNLZCVGXIRRS-LTGZKZEYSA-N	402.544	5.860	10	50	HKCA	
CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)SC2=S)cc1	1749753	SOIKWPDSJPABKW-HKWRFOASSA-N	411.596	5.005	10	50	HKCA	
COc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)N=C2C)ccc1OCc1ccccc1	4818938	IRDRQHIUAHOHKD-HYARGMPZSA-N	416.452	5.219	10	50	HKCA	
CN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S	5091047	IJTBEXSYBAPJIB-LZYBPNLTSA-N	410.347	5.403	10	50	HKCA	
O=C1/C(=C/c2cccc(Cl)c2Cl)SC(=S)N1c1ccc([N+](=O)[O-])cc1	16383808	ZJPBVJDBHNXCFD-JYRVWZFOSA-N	411.291	5.307	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	100448478	JNKRGBXMDYOORE-LFVJCYFKSA-N	422.463	5.485	10	50	HKCA	
CC[C@]1(C)C[C@@](CCNCc2ccc(N(C)C)cc2)(c2ccc(OC)cc2)CCO1	4333819	HZZLWGJJKYRXMK-FTJBHMTQSA-N	410.602	5.158	10	50	HKCA	
CCCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)OCC)sc3n2)cc1	16730057	XZYJEPPQASBVCC-UHFFFAOYSA-N	424.444	5.530	10	50	HKCA	
COc1ccc(N2CCN(C(=S)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1	4682564	GUPAVARBLOXXGN-UHFFFAOYSA-N	419.550	5.007	10	50	HKCA	
CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc2c(cc1Cl)OCO2	101724735	APQKGFKMZCXBEM-UUILKARUSA-N	409.656	5.182	10	50	HKCA	
Cc1cccc(N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)c(C)c2C)c1C	254879308	KBQLHHZOZSGQGO-UHFFFAOYSA-N	408.505	8.610	10	50	HKCA	
Oc1c([C@@H](Nc2ccccn2)c2ccc(Br)cc2)ccc2cccnc12	5102077	GJOFFFPLJMPGBK-IBGZPJMESA-N	406.283	5.299	10	50	HKCA	
O=C1/C(=C\c2ccc(C(F)(F)F)cc2)SC(=S)N1c1ccc([N+](=O)[O-])cc1	9310306	UERBWAIJJXLAQL-NTEUORMPSA-N	410.398	5.019	10	50	HKCA	
CC(=O)N1c2ccc3ccccc3c2[C@@H]2C=CC[C@@H]2[C@@H]1c1ccc(Br)cc1	4832898	QXFVAFMBSIXVEP-DPLHUUCSSA-N	418.334	6.370	10	50	HKCA	aggregator
COc1ccc2c(c1)S[C@H](c1ccc(F)cc1F)CCN2Cc1c[nH]c(C)n1	11789296	XCWBYZNDYRHGAZ-FQEVSTJZSA-N	401.482	5.249	10	50	HKCA	
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1	16225845	CAECPSVPLDCWFW-UNOMPAQXSA-N	406.825	5.104	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1cccc(F)c1	107248568	OUURHHWASXXMIJ-HYARGMPZSA-N	420.871	5.864	10	50	HKCA	
COc1ccccc1NC[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21	626486	IYASSKGRGYLLQJ-MRXNPFEDSA-N	415.320	5.583	10	50	HKCA	
Cc1nnc(SCC(=O)c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)s1	1110121	ZDZTUFSQAXHMCS-UHFFFAOYSA-N	412.367	5.536	10	50	HKCA	
CCN(CCC(=O)OC)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)cc1	5139548	VHLFTCNAACYPDY-QZQOTICOSA-N	413.459	5.009	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1Cc1ccccc1	26686713	DGOZGMKWTQDTSZ-XDHOZWIPSA-N	422.487	5.256	10	50	HKCA	
O=C1C[C@@H](c2ccc(C(=O)O)cc2)c2c(c3ccccc3c3nc4ccccc4nc23)O1	217866885	ZFEGAKSLFFCCGV-SFHVURJKSA-N	420.424	5.075	10	50	HKCA	biogenic
O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1c1ccccc1F	1159455	DACAFUPOWAVHIG-WQRHYEAKSA-N	415.898	6.145	10	50	HKCA	
Cc1cccc(N2C(=O)/C(=C\c3cccc(OCc4ccccc4)c3)SC2=S)c1	5710853	ABAGBODHVLPNEE-PXLXIMEGSA-N	417.555	5.980	10	50	HKCA	
CN(C)c1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1	6135915	UPJHSOFKQIYLRR-LADGPHEKSA-N	421.903	5.787	10	50	HKCA	
CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)SC1=S	6470424	ABSHFEOTFIVUPI-GZTJUZNOSA-N	419.955	5.149	10	50	HKCA	
O=C1c2ccccc2C(=O)C1(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1	1430513	GJIVLVZKANAQDV-UHFFFAOYSA-N	405.453	5.866	10	50	HKCA	
COc1ccc(N2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)cc1	627859	JRLBVQXUJAROLI-UHFFFAOYSA-N	417.534	5.240	10	50	HKCA	
O=C(N[C@@H](c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1	1170114	LXSBKEKWHNLMFM-IBGZPJMESA-N	424.287	5.162	10	50	HKCA	aggregator
CCN1/C(=C/c2sc3ccc(OC)cc3[n+]2CC)Sc2c1ccc1ccccc21	5569142	CVSIYJAAROBGPJ-UHFFFAOYSA-N	419.595	6.301	10	50	HKCA	
COc1ccc2c(c1)S[C@@H](c1ccc(F)c(F)c1)CCN2CCCC(F)(F)F	12038029	RZXANPFPQLHKLK-GOSISDBHSA-N	417.443	6.359	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCCC1	101686109	WELPSTDHUUCDBA-DPLHUUCSSA-N	417.509	5.438	10	50	HKCA	
COc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1Cl	2845640	BQIMUCREVVLMLJ-UHFFFAOYSA-N	404.293	5.899	10	50	HKCA	
CC(C)CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)SC1=S	1113412	LBENXRGFUXTANA-ODLFYWEKSA-N	401.528	5.262	10	50	HKCA	
COc1cccc(C(=O)N[C@@H](c2ccccc2OC)c2c(O)ccc3ccccc23)c1	2982195	BBEPCZYXOXPOOW-VWLOTQADSA-N	413.473	5.082	10	50	HKCA	
CN1C(=O)/C(=C\c2ccccc2OCc2c(Cl)cccc2Cl)SC1=S	4725654	NFXNYXZWEWUWRZ-CXUHLZMHSA-N	410.347	5.403	10	50	HKCA	
CN(Cc1csc(-c2ccccc2)n1)Cc1cc(-c2ccc(F)cc2)ccc1O	12128465	GWHYSJSJLIOHMG-UHFFFAOYSA-N	404.510	5.954	10	50	HKCA	
Cc1ccc2ccc([C@H](Nc3ccccn3)c3cccc(Br)c3)c(O)c2n1	2502840	YZUGFHRZBGXJSE-HXUWFJFHSA-N	420.310	5.608	10	50	HKCA	
COc1cccc(C(=O)N[C@@H](c2ccccc2)c2cc(Cl)c3cccnc3c2O)c1	2921404	JDDZIBLXGVHHBX-NRFANRHFSA-N	418.880	5.122	10	50	HKCA	biogenic
Cc1ccc(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)cc1C	5647342	XRTCIJZVZATSFY-UHFFFAOYSA-N	423.557	5.055	10	50	HKCA	
COCc1cc(CN[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)ccc1OC	12076185	ZYOKHRHTMFLMJA-SFHVURJKSA-N	415.537	5.340	10	50	HKCA	
O=C1c2ccccc2-c2onc3c(Br)cc(Sc4ccccc4)c1c23	1508028	PGLCXSDFIXKVKF-UHFFFAOYSA-N	408.276	5.953	10	50	HKCA	
CSc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1	16192761	BOJUSYDLKTYPID-NVNXTCNLSA-N	412.388	6.121	10	50	HKCA	
Oc1ccccc1CN1CCC(c2[nH]ncc2-c2cccc(C(F)(F)F)c2)CC1	12217529	WXRWIOSJBOGJTH-UHFFFAOYSA-N	401.432	5.181	10	50	HKCA	
Oc1ccc(-c2cncnc2)cc1CN[C@@H](c1ccccc1)c1ccc(Cl)cc1	19224709	BFHQEQHLCUHZLY-DEOSSOPVSA-N	401.897	5.382	10	50	HKCA	
CC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@@H]32)c(OC(C)=O)c1	4571177	LZHKKEGNGAAPJH-ISJBWFOZSA-N	413.473	5.517	10	50	HKCA	
COCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)SC1=S	9295911	VCGSSJYVDPYDIO-ZROIWOOFSA-N	414.335	5.101	10	50	HKCA	
CCCSc1c(C(=O)Nc2ccc(F)cc2)ccc2c1C(=O)c1ccccc1C2=O	12411394	MBHRANLNZXLCAE-UHFFFAOYSA-N	419.477	5.356	10	50	HKCA	
O=C1N=C(c2ccccc2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	2978165	NKMNEOYORXTMEY-WQRHYEAKSA-N	410.838	5.569	10	50	HKCA	
Oc1ccc2ccccc2c1/N=N/c1c(OCc2ccccc2)ccc2ccccc12	4951963	SSOOANDCDRQMJZ-ZQHSETAFSA-N	404.469	7.693	10	50	HKCA	
COc1ccc(Cl)cc1NC(=O)Nc1cc(C)ccc1/N=N/c1ccc(C)cc1	18190415	HLYJVLHHRKQBTE-CYYJNZCTSA-N	408.889	7.025	10	50	HKCA	
Cc1ccc2c(c1NC(=O)c1ccc(-c3ccccc3)cc1)C(=O)c1ccccc1C2=O	4991473	QZLCCOLJNPXELF-UHFFFAOYSA-N	417.464	5.690	10	50	HKCA	
COc1ccc2c(c1)S[C@@H](c1ccc(OC)c(C)c1)CCN2Cc1cn(C)nc1C	14984190	JXVLCTGQODIKTF-HSZRJFAPSA-N	423.582	5.298	10	50	HKCA	
CCOc1ccc(CNc2ccc3c(c2)ncn3-c2ccc(OC)cc2)cc1OC	4624602	WPWFAJXPVYISFT-UHFFFAOYSA-N	403.482	5.054	10	50	HKCA	
COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2	113355206	JOKJMQHCVVMSMH-IZDJOXEWSA-N	400.272	5.013	10	50	HKCA	
CCN(CCC(=O)OC)c1ccc(N=Nc2snc3ccc([N+](=O)[O-])cc23)cc1	256006533	VHLFTCNAACYPDY-UHFFFAOYSA-N	413.459	5.009	10	50	HKCA	
CCc1ccc(N2N=C(C)/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1	5050042	LCIXJJUGHZYCTR-KGENOOAVSA-N	400.434	5.013	10	50	HKCA	
CN(C)c1ccc([C@H]2N=NC(C3C(=O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1	103465874	VAPQWATXDJERSL-WIOPSUGQSA-N	421.500	5.623	10	50	HKCA	
CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc3ccccc23)cc1	15767775	VKVSRTDSURLONI-KNTRCKAVSA-N	417.512	5.775	10	50	HKCA	
O=C1c2ccccc2C(=O)C1C1=C[C@H](c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])N=N1	100561582	RXFMBVTZQDMTSR-XXBNENTESA-N	423.428	5.465	10	50	HKCA	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2C)o1	4557766	DTBLPPLAUAGICC-XDHOZWIPSA-N	411.288	6.368	10	50	HKCA	
Cc1cccc(N[C@@H](c2ccc3ccc(C)nc3c2O)c2c(F)cccc2Cl)n1	2978022	MDOMBJYHRLLVTB-QFIPXVFZSA-N	407.876	5.946	10	50	HKCA	
O=C(Cc1nc2ccc(Cl)cc2nc1CC(=O)c1ccccc1)c1ccccc1	623120	HTMKHJQJKURTOW-UHFFFAOYSA-N	400.865	5.134	10	50	HKCA	
O=C1/C(=C/c2ccccc2[N+](=O)[O-])SC(=S)N1c1cccc(C(F)(F)F)c1	1254076	LRMXLCIWRIWOQM-ZSOIEALJSA-N	410.398	5.019	10	50	HKCA	
Cc1ccc(NC2=NC(=O)/C(=C/c3cccc(Br)c3)S2)cc1Cl	2909056	RANWFAGXMIZABO-NVNXTCNLSA-N	407.720	5.493	10	50	HKCA	
CCCCC(=O)C[C@H](c1ccccc1)C1(Br)C(=O)c2ccccc2C1=O	22781431	USXGJGPXUGYVJB-LJQANCHMSA-N	413.311	5.133	10	50	HKCA	
COC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)/C1=C\c1ccc(Cl)c(Cl)c1	1163905	HFLWIOOGECWVSL-MFVBVHDHSA-N	416.304	5.427	10	50	HKCA	
CC[C@@H](C)c1ccccc1OCCOc1ccccc1/C=C1\SC(=S)NC1=O	22228939	ASLFECDDMLBLEM-KWPCUBQOSA-N	413.564	5.147	10	50	HKCA	
O=C1c2ccccc2C(=O)C1C1=C[C@@H](c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])N=N1	100561581	RXFMBVTZQDMTSR-CVDCTZTESA-N	423.428	5.465	10	50	HKCA	
CN(c1ccccc1)c1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1	2992865	IIIBQAANPMPRAX-CJLVFECKSA-N	416.571	5.856	10	50	HKCA	
CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)OCc1ccccc1	5554504	QWXCEHMEGFOWRH-UHFFFAOYSA-N	414.457	5.145	10	50	HKCA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1Br)[C@H]1CC=C[C@@H]21	13633892	VUQBUKWYEPSWLI-TYILLQQXSA-N	415.287	5.583	10	50	HKCA	
Cc1cccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(C(C)(C)C)cc4)S3)CC2)c1	4754703	SMWUAVFLJQSJTD-OQKWZONESA-N	419.594	5.085	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCC1	222302212	AJAVTJKZCKBOLQ-TXTKFYIRSA-N	403.482	5.047	10	50	HKCA	
Cc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCCC4)c(O)ccc3c2=O)cc1	19691244	HAFVKGSMTVKXDX-UHFFFAOYSA-N	419.399	5.214	10	50	HKCA	
CCOC(=O)c1c(C)sc2c1N(C(C)=O)c1cc(Br)ccc1S2	978739	VZYRJSAJLKYYIV-UHFFFAOYSA-N	412.330	5.145	10	50	HKCA	
Cc1oc2c(CN3CCC[C@@H](C)C3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1	2667140	CXOCDNMWNQVADN-CQSZACIVSA-N	420.534	5.316	10	50	HKCA	biogenic
N=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC=C(c3ccccc3)N12	13810436	IUTZIZIKWPGJPJ-RKJCFWPUSA-N	416.289	5.003	10	50	HKCA	
CCC(/C=C1/Sc2ccc(OC)cc2N1CC)=C1/SC(=S)N(CC)C1=O	33782061	HBJHZLQRDYRFQY-BSTPEVQJSA-N	406.598	5.013	10	50	HKCA	
COc1ccc(N2C(=O)/C(=C/c3c[nH]c4ccccc34)SC2=S)cc1Cl	1136698	PMVXASAEKYFEQW-IUXPMGMMSA-N	400.912	5.236	10	50	HKCA	
O=C(N[C@H](c1ccccc1)c1c(O)ccc2ccccc12)c1ccc(Cl)cc1Cl	1782198	CVWMWYVROPXMSE-HSZRJFAPSA-N	422.311	6.372	10	50	HKCA	
CC[C@@H](C)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S	2673109	WBIHCPQEXXGOKO-MQHRVFIMSA-N	412.363	6.253	10	50	HKCA	
CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S	5671748	PWOYDLJOSWPTGW-XMHGGMMESA-N	405.548	5.151	10	50	HKCA	
N=C1/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N=C2SC(C3CCCCC3)=NN12	13941943	KLEPPNCKIRCKCV-JSIBOBQWSA-N	404.495	5.146	10	50	HKCA	
COc1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc12	2927204	AOQZHRNWWYACLB-YBFXNURJSA-N	411.935	5.908	10	50	HKCA	
C[C@H]1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12	19791538	VFKFAHXTUGUHIJ-ZDUSSCGKSA-N	418.320	5.847	10	50	HKCA	
COc1ccc2c(c1)S[C@H](c1ccc3c(c1)OCO3)CCN2Cc1cccc(O)c1	15003375	PZWCZOFCUMUHDU-QHCPKHFHSA-N	421.518	5.373	10	50	HKCA	
O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(-c2cccc(Br)c2)o1	15799435	QJLCSPWQQSXPBI-SFQUDFHCSA-N	417.328	5.165	10	50	HKCA	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N3C[C@H]1CC=C[C@H]21	245231377	CJDVXNWSHASYPB-YBVJTHMASA-N	403.909	5.933	10	50	HKCA	biogenic
COc1ccc(Cl)cc1NC(=O)c1c(NCc2cccnc2)sc2c1CCC2	920876	FRDKOHJLKOMSLG-UHFFFAOYSA-N	413.930	5.158	10	50	HKCA	
CCOc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)cc1	1229695	YZKPHTWEBAAOJD-WJDWOHSUSA-N	420.353	5.254	10	50	HKCA	
Oc1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21	4309635	SXCVFKLKDGHZRL-UGKGYDQZSA-N	411.288	5.941	10	50	HKCA	
N=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N=C2SC(C3CCCCC3)=NN12	12285258	VABADDBYLINLQW-XKVLWOBQSA-N	422.485	5.285	10	50	HKCA	
CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCc1ccccc1C	13942562	YOBPZKYVVUEBMD-DEDYPNTBSA-N	413.564	5.194	10	50	HKCA	
Cc1ccc(C)c([C@@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)c1	864652	YKBCIGRGPCWFRE-OAQYLSRUSA-N	419.318	5.648	10	50	HKCA	
COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCc1cccc(F)c1	14010127	IWGGCKUVQRAERR-HMAPJEAMSA-N	416.452	5.219	10	50	HKCA	
COc1ccc2c(c1)c(=O)oc1cc(OCc3c(Cl)cccc3Cl)ccc12	1805005	VESBMUMMQNARAW-UHFFFAOYSA-N	401.245	5.841	10	50	HKCA	
CCc1cc(C)cc(OCCn2cc(/C=C3/SC(=S)NC3=O)c3ccccc32)c1	13402356	QLLLJXWHKQLHOB-FYJGNVAPSA-N	422.575	5.080	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(C)ccc1OCc1ccccc1Cl	4873117	LCSACJGCAPSWLM-PXLXIMEGSA-N	416.908	6.034	10	50	HKCA	
COc1ccc([C@@H](NC(=O)c2ccccc2)c2c(O)ccc3ccccc23)cc1OC	5060346	HWBWCPLTILZUBR-RUZDIDTESA-N	413.473	5.082	10	50	HKCA	
CC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(=O)c1ccccc1C3=O	85224790	NREMKCAHBDRWFB-UHFFFAOYSA-N	403.275	5.531	10	50	HKCA	in-vitro
O=C1c2ccccc2-c2onc3c(Br)cc(NCc4ccccc4)c1c23	4744367	GXEABOCBCATMTN-UHFFFAOYSA-N	405.251	5.414	10	50	HKCA	
O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)SC(=S)N1Cc1ccco1	1162344	CGLVVFUBGZFKOH-MOSHPQCFSA-N	407.516	5.260	10	50	HKCA	
CCCCC1(C)OC(=O)C(=Cc2ccc(-c3cccc(Br)c3)o2)C(=O)O1	2376330	COSFVIUDFXAUOT-UHFFFAOYSA-N	419.271	5.099	10	50	HKCA	
Cc1ccc(OCc2cccc3ccccc23)c(/C=C2\SC(=S)N(C)C2=O)c1	1164336	PDHPCTWKFIKABM-BKUYFWCQSA-N	405.544	5.558	10	50	HKCA	
CCc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(O)=NC1=S	8914538	HRNVRYHTEGTSSJ-QGOAFFKASA-N	420.465	5.320	10	50	HKCA	
COc1ccc([C@@H]2CC(=O)Oc3c2c2nc4ccccc4nc2c2ccccc32)cc1O	217905737	MVTAORQBJXMKBN-KRWDZBQOSA-N	422.440	5.091	10	50	HKCA	biogenic
C[C@@H]1CCCCN1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12	4247251	NLUMALRDFQBAAL-CQSZACIVSA-N	406.507	5.150	10	50	HKCA	biogenic
CCN(CC)c1ccc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc1	2977224	IUSFCIPCWLGARI-DEOSSOPVSA-N	412.537	5.692	10	50	HKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)[C@H]1CC1(c1ccccc1)c1ccccc1	22341379	OOOVGVTVOBELIC-YQIGTUNFSA-N	417.512	7.047	10	50	HKCA	
CC1=NN(c2cccc(Cl)c2C)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1	8575419	MFNVGHGHZHHMQK-ATVHPVEESA-N	421.840	5.623	10	50	HKCA	
CC[C@H](C)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S	2673111	WBIHCPQEXXGOKO-XBTXGSBDSA-N	412.363	6.253	10	50	HKCA	
COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(Cl)ccc2O)cc1	4309644	NXMDOTLESVFPMP-NFBKMPQASA-N	406.869	5.297	10	50	HKCA	
COc1ccc(C(=O)N[C@@H](c2ccccc2Cl)c2c(O)ccc3ccccc23)cc1	2979519	MUPJWZFTJXBWCG-DEOSSOPVSA-N	417.892	5.727	10	50	HKCA	
Oc1ccc(-c2nc3ccccc3s2)cc1CNCc1cccc(C(F)(F)F)c1	299776914	FGHXDSUHGRXVBU-UHFFFAOYSA-N	414.452	5.978	10	50	HKCA	
C[C@H](Oc1cccc(Br)c1)c1nc(-c2ccc(-n3cccc3)cc2)no1	1423479	HWTUQYQMLWVDJH-AWEZNQCLSA-N	410.271	5.430	10	50	HKCA	
CCOc1ccc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1	2863262	HLIMAZXIHFPEFE-NRFANRHFSA-N	405.885	5.589	10	50	HKCA	
O=[N+]([O-])c1cccc([C@H](Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)c1	4759489	KMQVCVLZHQSGLT-IBGZPJMESA-N	406.829	5.099	10	50	HKCA	
CCCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1	15011025	QOWHYLNQAXSECL-CYVLTUHYSA-N	401.422	5.441	10	50	HKCA	
COc1cc([C@@H]2Nc3c(C)cccc3[C@H]3C=CC[C@@H]32)cc(Br)c1OC	4757573	XBJNOLZWBKIZPE-IIMJZQEZSA-N	400.316	5.601	10	50	HKCA	
COc1ccc([C@@H]2Nc3ccc(Br)cc3[C@H]3C=CC[C@H]32)cc1[N+](=O)[O-]	4758064	KVGKTBJNHOCAGT-KSMMKXTCSA-N	401.260	5.192	10	50	HKCA	
O=C1c2ccccc2-c2onc3c(NCc4ccccc4)cc(Nc4ccccc4)c1c23	95498623	NISXMDMHVOVZNK-UHFFFAOYSA-N	417.468	6.395	10	50	HKCA	
O=C(O)c1ccccc1-c1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)o1	8872377	PNERZDHCXUYCAR-XDHOZWIPSA-N	421.499	5.046	10	50	HKCA	
CCCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C	245296118	KSIZUTVDJYRPBL-PIYXRGFCSA-N	409.618	5.008	10	50	HKCA	
O=C(COc1ccccc1)N[C@H](c1ccccc1Cl)c1c(O)ccc2ccccc12	2981924	MLHDWKXNYCVVIU-RUZDIDTESA-N	417.892	5.483	10	50	HKCA	
Fc1ccccc1[C@@H]1[C@@H]2CC=C[C@@H]2c2cc(Br)cc3c2N1C[C@@H]1CC=C[C@H]31	229902687	FIVHFHLIFPNXEH-MIRVAYRJSA-N	422.341	6.483	10	50	HKCA	
O=[N+]([O-])c1cccc([C@@H]2[C@@H]3CC=C[C@@H]3c3cc(Cl)cc4c3N2C[C@@H]2CC=C[C@@H]42)c1	226769833	WQAFVILMELQOJK-QCUMIWAISA-N	404.897	6.143	10	50	HKCA	
CC(C)CN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S	1112805	NFVXLZQNFSZBEJ-SXGWCWSVSA-N	411.470	5.823	10	50	HKCA	
O=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1Cc1ccccc1	2217486	DGOZGMKWTQDTSZ-UNOMPAQXSA-N	422.487	5.256	10	50	HKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CCC)c3ccccc32)SC1=S	2305401	ZRBAVBMRZWUQNB-IJYGLTAASA-N	416.612	5.231	10	50	HKCA	
COc1ccc([C@@H](CCNCc2ccc(N(C)C)cc2)[C@@H]2CCOC(C)(C)C2)cc1	3999375	VFGLKIPXEJOLJJ-RCZVLFRGSA-N	410.602	5.230	10	50	HKCA	biogenic
CCN(CC)c1ccc(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)cc1	15011185	FCCLCZHYFFHBSB-FXBPSFAMSA-N	410.608	5.367	10	50	HKCA	
O=C(O)c1ccccc1-c1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)o1	15011691	WFBHPOADSUFDHU-LDADJPATSA-N	407.472	5.051	10	50	HKCA	
O=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2C(=O)c1ccc2ccccc2c1	1214623	CGBPQMWLJSJZIK-UHFFFAOYSA-N	420.342	5.458	10	50	HKCA	
CCOC(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N3C[C@H]1CC=C[C@H]21	4321244	AVJMLGPBLBABFW-KRKXHZOKSA-N	415.508	5.897	10	50	HKCA	
Nc1ccc(Oc2ccc3c(c2)Oc2cc(O)ccc2[C@]32OC(=O)c3ccccc32)cc1	27638822	SKRNNOWWEXPZBB-SANMLTNESA-N	423.424	5.335	10	50	HKCA	in-vitro
COc1ccc([C@H]2N=NC(C3C(=O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1	100930482	FOBAWJWVAUKSLG-XUZZJYLKSA-N	408.457	5.565	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1Cc1ccccc1	13304520	NPCLQZCJNCICSH-XDHOZWIPSA-N	411.935	6.001	10	50	HKCA	
COCc1ccc(CN2CC[C@@H](c3cccc(F)c3)Sc3cc(OC)ccc32)o1	12247100	BRQISEBECAFFTI-QFIPXVFZSA-N	413.514	5.817	10	50	HKCA	
O=[N+]([O-])c1cccc([C@@H]2[C@@H]3CC=C[C@@H]3c3cc([N+](=O)[O-])cc4c3N2C[C@@H]2CC=C[C@H]42)c1	224732001	CSBBIUMQTYQSLT-REJRFELZSA-N	415.449	5.397	10	50	HKCA	
CCN1C(=O)/C(=C\c2cccc(OCc3c(Cl)cccc3Cl)c2)SC1=S	6470627	SVGGOLDGOQMYPO-LICLKQGHSA-N	424.374	5.794	10	50	HKCA	
CN(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc3o2)cc1	2893080	PIWBSVXIXJTCJM-UHFFFAOYSA-N	413.521	6.111	10	50	HKCA	
COc1ccc(-c2ccc(C(=S)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1	1154152	HGVGMMABAUPSIU-UHFFFAOYSA-N	412.942	5.106	10	50	HKCA	
CCCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCCC)Sc2ccccc21	2572346	VBFRASUJWLKNDA-UHFFFAOYSA-N	421.655	7.256	10	50	HKCA	
O=C(Cc1ccccc1)N[C@H](c1ccccc1Cl)c1c(O)ccc2ccccc12	2870314	CIFHGWKIDSYWIS-RUZDIDTESA-N	401.893	5.647	10	50	HKCA	
Cc1ccc(-c2cc(C(=O)O)c(C)n2-c2ccc(F)cc2Br)cc1C	4237783	UXXCASCTMBWSQM-UHFFFAOYSA-N	402.263	5.669	10	50	HKCA	
CCCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)N(c2ccc3ccccc3c2)N=C1C	4845426	XUQIFJABJLNQPT-JCMHNJIXSA-N	415.449	5.343	10	50	HKCA	
Cc1ccc(/N=N/c2ccc(C)cc2NC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1	17746499	YDCZDGAYCWOERN-OCEACIFDSA-N	403.442	6.579	10	50	HKCA	
C[C@@H]1CN(c2ccc([N+](=O)[O-])c(C[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)C[C@@H](C)N1	22023119	XNKLWIDARJREHD-CSRXQTJBSA-N	411.590	5.176	10	50	HKCA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C(=O)C[C@]4(C)[C@@H]3CC[C@]12C	257348180	BYSWDNBNMZHMHK-JCYQVKKCSA-N	400.647	6.856	10	50	HKCA	
Cc1ccccc1C(=O)C[C@@H](c1ccccc1)C1(Cl)C(=O)c2ccccc2C1=O	3123125	GIUYTLHYEURICC-NRFANRHFSA-N	402.877	5.408	10	50	HKCA	
Cc1ccc(C)c([C@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)c1	864653	YKBCIGRGPCWFRE-NRFANRHFSA-N	419.318	5.648	10	50	HKCA	
Cc1cccc(C(=O)C[C@H](c2ccccc2)C2(Cl)C(=O)c3ccccc3C2=O)c1	2345488	MTDCHCWALDUICG-OAQYLSRUSA-N	402.877	5.408	10	50	HKCA	
CN1C(=O)/C(=C\c2cccc(OCc3c(Cl)cccc3Cl)c2)SC1=S	4725674	IFBQRPBMUMZTHM-CXUHLZMHSA-N	410.347	5.403	10	50	HKCA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21	13615445	FFCHPLAHVHEEJE-JTDSTZFVSA-N	415.287	5.583	10	50	HKCA	
C[Si](C)(C)CNc1cc(Nc2ccccc2)c2c3c(onc13)-c1ccccc1C2=O	195771879	PUWRIFGQPLMYTQ-UHFFFAOYSA-N	413.553	6.072	10	50	HKCA	
COc1ccc([C@@H]2N=NC(C3C(=O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1	100930483	FOBAWJWVAUKSLG-URXFXBBRSA-N	408.457	5.565	10	50	HKCA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@@H]21	13615448	FFCHPLAHVHEEJE-GPMSIDNRSA-N	415.287	5.583	10	50	HKCA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2	229977744	DQXWFOCJQYKYMF-FZGCSJHNSA-N	406.957	6.181	10	50	HKCA	
CCOc1ccccc1NC(=O)c1c(NCc2ccccn2)sc2c1CCCCC2	920932	KDMIONNKZSNYGF-UHFFFAOYSA-N	421.566	5.675	10	50	HKCA	
Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3ccc(C(C)(C)C)cc3)S2)CC1	4754567	GPDKJDQTCPOKSM-OQKWZONESA-N	419.594	5.085	10	50	HKCA	
Cc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccccc1	22309884	DKBDNCVMCSDIGK-MOSHPQCFSA-N	408.523	5.639	10	50	HKCA	
COc1ccc(C(=O)N[C@H](c2ccccc2OC)c2c(O)ccc3ccccc23)cc1	2978434	PQZYFIHOABIQOJ-RUZDIDTESA-N	413.473	5.082	10	50	HKCA	
CCOc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCc1cccc(C)c1	13940274	MJXOHVARUYJWBD-LICLKQGHSA-N	419.955	5.115	10	50	HKCA	
O=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)SC(=S)N1c1ccc(F)cc1	3003076	SGPFFLYPDUJBJM-WQRHYEAKSA-N	415.898	6.145	10	50	HKCA	
Cc1ccccc1COc1cccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1	22497093	JDYHHOFSQCHQMP-BKUYFWCQSA-N	421.543	5.568	10	50	HKCA	
O=C1c2ccccc2C(=O)C1C1=C[C@@H](c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])N=N1	100561577	RXFMBVTZQDMTSR-WMZHIEFXSA-N	423.428	5.465	10	50	HKCA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1Br)[C@@H]1CC=C[C@H]21	4309890	VUQBUKWYEPSWLI-KSMMKXTCSA-N	415.287	5.583	10	50	HKCA	
Oc1c([C@@H](Nc2ccccn2)c2c(F)cccc2Cl)cc(Cl)c2cccnc12	15016963	QPRHRZANSCEYHV-LJQANCHMSA-N	414.267	5.983	10	50	HKCA	
O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccccc1	1121602	SFAOCAPMYVDLBK-UHFFFAOYSA-N	407.516	5.497	10	50	HKCA	
COc1ccc([C@@H]2N=NC(C3C(=O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1	100930486	FOBAWJWVAUKSLG-QPPBQGQZSA-N	408.457	5.565	10	50	HKCA	
COc1ccc2c(c1)S[C@H](c1ccccc1OC)CCN2CCCC(F)(F)F	14985830	VXUADRHOXSRIPM-IBGZPJMESA-N	411.489	6.090	10	50	HKCA	
O=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccc(Cl)cc1Cl	3000669	HKFKLTKYMSXISC-AUWJEWJLSA-N	411.291	5.307	10	50	HKCA	
O=C1/C(=C\c2cccc(Oc3ccccc3)c2)SC(=S)N1CCc1ccccc1	5736550	CLGPLTHKNPLZEX-OQKWZONESA-N	417.555	5.923	10	50	HKCA	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(I)cc2[C@@H]2C=CC[C@H]21	43769590	OESCYOPBCJNBJJ-SNUQEOBHSA-N	418.234	5.026	10	50	HKCA	
COc1cc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)cc(Br)c1OC	1071105	OSSFWALRIZNRFB-JCGVRSQUSA-N	404.279	5.432	10	50	HKCA	
O=C(Oc1cccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1)c1ccccc1	13574926	JCVUJFBHHWUQIY-HKWRFOASSA-N	417.511	5.312	10	50	HKCA	
COc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCC3)c(OC)c1	729131	DJABWFAHGUUFQO-UHFFFAOYSA-N	414.552	5.180	10	50	HKCA	
O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc2c1C(=O)c1ccccc1C2=O	8455699	GYFXEHMQYVUZHW-PKNBQFBNSA-N	422.267	5.421	10	50	HKCA	
CCOc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCCCC2	1151659	ARFWFBRBFXKHNO-UHFFFAOYSA-N	424.566	6.182	10	50	HKCA	
O=C1/C(=C\c2cccc([N+](=O)[O-])c2)SC(=S)N1c1cccc(C(F)(F)F)c1	1194917	NYZSIEKTBHGRPY-RIYZIHGNSA-N	410.398	5.019	10	50	HKCA	
Cc1ccnc(N[C@@H](c2ccc([N+](=O)[O-])cc2)c2ccc3ccc(C)nc3c2O)c1	4978759	QOROSSPFXOLAQI-NRFANRHFSA-N	400.438	5.062	10	50	HKCA	
O=C(CF)N[C@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	18024213	PZUBJZYYQRARFX-KGHZBTQCSA-N	403.672	5.296	10	50	HKCA	
COc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3F)SC2=S)cc1	6645212	QOLVMXNLXVJJEO-OQLLNIDSSA-N	424.316	5.003	10	50	HKCA	
Oc1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccco3)=NN21	25559782	IUKUBAILIDRNDQ-JXFKEZNVSA-N	401.249	5.534	10	50	HKCA	
CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1	4706856	SLPAIKVYOBQNBI-DTQAZKPQSA-N	401.897	5.276	10	50	HKCA	
O=C1c2ccccc2-c2onc3ccc(Oc4c(F)c(F)c(F)c(F)c4F)c1c23	1831020	YYSBGRJRRWOOJO-UHFFFAOYSA-N	403.262	5.527	10	50	HKCA	
Oc1c([C@H](Nc2ccccn2)c2cccc(Oc3ccccc3)c2)ccc2cccnc12	3003530	WJNJQDQWGRQWCD-RUZDIDTESA-N	419.484	6.329	10	50	HKCA	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1	100072137	ZMKDOSCDTFXBMX-LDADJPATSA-N	407.813	5.314	10	50	HKCA	
O=C(c1ccc(Br)cc1)c1cc(Cl)ccc1NCc1ccccc1	2031426	FWCYQJPKADLIBV-UHFFFAOYSA-N	400.703	5.946	10	50	HKCA	
COc1cc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC	4172152	OSSFWALRIZNRFB-VBHSOAQHSA-N	404.279	5.432	10	50	HKCA	
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[C@@H](c1cc(Br)ccc1O)N2	2269744	HUQQKHCPDVDHOZ-IBGZPJMESA-N	404.348	6.253	10	50	HKCA	
COc1ccc([C@@H]2Nc3ccc(Br)cc3[C@@H]3C=CC[C@@H]32)cc1[N+](=O)[O-]	4172088	KVGKTBJNHOCAGT-TYILLQQXSA-N	401.260	5.192	10	50	HKCA	
OC(CNc1ccc(Nc2ccccc2)cc1)CNc1ccc(Nc2ccccc2)cc1	4981470	OXZJJQSTTQFSMU-UHFFFAOYSA-N	424.548	6.059	10	50	HKCA	
CC(C)CN(Cc1c(O)ccc2c(=O)c(-c3ccccc3Cl)coc12)CC(C)C	19791812	IPNVJFQXZQLLBQ-UHFFFAOYSA-N	413.945	5.933	10	50	HKCA	
CCC[C@]1(O)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C	245296123	KSIZUTVDJYRPBL-WHLAGOTQSA-N	409.618	5.008	10	50	HKCA	
O=C1/C(=C/c2ccc(Sc3ccccc3)o2)SC(=S)N1Cc1ccccc1	1160488	VEULDROBVIMNIO-AQTBWJFISA-N	409.557	5.832	10	50	HKCA	
COc1ccc(C(=O)N[C@@H](c2ccc(OC)cc2)c2c(O)ccc3ccccc23)cc1	2982479	VHSHUPIOZWMHRH-VWLOTQADSA-N	413.473	5.082	10	50	HKCA	
COc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CC[C@H](C)C3)cc1	795744	PRCAPKYBQBBSCS-HNNXBMFYSA-N	407.539	5.141	10	50	HKCA	
CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(Cl)c(Cl)c1	13602899	SJEFUDIBSPMDCG-WJDWOHSUSA-N	402.277	5.261	10	50	HKCA	
COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N2	111478226	QHMGZHAVBAQNRN-FTLABTOESA-N	419.264	5.515	10	50	HKCA	
O=[N+]([O-])c1ccc(Cl)c([C@@H]2Nc3ccc(Br)cc3[C@H]3C=CC[C@H]32)c1	1096140	WCRNQNSYYFNUAI-VEVIJQCQSA-N	405.679	5.837	10	50	HKCA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@H]21	4817284	LFJRRMWGJUWZMX-QUJCMNEKSA-N	405.281	6.127	10	50	HKCA	
COc1cc(/C=C2/C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2C)ccc1O	4844938	IHMITJUYRAFJAK-LFYBBSHMSA-N	411.672	5.167	10	50	HKCA	
CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=C1\C(=O)N(c2ccccc2)N=C1C	19834148	SYCVVGKPMRQXDX-MFUQELJTSA-N	419.550	5.598	10	50	HKCA	
O=C1c2ccccc2C(=O)C1(c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1	2986841	HDSRSUVFAADFSW-UHFFFAOYSA-N	422.911	6.489	10	50	HKCA	
COc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2c(O)ccc3ccccc23)cc1	2978591	RWIZVIYUODONSA-DEOSSOPVSA-N	417.892	5.727	10	50	HKCA	
Oc1ccc(-c2ccccn2)cc1CN[C@H](c1ccccc1)c1ccc(Cl)cc1	11786080	XVRJUKHJDAIXGK-RUZDIDTESA-N	400.909	5.987	10	50	HKCA	
COc1cc([C@@H]2Nc3c(C)cccc3[C@@H]3C=CC[C@H]32)cc(Br)c1OC	13425205	XBJNOLZWBKIZPE-NBQZKYEYSA-N	400.316	5.601	10	50	HKCA	
Clc1cc(Cl)c2c(-c3ccccc3)n(-c3ccccc3)nc(-c3ccccc3)c1-2	2495425	JVFLXSSDUCIDRH-UHFFFAOYSA-N	415.323	7.618	10	50	HKCA	biogenic
O=C1c2ccccc2C(=O)C1C1=C[C@H](c2ccccc2)[C@@H](c2c[nH]c3ccccc23)N=N1	109648984	GTDANCICPJYRQQ-NLFFAJNJSA-N	417.468	6.038	10	50	HKCA	
CCc1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1	781553	TUKGQHYMGHPXPZ-UHFFFAOYSA-N	419.502	5.281	10	50	HKCA	
O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1cccs1	1795871	CZMUKMGKQXFQOQ-UHFFFAOYSA-N	420.562	5.015	10	50	HKCA	
O=[N+]([O-])c1cccc([C@@H](Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)c1	4759491	KMQVCVLZHQSGLT-LJQANCHMSA-N	406.829	5.099	10	50	HKCA	
Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)c1	1188108	IWFOBOJCBLNLGU-UNOMPAQXSA-N	422.487	5.569	10	50	HKCA	
O=C1N=C(O)/C(=C\c2c3ccccc3cc3ccccc23)C(=O)N1Cc1ccccc1	1225747	JLYSYYUVKYZZLN-HZHRSRAPSA-N	406.441	5.495	10	50	HKCA	
COc1ccc([C@@H](CCN(Cc2ccc(N(C)C)cc2)C(C)=O)c2ccccc2)cc1	2841848	DSWCSFQSPDSZNX-MHZLTWQESA-N	416.565	5.332	10	50	HKCA	
CCN(CC)P(=N/N=N/c1nc2ccccc2s1)(N(CC)CC)N(CC)CC	4381156	LQOCTYKKZOUFJX-QURGRASLSA-N	423.571	6.267	10	50	HKCA	
COc1ccc2c(c1)S[C@H](c1ccc(OC)c(C)c1)CCN2Cc1cnn(C)c1C	12453065	UDLMFVUIYNUSTR-QHCPKHFHSA-N	423.582	5.298	10	50	HKCA	
CC(C)CC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O	801027	RYNCRISZMOBICO-HXUWFJFHSA-N	403.309	5.499	10	50	HKCA	
CCN(CC)c1ccc(/C=C2/SC(=S)N(CNc3cccc(C)c3)C2=O)cc1	2873019	DKILCMCDNFBODA-XSFVSMFZSA-N	411.596	5.112	10	50	HKCA	
CC(=O)N(CC[C@@]1(c2ccccc2)CCOC(C)(C)C1)Cc1ccc(N(C)C)cc1	3999271	IWHXLLSJJIZVCM-AREMUKBSSA-N	408.586	5.018	10	50	HKCA	biogenic
CCCC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1cc(Cl)c2cccnc2c1O	13402230	FHZWPXVIPFVYMQ-GOSISDBHSA-N	423.727	5.906	10	50	HKCA	
CC(C)CN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)SC1=S	1113667	MXLCKOBPBJNAIP-MTJSOVHGSA-N	406.576	5.547	10	50	HKCA	
COc1ccc(N2C(=O)/C(=C\c3ccc(OC)c4ccccc34)SC2=S)cc1	4838776	BUMMUFJVEANZMH-DEDYPNTBSA-N	407.516	5.263	10	50	HKCA	
CCN(Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)coc12)C1CCCCC1	19790398	BVRGVSWCKSSWRN-UHFFFAOYSA-N	407.510	5.329	10	50	HKCA	
Oc1ccccc1CN1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1	15008591	OTNDROOXNHSCHR-QHCPKHFHSA-N	422.532	5.291	10	50	HKCA	
O=C1/C(=C/c2c[nH]c3ccccc23)SC(=S)N1c1cccc(C(F)(F)F)c1	19732860	WCJQSMQMKNNZJC-PXNMLYILSA-N	404.438	5.593	10	50	HKCA	
CCOc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)SC2=S)cc1	33325997	YZKPHTWEBAAOJD-LFIBNONCSA-N	420.353	5.254	10	50	HKCA	
O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1c1cccc(Br)c1	1736918	UIMOYXHAVRPBAF-ZSOIEALJSA-N	410.745	5.508	10	50	HKCA	
Cc1oc2c(CN3CCC(C)CC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1	2667144	FUTJYHVXSCCQDJ-UHFFFAOYSA-N	420.534	5.316	10	50	HKCA	biogenic
CCCc1nc2cccnc2n1C1CCN(Cc2ccc(N(CC)CC)cc2)CC1	12151356	XZCFEQWSXIPMKL-UHFFFAOYSA-N	405.590	5.067	10	50	HKCA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2	229933943	KOLACZLVBICEFL-FZGCSJHNSA-N	417.509	5.436	10	50	HKCA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@@H]21	13615524	RAURYULKSQUDIB-IIDMSEBBSA-N	401.260	5.192	10	50	HKCA	
COc1cccc([C@H]2CCN(Cc3cccc(OC)c3O)c3ccccc3S2)c1	12036251	PDLJXWZUCDILRK-JOCHJYFZSA-N	407.535	5.653	10	50	HKCA	
COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)SC1=S	2929920	DIQAEJLSDUAIGQ-STZFKDTASA-N	422.575	5.095	10	50	HKCA	
O=C(O)c1cc(Br)cc2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@@H]21	16448010	JTSKVOSKMLKYDU-JKIFEVAISA-N	404.691	5.627	10	50	HKCA	
O=C(N[C@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(=O)c1ccccc1)c1ccco1	18126897	WEGBNVJTBUUKNO-USTXVIIHSA-N	424.460	5.746	10	50	HKCA	
S=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(c2cccc(Cl)c2)CC1	1471381	RZBKJYVYOJSFHT-UHFFFAOYSA-N	417.361	5.751	10	50	HKCA	
COCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)SC1=S	2987924	YOPDLRSJNGGLKF-DHDCSXOGSA-N	414.335	5.101	10	50	HKCA	
Cc1[nH]c2ccccc2c1/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O	13590156	MWIMHTJDBWEHAQ-YVLHZVERSA-N	418.465	5.901	10	50	HKCA	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N3C[C@@H]1CC=C[C@H]21	245231706	IXGVBQGFTCJTJG-SLEIARFRSA-N	414.461	5.187	10	50	HKCA	
O=C1/C(=C/c2ccc(Sc3ccccc3)o2)SC(=S)N1c1ccccc1F	3002076	IYOGDBMVPISBJL-ATVHPVEESA-N	413.520	5.976	10	50	HKCA	
COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OCCC(C)C	13810070	GQKKWDKBLZWTCX-ZHZULCJRSA-N	419.612	5.654	10	50	HKCA	
CCN(CC)c1ccc(/N=N/c2c(Br)cccc2Br)cc1	4774736	RBQUXXITCQLGHF-FMQUCBEESA-N	411.141	6.473	10	50	HKCA	
CC(C)CN(Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12)CC(C)C	19789592	LNRMQNPXCIIECJ-UHFFFAOYSA-N	413.945	5.933	10	50	HKCA	biogenic
CCCCOP(=O)(OCCCC)[C@H](Nc1ccccc1)c1ccc(N(C)C)cc1	4806396	OOGQTSBGSUFLAJ-QHCPKHFHSA-N	418.518	6.690	10	50	HKCA	
CC(C)CC(=O)N[C@@H](c1ccc(Cl)cc1Cl)c1c(O)ccc2ccccc12	2814569	VNRNBUTVWGGSNR-QFIPXVFZSA-N	402.321	6.104	10	50	HKCA	
O=C(O)c1cc(-c2cccc(/N=N/c3c(O)ccc4ccccc34)c2)nc2ccccc12	23114767	XGTCXTQTJRVCLE-ZQHSETAFSA-N	419.440	6.874	10	50	HKCA	
CCC(=O)Oc1c(-c2ccc(Cl)cc2)c2nc3ccccc3nc2c2ccccc12	4309810	NQYSSPCEFPWYMK-UHFFFAOYSA-N	412.876	6.572	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)c(Cl)c2)c1C	22298750	VLWHDKDOCFPYJN-NDENLUEZSA-N	407.876	5.693	10	50	HKCA	
CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1	3634697	NMASCUNFMWKUCZ-UHFFFAOYSA-N	412.283	5.127	10	50	HKCA	
O=C1c2ccccc2C(=O)c2c1c(NCc1ccccc1)cc1oc3ccccc3c21	1848444172	RWAZCRWPCYWTBC-UHFFFAOYSA-N	403.437	5.974	10	50	HKCA	
COc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1	1108696	HODCFGMPNXBCQP-UHFFFAOYSA-N	414.299	5.354	10	50	HKCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(c3ccccc3)C2=O)c2ccccc21	1808275	WVKRZWHJXOFVEF-VXPUYCOJSA-N	422.575	5.390	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC(=S)N1c1cccc(Cl)c1	8712094	DLLKYHVMSKOMKC-WOJGMQOQSA-N	415.898	6.145	10	50	HKCA	
Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=S)cc1	1159343	POBHQSFBMUODMJ-UNOMPAQXSA-N	422.487	5.569	10	50	HKCA	
CC[C@@H](C)c1ccccc1OCCOc1cccc(/C=C2\SC(=S)NC2=O)c1	5102433	AGPZARALFMYPHR-KWPCUBQOSA-N	413.564	5.147	10	50	HKCA	
CCN(CC)c1ccc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc1	2977225	IUSFCIPCWLGARI-XMMPIXPASA-N	412.537	5.692	10	50	HKCA	
COc1cccc(/C=C2\SC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c1OC	1776110942	JTYMZORGPBRZNU-SXGWCWSVSA-N	405.928	5.071	10	50	HKCA	
COc1ccccc1NC[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21	626485	IYASSKGRGYLLQJ-INIZCTEOSA-N	415.320	5.583	10	50	HKCA	
CCOc1cc(C)c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1C(C)C	15011037	QKQTXVQJSFFBDF-ODLFYWEKSA-N	401.553	5.512	10	50	HKCA	
COc1cc([C@@H]2CC(=O)Oc3c2c2nc4ccccc4nc2c2ccccc32)ccc1O	217887145	JCTCVEBOBAYBAW-KRWDZBQOSA-N	422.440	5.091	10	50	HKCA	biogenic
CC(C)(C)C1(C)OC(=O)C(=Cc2ccccc2OCc2ccccc2Cl)C(=O)O1	2970961	ZRYPHBXLJNYNCG-UHFFFAOYSA-N	414.885	5.165	10	50	HKCA	
Cc1cc(C)c(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)c(C)c1	3076480	RJNYJPWGTJVJKK-UHFFFAOYSA-N	420.328	5.034	10	50	HKCA	
COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccccc1O)CC2	5010345	CMMRBJKEUPHUEY-XMMPIXPASA-N	409.913	5.211	10	50	HKCA	
O=C(O)c1cc(Br)cc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21	2883343	JTSKVOSKMLKYDU-JJRVBVJISA-N	404.691	5.627	10	50	HKCA	
COC(=O)c1cc(-n2nc(C)c(/N=N/c3cccc([N+](=O)[O-])c3)c2C)ccc1Cl	17070452	VNYABXMOQRKRGD-QURGRASLSA-N	413.821	5.253	10	50	HKCA	
O=C1C(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(c2ccccc2)=NN1c1ccccc1	2049252121	VSRAKSZJEXWQGO-UHFFFAOYSA-N	424.887	6.435	10	50	HKCA	
CCOc1cccc(CN2CCC[C@H](c3[nH]ncc3-c3ccc(Cl)cc3)C2)c1O	12151041	QEJOOLDERKEIGD-KRWDZBQOSA-N	411.933	5.214	10	50	HKCA	
CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3\SC(=S)NC3=O)cc2)cc1	15800206	UAGWMVZZCFOGHA-KWPCUBQOSA-N	413.564	5.147	10	50	HKCA	
Cc1cccc(/N=N/c2cc(C(=O)Nc3ccccc3N(C)C)c(O)c3ccccc23)c1	4044749	UREUPLZDGBTWAZ-ZQHSETAFSA-N	424.504	6.588	10	50	HKCA	
Oc1c([C@@H](Nc2ccccn2)c2cccc(OC3CCCC3)c2)ccc2cccnc12	2868403	GLUBUPGDNWUQTD-DEOSSOPVSA-N	411.505	5.858	10	50	HKCA	
O=C1/C(=C\c2cccc(OCc3ccccc3)c2)SC(=S)N1c1ccccc1	2897078	QCELZIIPNBYDOT-RCCKNPSSSA-N	403.528	5.671	10	50	HKCA	
Oc1c([C@@H](Nc2ccccn2)c2cccc(Oc3ccccc3)c2)ccc2cccnc12	3003529	WJNJQDQWGRQWCD-VWLOTQADSA-N	419.484	6.329	10	50	HKCA	
Cc1ccnc(N[C@@H](c2ccc3cccnc3c2O)c2c(Cl)cccc2Cl)c1	2977183	LNQAUBSYKUMDRN-NRFANRHFSA-N	410.304	6.152	10	50	HKCA	
CCOc1cccc(CN2CCC[C@@H](c3nc(C)ncc3-c3cccc(C)c3)C2)c1O	20543341	RPDFUNAEFNIQSB-OAQYLSRUSA-N	417.553	5.244	10	50	HKCA	
O=C1/C(=C/c2ccc(Br)s2)SC(=S)N1Cc1ccc(F)cc1	1151706	JASVWEDGNHMTCN-GHXNOFRVSA-N	414.346	5.051	10	50	HKCA	
Cc1cccc(N2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)c1C	2903241	RAPKHGMLAOSHME-YBEGLDIGSA-N	404.354	5.472	10	50	HKCA	
CN(C)c1ccc([C@@H](NC(=O)Cc2ccccc2)c2c(O)ccc3ccccc23)cc1	5059871	VAFNHEBJHXGMSW-HHHXNRCGSA-N	410.517	5.060	10	50	HKCA	
COC(=O)C1=C(C)N([C@H](C)c2ccccc2)C(=O)/C1=C\c1ccc(Cl)c(Cl)c1	1163907	HFLWIOOGECWVSL-GPLLRDDGSA-N	416.304	5.427	10	50	HKCA	
CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1	1779799	WWELTRQGJKLDIB-UHFFFAOYSA-N	413.517	6.251	10	50	HKCA	
Cc1ccc(C2=C/C(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C(=O)O2)cc1	5067165	CODHHZDGGRWYSM-YBEGLDIGSA-N	407.809	5.798	10	50	HKCA	
CCCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1	15011027	LIFVZYNSRJDMGV-HKWRFOASSA-N	424.422	6.552	10	50	HKCA	
Oc1ccc(/N=N/c2ccccc2)cc1C(=S)N1CCN(Cc2ccccc2)CC1	19873639	WOQPEEYMBIDEKI-OCEACIFDSA-N	416.550	5.301	10	50	HKCA	
COc1ccc2c(c1)S[C@H](c1ccc3c(c1)OCO3)CCN2Cc1ccccn1	12453802	DFUSBXOVVDMIGH-QFIPXVFZSA-N	406.507	5.063	10	50	HKCA	
COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(Cl)ccc2O)cc1	248248484	NXMDOTLESVFPMP-REWPJTCUSA-N	406.869	5.297	10	50	HKCA	
COc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(F)cc2)C1=O	2357264	FKMGNNYORZNEIJ-OQLLNIDSSA-N	424.316	5.003	10	50	HKCA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21	169684056	HWTRKWRLQBDHNK-ZRCGQRJVSA-N	403.884	6.537	10	50	HKCA	
O=C(Cc1ccccc1)N[C@@H](c1ccc(Cl)cc1)c1ccc2cccnc2c1O	855593	QKUARQZZQSNWOP-QFIPXVFZSA-N	402.881	5.042	10	50	HKCA	
Cc1ccnc(N[C@@H](c2ccc3ccc(C)nc3c2O)c2c(F)cccc2Cl)c1	15016650	SYYZYVVAJRRBMP-QFIPXVFZSA-N	407.876	5.946	10	50	HKCA	
O=C1/C(=C\C(Br)=C/c2ccccc2)SC(=S)N1C1CCCCC1	104526565	GLEWVMIFFMPJOX-MHMBTURYSA-N	408.386	5.499	10	50	HKCA	
Oc1c(-c2ccc(Br)cc2)c2nc3ccccc3nc2c2ccccc12	4119433	WFIOFFQDCZTTDY-UHFFFAOYSA-N	401.263	6.071	10	50	HKCA	biogenic
Cc1ccccc1Nc1ccc(Nc2ccccc2C)c2c1C(=O)c1ccccc1C2=O	5420267	OLJXWJUQRAOAMD-UHFFFAOYSA-N	418.496	6.566	10	50	HKCA	in-vitro
Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1	13799762	JPKSXEIDUBFMME-ZHZULCJRSA-N	424.591	5.232	10	50	HKCA	
O=[N+]([O-])c1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3c4c(cc5ccccc35)[C@H]3C=CC[C@H]3CN42)cc1	975007	SFQKUKBSPUOLCV-KTCXRXHYSA-N	420.512	6.642	10	50	HKCA	
Cc1oc2c(CN3CCC[C@H](C)C3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1	2667142	CXOCDNMWNQVADN-AWEZNQCLSA-N	420.534	5.316	10	50	HKCA	biogenic
O=C1NC(=S)S/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1	22228959	BOOJSUDALYWVFT-NSIKDUERSA-N	414.310	5.200	10	50	HKCA	
Cc1ccc(CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1	1165208	DQYSRGFIEFOKRW-YBEGLDIGSA-N	404.354	5.159	10	50	HKCA	
Oc1ccc(Cl)cc1CN1CCC[C@@H](c2[nH]ncc2-c2c(F)cccc2F)C1	20910048	VVVQMKIOPZYXBW-CYBMUJFWSA-N	403.860	5.094	10	50	HKCA	
COc1ccc(N2[C@H](c3ccccc3)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1	252428179	SIDWUTWAPFJZCA-PKTNWEFCSA-N	407.513	6.713	10	50	HKCA	
O=C1/C(=C\C(Br)=C/c2ccccc2)SC(=S)N1Cc1ccccc1	100058163	ODIYOSSGBUIWNU-MAEUFBSDSA-N	416.365	5.367	10	50	HKCA	
O=C1/C(=C\c2ccc(Cl)cc2Cl)SC(=S)N1c1ccc(Cl)cc1	4658779	KAZFAZZWDRLNSG-VGOFMYFVSA-N	400.739	6.053	10	50	HKCA	
CCN1/C(=C2/SC(=S)N(Cc3ccccc3)C2=O)Sc2ccc(Cl)cc21	33920600	FWCVLPAORZTENJ-VLGSPTGOSA-N	418.996	5.502	10	50	HKCA	
COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1O	15011894	YTARBRUXNJBGPC-VGOFMYFVSA-N	412.319	5.113	10	50	HKCA	
CCOc1ccc(Cl)cc1/C=C1\SC(Nc2cccc3ccccc23)=NC1=O	15799592	UNEFSLYRTJJZFY-MOSHPQCFSA-N	408.910	5.974	10	50	HKCA	
CC(C)(C)c1cc(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c(C(C)(C)C)c1	55292318	BDKDSGJAYUCCDW-UHFFFAOYSA-N	415.021	5.963	10	50	HKCA	
CC[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O	4472150	INKPDLDYDWBQDB-JSJZUPIVSA-N	405.859	5.133	10	50	HKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Br)N2	111478959	MKOFQTBORATOJG-RLFDGXBXSA-N	404.691	5.627	10	50	HKCA	
Cc1ccc2ccc([C@H](Nc3ccccn3)c3ccc(Cl)c(Cl)c3)c(O)c2n1	2822268	UKDGXYACBOKNRR-HXUWFJFHSA-N	410.304	6.152	10	50	HKCA	
O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(c2ccccc2)=NN1c1ccccc1	100677652	VSRAKSZJEXWQGO-HAVVHWLPSA-N	424.887	6.435	10	50	HKCA	
O=C1/C(=C\C=C\c2ccccc2)SC(=S)N1Cc1ccc(Cl)c(Cl)c1	2849943	JGKNPEDYKSNJBW-AQHRCUNFSA-N	406.359	5.951	10	50	HKCA	
Cc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3C)SC2=S)c1	3000852	VWNXBBLAEWJLOM-STZFKDTASA-N	404.560	5.808	10	50	HKCA	
CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(N(C)C)cc1)O2	25582995	HEFQRGCNDQPLNT-AOYPEHQESA-N	413.521	5.394	10	50	HKCA	
CCCSc1nnc2c(n1)O[C@@H](c1c(O)ccc3ccccc13)Nc1ccccc1-2	2187898	XLUCHDQVXJYKFI-NRFANRHFSA-N	416.506	5.403	10	50	HKCA	
Oc1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21	9035553	FDLQGUXJBVXSPT-OXJNMPFZSA-N	417.317	6.003	10	50	HKCA	
CCc1cccc2c(/C=C3\C(=O)N(c4ccc(C)c(Cl)c4)C(=O)N=C3O)c[nH]c12	20254886	GJDKNIOZHMVWHP-MFOYZWKCSA-N	407.857	5.199	10	50	HKCA	
CCOc1ccc(/C=C2\SC(=S)N(CNc3ccc(Cl)cc3)C2=O)cc1	334160996	QMTBWEAJWCMXRJ-BOPFTXTBSA-N	404.944	5.010	10	50	HKCA	
COc1ccc([C@@H]2Nc3ccc(Br)cc3[C@H]3C=CC[C@@H]32)cc1[N+](=O)[O-]	4758066	KVGKTBJNHOCAGT-NJSLBKSFSA-N	401.260	5.192	10	50	HKCA	
COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1cccc(Br)c1)N2	111478730	DNPKSKJFPIKADE-HBUWYVDXSA-N	418.718	5.716	10	50	HKCA	
O/[N+](=N\c1cc(Cl)ccc1-n1ccnc1)c1cc(Cl)ccc1-n1ccnc1	253390228	KYXJQEHNRIFGHG-UHFFFAOYSA-N	400.249	5.182	10	50	HKCA	
Oc1c(Br)cc(Br)cc1C1Nc2cccc3cccc(c23)N1	2219140	HESJZHQPMNECEH-UHFFFAOYSA-N	420.104	5.607	10	50	HKCA	
CCN(CC)c1ccc(/N=N/c2cccc(C(=O)Nc3ccccc3OC)c2O)cc1	5794922	IPWSWHFLSWKECV-CYYJNZCTSA-N	418.497	5.915	10	50	HKCA	
CC[C@@]1(C)C[C@](CCNCc2ccc(N(C)C)cc2)(c2ccc(OC)cc2)CCO1	4333826	HZZLWGJJKYRXMK-IZZNHLLZSA-N	410.602	5.158	10	50	HKCA	
COCc1cc(CN[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)ccc1OC	12076188	ZYOKHRHTMFLMJA-GOSISDBHSA-N	415.537	5.340	10	50	HKCA	
CC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@H]32)c(OC(C)=O)c1	12379989	LZHKKEGNGAAPJH-IPVFLDMMSA-N	413.473	5.517	10	50	HKCA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21	4852970	RAURYULKSQUDIB-RLFYNMQTSA-N	401.260	5.192	10	50	HKCA	
Cc1ccccc1COc1ccccc1/C=C1\SC(=S)N(Cc2ccco2)C1=O	16267617	CPLSHJHKHSVBTQ-BKUYFWCQSA-N	421.543	5.568	10	50	HKCA	
CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(N(C)C)cc1)O2	216147746	HEFQRGCNDQPLNT-AZGAKELHSA-N	413.521	5.394	10	50	HKCA	
Cc1ccc2ccc([C@H](Nc3ccccn3)c3ccc(Br)cc3)c(O)c2n1	2486092	WVDJYHRKJJUSFE-HXUWFJFHSA-N	420.310	5.608	10	50	HKCA	
Oc1ccccc1CN1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1	15008588	OTNDROOXNHSCHR-HSZRJFAPSA-N	422.532	5.291	10	50	HKCA	
O=C(c1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc2ccccc2c1	1099022	UPYPBOZJCUDLFJ-UHFFFAOYSA-N	421.905	5.525	10	50	HKCA	
Cc1ccc(Sc2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1	1762503	HUFTZYLXECYBFL-UYRXBGFRSA-N	423.584	6.141	10	50	HKCA	
CN(C)c1ccc([C@H](NC(=O)Cc2ccccc2)c2c(O)ccc3ccccc23)cc1	5059869	VAFNHEBJHXGMSW-MHZLTWQESA-N	410.517	5.060	10	50	HKCA	
CN(C)Cc1c(O)ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc12	19791781	VFEUFPHSXXXTIW-UHFFFAOYSA-N	413.395	5.399	10	50	HKCA	biogenic
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1	5050961	YANSOAKHRDKTLI-FYJGNVAPSA-N	400.434	5.068	10	50	HKCA	
Cc1ccnc(N[C@H](c2ccc3cccnc3c2O)c2c(Cl)cccc2Cl)c1	2977184	LNQAUBSYKUMDRN-OAQYLSRUSA-N	410.304	6.152	10	50	HKCA	
CCCCC(=O)C[C@@H](c1ccccc1)C1(Br)C(=O)c2ccccc2C1=O	22781424	USXGJGPXUGYVJB-IBGZPJMESA-N	413.311	5.133	10	50	HKCA	
CN(C)c1ccc(/C=C\c2cc(/C=C/c3ccc(N(C)C)cc3)nc3ccccc23)cc1	4718334	JYZURQWLRUTRQE-CKOAPEAFSA-N	419.572	6.708	10	50	HKCA	
COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccccc4)c3C)SC2=S)cc1	1086316	IUDQSKBQFGYAMN-KGENOOAVSA-N	420.559	5.509	10	50	HKCA	
O=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(c3ccccc3c3nc4ccccc4nc23)O1	217866961	ZFEGAKSLFFCCGV-GOSISDBHSA-N	420.424	5.075	10	50	HKCA	biogenic
O=C1/C(=C/c2ccccc2OCc2ccccc2)SC(=S)N1CCC1CCCC1	2817166	ZVYQYVMMOGDOPA-JWGURIENSA-N	423.603	6.047	10	50	HKCA	
O=C1c2ccccc2C(=O)c2c1c(O)cc1sc3ccc(Br)cc3c21	1848444042	DSJQAUHBGAJTQT-UHFFFAOYSA-N	409.260	5.298	10	50	HKCA	
Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)SC2=S)c1	3001272	OQRSDDDSEGGCSZ-UNOMPAQXSA-N	411.935	6.314	10	50	HKCA	
O=C1C[C@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C(=O)[C@@H]21	250229875	DCRGAADTEDREEN-ORVBTWNESA-N	421.456	5.061	10	50	HKCA	
CCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccccc4Cl)o3)C(=O)N=C2S1	4725344	ONFDZFLSVHVSJR-CKFBTKOKSA-N	412.902	5.409	10	50	HKCA	
COc1cc([C@@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@H]32)cc(Br)c1OC	16448292	OTACQGMJJDPBBO-JCGVRSQUSA-N	420.734	5.946	10	50	HKCA	
C/C(Nc1ccc(C)cc1)=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F	100094886	MVMYUMHYRYIKAZ-VBKFSLOCSA-N	416.428	5.256	10	50	HKCA	
O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)SC(=S)N1c1ccccc1F	3001230	PFLFDNWAZJPPFQ-STZFKDTASA-N	421.518	5.811	10	50	HKCA	
CCCCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)O1	2211865	SJZUVEUHTSHLMM-UHFFFAOYSA-N	419.271	5.099	10	50	HKCA	
C[C@H]1CCCCN1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12	4247252	NLUMALRDFQBAAL-AWEZNQCLSA-N	406.507	5.150	10	50	HKCA	biogenic
CCN1C(=O)/C(=C/c2cccc(OCCOc3ccccc3Cl)c2)SC1=S	2978194	AXXHVNMBBYDLAP-AQTBWJFISA-N	419.955	5.019	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S	3035048	XXSPNKCWWUQCDR-UNOMPAQXSA-N	411.935	6.314	10	50	HKCA	
O=C(CCc1ccccc1)N[C@H](c1ccc(Cl)cc1)c1ccc2cccnc2c1O	801025	YBGYATYBQKVXTK-HSZRJFAPSA-N	416.908	5.432	10	50	HKCA	
COc1cc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)cc(Br)c1OC	4821436	OSSFWALRIZNRFB-LXIYXOSZSA-N	404.279	5.432	10	50	HKCA	
COc1ccc2c(c1)S[C@@H](c1ccc3c(c1)OCO3)CCN2Cc1cccc(O)c1	15003378	PZWCZOFCUMUHDU-HSZRJFAPSA-N	421.518	5.373	10	50	HKCA	
CCN(CC)Cc1c(O)ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc12	19791837	HEDHREYQKRQWIN-UHFFFAOYSA-N	415.489	5.800	10	50	HKCA	
C[C@@H](Cc1cc(N2C[C@@H](C)N[C@H](C)C2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2	22023121	XNKLWIDARJREHD-RUIVUDJLSA-N	411.590	5.176	10	50	HKCA	
CC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)c1	1144855	GQXGXEOAIRDHAR-UHFFFAOYSA-N	412.283	5.127	10	50	HKCA	
O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1Cc1ccco1	1216431	FAVIEKHNXCLRPT-YVLHZVERSA-N	401.896	5.594	10	50	HKCA	
O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc4ccccc4c3)cc1)C2=O	4179220	GTSULCIYLWCDFX-UHFFFAOYSA-N	409.397	5.131	10	50	HKCA	
CN1c2ccccc2-c2ccccc2[C@@]12C=Cc1cc(/N=N/c3ccccc3)ccc1O2	4737181	WCNFPNBDBFSQKE-FXOLTEBKSA-N	415.496	7.477	10	50	HKCA	
Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)cc1	1220924	KXWUEAXYCNIRLA-UNOMPAQXSA-N	422.487	5.569	10	50	HKCA	
Oc1ccc(-c2nc3ccccc3s2)cc1CNC(c1ccccc1)c1ccccc1	12211871	RTEVHTKTFQTDJD-UHFFFAOYSA-N	422.553	6.548	10	50	HKCA	
COc1ccc(OC)c(-c2ccc(O)c(CNCc3cccc(C(F)(F)F)c3)c2)c1	11909397	WFVZUYSZISVRPI-UHFFFAOYSA-N	417.427	5.385	10	50	HKCA	
COc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccccc2F)C1=O	16193420	HREAKOCFWYQGFI-DHDCSXOGSA-N	424.316	5.003	10	50	HKCA	
COc1ccc(OCc2ccc(F)cc2)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1	101355342	DZSLACMMGLPKJZ-HZHRSRAPSA-N	416.452	5.219	10	50	HKCA	
CC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)o2)cc1	979410	SOXKWWCSRSMAHI-DEDYPNTBSA-N	405.500	5.555	10	50	HKCA	
O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC(=S)N1Cc1ccccc1	2672850	MOTDAMNXJRIWHT-UNOMPAQXSA-N	422.487	5.256	10	50	HKCA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2	646150	DQXWFOCJQYKYMF-SULFGKICSA-N	406.957	6.181	10	50	HKCA	
CC1(c2cc(/N=N/c3ccc(Cl)c(C4(C)OCCO4)c3)ccc2Cl)OCCO1	825556686	PKWZPXVPJYHHAV-WCWDXBQESA-N	423.296	5.848	10	50	HKCA	
CSc1c(C(=O)Nc2cccc(Cl)c2)ccc2c1C(=O)c1ccccc1C2=O	4451968	RVBWFOLJCSBTDA-UHFFFAOYSA-N	407.878	5.090	10	50	HKCA	
CCOc1cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc(Cl)c1O	13913971	MKXUBQJWZFRVPX-CHHVJCJISA-N	424.806	5.269	10	50	HKCA	
CCN1/C(=C2/SC(=S)N(CCc3ccccc3)C2=O)C=Cc2cc(C)ccc21	102141253	DHGQOLAZTODPLY-QZQOTICOSA-N	406.576	5.163	10	50	HKCA	
O=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1C1CCCCC1	13602695	CPSDYKFFOGXJPM-PDGQHHTCSA-N	414.508	5.389	10	50	HKCA	
CC(C)CC1=NN2C(=N)/C(=C/c3ccc(-c4ccccc4Cl)o3)C(=O)N=C2S1	30696344	WRBJJZYAQFKOQA-JEGSZOCCSA-N	412.902	5.265	10	50	HKCA	
O=C1c2ccccc2C(=O)C1(Nc1cccc(Oc2ccccc2)c1)c1ccccc1	1430209	UNXLGCFCWLGCKI-UHFFFAOYSA-N	405.453	5.866	10	50	HKCA	
COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCC3)c1	920836	FRAWNWJIQOUTQJ-UHFFFAOYSA-N	412.511	5.020	10	50	HKCA	
COc1ccc(N(C)CN2C(=O)S/C(=C\c3c(Cl)cccc3Cl)C2=O)cc1	2870251	RAJHNYCFVVYUKX-YVLHZVERSA-N	423.321	5.132	10	50	HKCA	
COc1ccc(OC)c(-c2ccc(O)c(CN3CCc4c([nH]c5ccccc45)C3)c2)c1	11787189	XJSXEVIJINMJII-UHFFFAOYSA-N	414.505	5.116	10	50	HKCA	
CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S	12614478	LWYSVZHGJYWIGJ-CPNJWEJPSA-N	423.538	5.290	10	50	HKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3c(I)cccc3[C@@H]3C=CC[C@@H]32)cc1	169682369	CYIWVPWUCPMPAJ-KEYYUXOJSA-N	418.234	5.026	10	50	HKCA	
COc1ccc(N2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1	96448554	JUHORENHCITGPV-UHFFFAOYSA-N	410.602	5.318	10	50	HKCA	
CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)SC1=S	4754431	UCBGDPKECSAXNF-CXUHLZMHSA-N	410.347	5.403	10	50	HKCA	
CC[C@@H]1CCCCN1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12	1799101	ZDLIHEROBSNOIX-MRXNPFEDSA-N	420.534	5.540	10	50	HKCA	biogenic
COc1ccccc1/C=C/C(=C1/C(=O)N(c2ccccc2)N=C1C)c1ccc(C)cc1	4348125	IVZDVNROUSBGJQ-AAVFARQKSA-N	408.501	5.893	10	50	HKCA	
O=C1/C(=C\C=C\c2ccc(Br)cc2)SC(=S)N1Cc1ccccc1	8872506	CMSQBTLPQDJVAX-AQHRCUNFSA-N	416.365	5.407	10	50	HKCA	
S=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2cccc(Cl)c2)CC1	1155479	CTNJAQACNIAJPT-UHFFFAOYSA-N	417.361	5.751	10	50	HKCA	
O=C1/C(=C/c2ccccc2Cl)SC(=S)N1c1ccc(Br)cc1	1908668	UYWWLCSQYSVLAB-ZROIWOOFSA-N	410.745	5.508	10	50	HKCA	
CN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2)SC1=S	4754481	VGRHPEBBSYBJRH-CXUHLZMHSA-N	410.347	5.403	10	50	HKCA	
COc1ccccc1N1CCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1	4981138	GNESKWYNFNEXEY-UHFFFAOYSA-N	410.602	5.318	10	50	HKCA	
O=C1/C(=C/c2c[nH]c3ccccc23)SC(=S)N1c1ccc(Cl)cc1Cl	20118593	RYYYFFTXMNDWKA-APSNUPSMSA-N	405.331	5.881	10	50	HKCA	
Cc1nn(-c2ccc(Cl)c(C(=O)O)c2)c(C)c1/N=N/c1ccc(Cl)c(Cl)c1	113868656	OYJRLFBGJXCYRX-GHVJWSGMSA-N	423.687	6.563	10	50	HKCA	
O=C1/C(=C\c2cc(Br)ccc2F)SC(=S)N1c1ccccc1F	15012077	KTTFZMBZKIFQAS-RIYZIHGNSA-N	412.280	5.133	10	50	HKCA	
CCN1C(=O)/C(=C\c2cccc(OCCCOc3cccc(C)c3)c2)SC1=S	4754477	OLOLAWHMDHXQMT-HMMYKYKNSA-N	413.564	5.064	10	50	HKCA	
COc1ccccc1-n1c(C)cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1C	22310305	UUINYRIJRDVHDH-STZFKDTASA-N	420.559	5.509	10	50	HKCA	
Cc1csc(-c2cc3ccc(O)c(CN4C[C@@]5(C)C[C@H]4CC(C)(C)C5)c3oc2=O)n1	245245544	CXKGWHPDVPYYKH-GYCJOSAFSA-N	424.566	5.331	10	50	HKCA	
CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCCCCCCCC2	4652246	PUGRHIWSFJDCHB-UHFFFAOYSA-N	423.575	5.338	10	50	HKCA	
O=C1/C(=C/C=C(\Br)c2ccccc2)SC(=S)N1c1ccc(F)cc1	22309654	XVMRWKRDMMYSOD-XCMCHEKJSA-N	420.328	5.510	10	50	HKCA	
Oc1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21	13616435	SXCVFKLKDGHZRL-SIKLNZKXSA-N	411.288	5.941	10	50	HKCA	
O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(/N=N/c2ccccc2)cc1	18157112	YMWYYOFWBGBSJU-OCOZRVBESA-N	400.265	6.426	10	50	HKCA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	1137021	KOLACZLVBICEFL-NDLPUDAZSA-N	417.509	5.436	10	50	HKCA	
O=[N+]([O-])c1cccc([C@@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)c1	5065738	UHSSEKBLOXZQBL-LJQANCHMSA-N	406.829	5.099	10	50	HKCA	
CCN(CC)c1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3N2)cc1	170625857	HIPCHODLQLBPGH-OAQYLSRUSA-N	417.509	5.178	10	50	HKCA	
Clc1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3c4c(cc5ccccc35)[C@@H]3C=CC[C@@H]3CN42)cc1	252428362	ZRVUUSYPRMGSDR-SFVACJEJSA-N	409.960	7.388	10	50	HKCA	
Cc1ccnc(N[C@H](c2ccc([N+](=O)[O-])cc2)c2ccc3ccc(C)nc3c2O)c1	4978760	QOROSSPFXOLAQI-OAQYLSRUSA-N	400.438	5.062	10	50	HKCA	
CCCC(=O)N[C@@H](c1ccc(Cl)cc1Cl)c1cc(Cl)c2cccnc2c1O	13402226	FHZWPXVIPFVYMQ-SFHVURJKSA-N	423.727	5.906	10	50	HKCA	
Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21	13616600	HAPLZNNXHBWHKO-OXQOHEQNSA-N	417.317	6.003	10	50	HKCA	
CCOc1cc(/C=C2\C(=O)N(c3ccc4ccccc4c3)N=C2C)cc(Cl)c1O	15016256	QGNYXRBUGQLCSE-GRSHGNNSSA-N	406.869	5.404	10	50	HKCA	
CC1(C)CC(=O)c2cc(-c3ccc(Br)cc3)n(-c3ccccc3F)c2C1	751809	UZUQXEOMOBKQLG-UHFFFAOYSA-N	412.302	6.201	10	50	HKCA	
CCCSc1nnc2c(n1)O[C@H](c1c(O)ccc3ccccc13)Nc1ccccc1-2	2187897	XLUCHDQVXJYKFI-OAQYLSRUSA-N	416.506	5.403	10	50	HKCA	
CSC1=NC(=O)/C(=C\c2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)S1	263640114	YEWXSUMQTOOGGC-AWNIVKPZSA-N	414.861	5.754	10	50	HKCA	
O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@H]21	4090818	MCIYJCSAOJOHTR-IZIIKQMZSA-N	411.457	5.111	10	50	HKCA	
CC(C)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1	13601318	FZWZMHPPIMPAKE-BOPFTXTBSA-N	416.955	5.010	10	50	HKCA	
COc1ccc(O)c(CN2CCC[C@H](c3n[nH]cc3-c3cccc4ccccc34)C2)c1	43056940	YARUVHQEHBGKEK-IBGZPJMESA-N	413.521	5.324	10	50	HKCA	
CCN1C(=O)/C(=C/c2ccc(OC)c(COc3ccc(Cl)cc3)c2)SC1=S	2792823	VNVCMNOIPHZJDR-WQRHYEAKSA-N	419.955	5.149	10	50	HKCA	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cc3c(cc1Br)OCO3)N2	4959602	VHSVKVWHYFBIFJ-ZMOMAAQPSA-N	412.283	5.207	10	50	HKCA	in-vitro
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1c(C)nn(-c2cccc3ccccc23)c1O	16671906	KJHMZAHZJJWAAV-JCMHNJIXSA-N	422.488	5.154	10	50	HKCA	
Oc1ccc(-c2ccccn2)cc1CN[C@@H](c1ccccc1)c1ccc(Cl)cc1	11786079	XVRJUKHJDAIXGK-VWLOTQADSA-N	400.909	5.987	10	50	HKCA	
CCN(CC)c1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)c(O)c1	19323313	FSMOGYAYOBTPSD-UHFFFAOYSA-N	415.581	5.255	10	50	HKCA	
CC1CCN(C(=O)c2ccc3nc4c5ccccc5c5ccccc5c4nc3c2)CC1	4380210	HFHBIACOZKUTOC-UHFFFAOYSA-N	405.501	5.962	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCCC1	222262527	WELPSTDHUUCDBA-PQNGQFLHSA-N	417.509	5.438	10	50	HKCA	
CCCN1C(=O)/C(=C/c2ccc(-c3cccc(Br)c3)o2)SC1=S	1157079	JHJXSVIANBBHLL-GDNBJRDFSA-N	408.342	5.320	10	50	HKCA	
CC(C)CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S	16790967	SOZCQTNPJIJGBR-LZYBPNLTSA-N	412.363	6.111	10	50	HKCA	
Cc1cc(C(=O)CSc2nnc(-c3ccccc3)o2)c(C)n1-c1ccc(F)cc1	2890924	NWUHWRIJIZQWRC-UHFFFAOYSA-N	407.470	5.258	10	50	HKCA	
O=C(N[C@H](/C=C/c1ccccc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1	2921526	DNWWISUCAIECOI-RQWLHQTBSA-N	415.880	5.173	10	50	HKCA	
O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21	5124931	CNRPDCKHCGUKDK-UHFFFAOYSA-N	424.546	6.764	10	50	HKCA	
Oc1ccc(Br)cc1C1N(Cc2ccccc2)CCN1Cc1ccccc1	19323739	JKUCENCQFJJKRN-UHFFFAOYSA-N	423.354	5.171	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCC1	222297840	PKONPQTXLYMGMV-TXTKFYIRSA-N	403.482	5.047	10	50	HKCA	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N3C[C@H]1CC=C[C@@H]21	245231375	CJDVXNWSHASYPB-QKZKXAEISA-N	403.909	5.933	10	50	HKCA	biogenic
Oc1ccccc1CN1CCC[C@@H](c2[nH]ncc2-c2cccc(C(F)(F)F)c2)C1	15008170	UNKJTRLNJAZYBS-QGZVFWFLSA-N	401.432	5.181	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCC1	101692903	PKONPQTXLYMGMV-QTEQDKRBSA-N	403.482	5.047	10	50	HKCA	
CN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)SC1=S	2823145	AEVMDOZJDKAABB-AQTBWJFISA-N	411.548	5.034	10	50	HKCA	
COc1cc(Cl)c(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)cc1OC	15011117	DNUVLPLQOQJMQK-YVLHZVERSA-N	411.976	5.139	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1C1CCCCC1	2060740	GMSJQYJYYCTULF-LDADJPATSA-N	403.956	6.134	10	50	HKCA	
CCCCc1ccc(CC2(CC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1	2996143	VQQGQJKNQAYOFK-UHFFFAOYSA-N	410.513	5.910	10	50	HKCA	
COc1cc(Cl)c(/C=C2\C(=O)N(c3ccc4ccccc4c3)N=C2C)cc1OC	4845093	VYZFITPYTVJZSN-ODLFYWEKSA-N	406.869	5.317	10	50	HKCA	
COc1ccc(Cl)cc1-n1c(C)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c1C	14010134	NQPSIHADTOPIAH-BKUYFWCQSA-N	419.912	5.562	10	50	HKCA	
CN(c1ccccc1)c1ccc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc1	2998153	SWNRIPMUYVTBDB-RCCKNPSSSA-N	420.534	5.999	10	50	HKCA	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2	4172149	VHSVKVWHYFBIFJ-HKZYLEAXSA-N	412.283	5.207	10	50	HKCA	in-vitro
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1Br)[C@@H]1CC=C[C@@H]21	13633895	VUQBUKWYEPSWLI-LPMFXHHGSA-N	415.287	5.583	10	50	HKCA	
C[C@@H](N/C=C1/C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1)c1ccccc1	18244237	HDLBYRNZZOZVLE-PBEQFFAXSA-N	424.529	5.282	10	50	HKCA	
COc1ccc2ccccc2c1/C=C1\SC(=S)N(c2cccc(Cl)c2)C1=O	13940858	WPJBCYOFXIDZEW-UNOMPAQXSA-N	411.935	5.908	10	50	HKCA	
Cc1ccc(N2C(=O)/C(=C/c3ccc4c5ccccc5n(C)c4c3)SC2=S)cc1	2918139	LETSMGZJAYZKQI-HMAPJEAMSA-N	414.555	6.046	10	50	HKCA	
CC(C)COP(=O)(OCC(C)C)[C@H](Nc1ccccc1)c1ccc(N(C)C)cc1	2289956	RXCGZUPDDYUDGH-QHCPKHFHSA-N	418.518	6.402	10	50	HKCA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@@H]21	169684077	PLBLHQIQVLEBNH-STSQHVNTSA-N	403.884	6.537	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC(=S)N1C1CCCCC1	5027404	OPHUQGMVTYSEOP-LDADJPATSA-N	414.508	5.389	10	50	HKCA	
O=[N+]([O-])c1ccc(Cl)c([C@@H]2Nc3ccc(Br)cc3[C@H]3C=CC[C@@H]32)c1	6898490	WCRNQNSYYFNUAI-ZJNRKIDTSA-N	405.679	5.837	10	50	HKCA	
CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3C)cc2)SC1=S	4755062	COZKVTFDYBSBKV-HMMYKYKNSA-N	413.564	5.064	10	50	HKCA	
Oc1c([C@H](Nc2ccccn2)c2ccccc2Br)ccc2cccnc12	2470335	YZHVIFXNIMXFGO-HXUWFJFHSA-N	406.283	5.299	10	50	HKCA	
CCOC(=O)[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)c1ccccc1	2976583	ACOQDERHDUSFQE-RUZDIDTESA-N	414.457	5.452	10	50	HKCA	aggregator
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc2c(c1)C(=O)c1ccccc1C2=O	4844965	RAKUACFUTOUBFK-UHFFFAOYSA-N	415.448	5.286	10	50	HKCA	
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccc(Cl)c(Cl)c1	2833926	GJRFAWOSJFCTDT-AUWJEWJLSA-N	411.291	5.307	10	50	HKCA	
O=C(N[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(=O)c1ccccc1)c1ccco1	17729552	WEGBNVJTBUUKNO-RVGLIBJPSA-N	424.460	5.746	10	50	HKCA	
CC(C)N(Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12)C(C)C	19791523	BUONPAHZRQWHPQ-UHFFFAOYSA-N	419.443	5.803	10	50	HKCA	biogenic
CCCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCCCCCCC2	4614935	XNBIJLNPHYRMST-UHFFFAOYSA-N	423.575	5.338	10	50	HKCA	
O=C(O)c1cc(-c2ccc(/N=N/c3c(O)ccc4ccccc34)cc2)nc2ccccc12	23115109	KSMUWNGQMAFQNV-ZQHSETAFSA-N	419.440	6.874	10	50	HKCA	
O=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)C(c2ccccc2)=NN1c1ccccc1	102303213	KFSKSZXPOHDKLX-OQKWZONESA-N	424.887	6.435	10	50	HKCA	
CCN(Cc1ccccc1)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12	19793053	FLCQDSLSXMMQED-UHFFFAOYSA-N	419.908	5.841	10	50	HKCA	biogenic
O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1Cc1ccco1	13573616	FAVIEKHNXCLRPT-LICLKQGHSA-N	401.896	5.594	10	50	HKCA	
CCOC(=O)[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1	2976487	FQEDTIVZEGDPDJ-XMMPIXPASA-N	400.430	5.143	10	50	HKCA	
O=C1/C(=C\C=C\c2ccc(Br)cc2)SC(=S)N1c1ccccc1	4524142	NKCJZCDNQVQCDO-RFEFPKJKSA-N	402.338	5.411	10	50	HKCA	
COc1ccc2c(c1)S[C@@H](c1ccc(F)cc1F)CCN2Cc1ccc(CO)o1	12452769	QAEPGWMAFBQBOT-OAQYLSRUSA-N	417.477	5.302	10	50	HKCA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C(=O)C[C@]4(C)[C@@H]3CC[C@@]12C	257348182	BYSWDNBNMZHMHK-MNCXKLITSA-N	400.647	6.856	10	50	HKCA	
COc1ccc(OC)c(/C=C2\SC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c1	1123000	BYQXSNDTXTXEGC-MFOYZWKCSA-N	405.928	5.071	10	50	HKCA	
COc1ccc([C@@H](CCNCc2ccc(N(C)C)cc2)[C@H]2CCOC(C)(C)C2)cc1	3999376	VFGLKIPXEJOLJJ-WIOPSUGQSA-N	410.602	5.230	10	50	HKCA	biogenic
Oc1ccc(Cl)cc1CN1CCC[C@H](c2[nH]ncc2-c2c(F)cccc2F)C1	20910051	VVVQMKIOPZYXBW-ZDUSSCGKSA-N	403.860	5.094	10	50	HKCA	
CN(C)c1ccc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc1	1182363	LBEULPDIEJXLBK-UHFFFAOYSA-N	405.885	5.395	10	50	HKCA	
Cc1cccc(C(=O)C[C@@H](c2ccccc2)C2(Cl)C(=O)c3ccccc3C2=O)c1	2345486	MTDCHCWALDUICG-NRFANRHFSA-N	402.877	5.408	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCCC1	222259712	RFEXQEHPRFZKIS-PQNGQFLHSA-N	417.509	5.438	10	50	HKCA	
CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O	4472148	INKPDLDYDWBQDB-VCBXAZPMSA-N	405.859	5.133	10	50	HKCA	
O=[N+]([O-])c1ccc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1	5077534	USIQCHRWOBQZTQ-IBGZPJMESA-N	406.829	5.099	10	50	HKCA	
CCCCOP(=O)(OCCCC)[C@@H](Nc1ccccc1)c1ccc(N(C)C)cc1	4806400	OOGQTSBGSUFLAJ-HSZRJFAPSA-N	418.518	6.690	10	50	HKCA	
O=C1c2ccccc2C(=O)C1(Nc1ccc2c(c1)oc1ccccc12)c1ccccc1	4119144	WQVDFQYVJZSHIB-UHFFFAOYSA-N	403.437	5.973	10	50	HKCA	
CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(Cl)cc1Cl	17242919	BSEBGNJLEYKXKV-WQRHYEAKSA-N	416.304	5.569	10	50	HKCA	
CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)SC1=S	5672296	YKZQDGMIOIFSMS-CPNJWEJPSA-N	405.548	5.069	10	50	HKCA	
Cc1ccnc(N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)c2ccc3cccnc3c2O)c1	15016380	CALYGCWCEXJTET-HXUWFJFHSA-N	420.856	5.407	10	50	HKCA	
COc1cccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2c(O)ccc3ccccc23)c1	2982976	GRUHIGAIZNFZPS-XMMPIXPASA-N	417.892	5.727	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCCC1	101686116	WELPSTDHUUCDBA-LGVFNWMJSA-N	417.509	5.438	10	50	HKCA	
Cc1ccc2ccc([C@@H](Nc3ccccn3)c3cccc(Br)c3)c(O)c2n1	2502841	YZUGFHRZBGXJSE-FQEVSTJZSA-N	420.310	5.608	10	50	HKCA	
Cc1ccc2ccc([C@@H](Nc3ccccn3)c3ccc(Br)cc3)c(O)c2n1	2486098	WVDJYHRKJJUSFE-FQEVSTJZSA-N	420.310	5.608	10	50	HKCA	
CCc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(N(C)C)cc3)C2)cc1	4981769	QKOOKLBNNCVCPU-VWLOTQADSA-N	414.509	5.579	10	50	HKCA	
CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1	4628717	RTKGPOBFEXBTBS-DTQAZKPQSA-N	409.485	5.411	10	50	HKCA	
Cc1ccc(N2C(=O)[C@H](Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)SC2=S)cc1	25575795	OKJWXHUUALNHTG-IBGZPJMESA-N	424.503	5.139	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)SC(=S)N1C1CCCCC1	2989493	KXIPNMHUKQRCDM-WOJGMQOQSA-N	421.946	6.273	10	50	HKCA	
Cc1cccc(COc2ccccc2/C=C2/SC(=S)N(c3ccccc3)C2=O)c1	2852102	ATGZKCMUNKDZFR-PXLXIMEGSA-N	417.555	5.980	10	50	HKCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S	6323001	PYMKQLKALAPBQE-HKWRFOASSA-N	419.575	5.541	10	50	HKCA	
O=C1/C(=C/C(Br)=C/c2ccccc2)SC(=S)N1Cc1ccccc1	15659613	ODIYOSSGBUIWNU-LSQIQBGYSA-N	416.365	5.367	10	50	HKCA	
CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	169620948	SSWHUEHHYRFWSO-YVHKJVDXSA-N	415.364	6.302	10	50	HKCA	
CN(C)c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1	13382007	UPJHSOFKQIYLRR-VWNXMTODSA-N	421.903	5.787	10	50	HKCA	
O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1CCCc1ccccc1	2813110	TZWFXYOREZHPAM-BOPFTXTBSA-N	408.375	5.827	10	50	HKCA	
CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1	2023488	KMKWGXGSGPYISJ-UHFFFAOYSA-N	410.517	6.762	10	50	HKCA	biogenic,in-vitro
Cc1ccccc1COc1ccccc1/C=C1/SC(=S)N(c2ccccc2)C1=O	2863976	VVYWQYNWOWNVAW-PXLXIMEGSA-N	417.555	5.980	10	50	HKCA	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(I)cc2[C@@H]2C=CC[C@@H]21	2878151	OESCYOPBCJNBJJ-FHSNZYRGSA-N	418.234	5.026	10	50	HKCA	
CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2)SC1=S	22241879	UYZOAKNZWGOSOG-LICLKQGHSA-N	424.374	5.794	10	50	HKCA	
CC(C)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)SC1=S	1140220	GCJRXKMXKHMCMM-ODLFYWEKSA-N	401.528	5.262	10	50	HKCA	
Oc1ccccc1CN1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1	12078899	HMLQGNBEQGVTLF-UHFFFAOYSA-N	422.532	5.291	10	50	HKCA	
COc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21	20228756	WUTTZCNAGSDZKM-RVKKMQEKSA-N	401.260	5.192	10	50	HKCA	
CCN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)SC1=S	22242059	CDKZVYFSPBMGNY-LICLKQGHSA-N	424.374	5.794	10	50	HKCA	
O=[N+]([O-])c1ccc(Cl)c([C@@H]2Nc3ccc(Br)cc3[C@@H]3C=CC[C@@H]32)c1	4624090	WCRNQNSYYFNUAI-FHSNZYRGSA-N	405.679	5.837	10	50	HKCA	
COc1ccc2c(c1)S[C@H](c1ccc(F)cc1F)CCN2Cc1cnn(C)c1C	12246879	BEBJJEFUPBOPMI-NRFANRHFSA-N	415.509	5.259	10	50	HKCA	
CCCCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N=C2S1	4725395	RVBBYASMMLVPLW-ANDFITQPSA-N	418.522	5.075	10	50	HKCA	
O=c1c(-c2ccccc2)c(C(F)(F)F)oc2c(CN3CCCCCC3)c(O)ccc12	19791524	ZSPVRWPLBGRZPO-UHFFFAOYSA-N	417.427	5.560	10	50	HKCA	biogenic
COc1ccc([C@H](CCN(Cc2ccc(N(C)C)cc2)C(C)=O)c2ccccc2)cc1	2841849	DSWCSFQSPDSZNX-HHHXNRCGSA-N	416.565	5.332	10	50	HKCA	
CC(=O)C(C(C)=O)c1cc(Nc2cccc(C)c2)c2c3c(onc13)-c1ccccc1C2=O	100434409	WNZBTXDCBCJMHI-UHFFFAOYSA-N	424.456	5.353	10	50	HKCA	
Cc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O	2911772	CKBBSJMHZUAFHI-OVCLIPMQSA-N	424.425	5.328	10	50	HKCA	
O=C1/C(=C\c2cc(Br)ccc2F)SC(=S)N1C1CCCCC1	2989925	BJVSAYKWASUMHK-NTEUORMPSA-N	400.338	5.122	10	50	HKCA	
COc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@H]21	4163399	WUTTZCNAGSDZKM-HDMKZQKVSA-N	401.260	5.192	10	50	HKCA	
CN(C)c1ccc([C@@H]2N=NC(C3C(=O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1	103465867	VAPQWATXDJERSL-RDGATRHJSA-N	421.500	5.623	10	50	HKCA	
Cc1ccc(COc2cccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)c2)cc1	2840193	XHCLJNOCEOPFOZ-PXLXIMEGSA-N	417.555	5.980	10	50	HKCA	
CC(C)(C)c1ccc(Sc2c(N)c(Cl)cc3c2C(=O)c2ccccc2C3=O)cc1	12381748	IRZZLSMBNITHJP-UHFFFAOYSA-N	421.949	6.146	10	50	HKCA	
CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2cc([N+](=O)[O-])ccc2Cl)cc1	33969274	IPICUXHYPAMJNC-UHFFFAOYSA-N	409.917	5.560	10	50	HKCA	in-vitro
COc1cccc(C(=O)N[C@H](/C=C/c2ccccc2)c2c(O)ccc3ccccc23)c1	2921389	DLQOOFHLGXPYRZ-FTXPHJNYSA-N	409.485	5.739	10	50	HKCA	
CC(C)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2	36082348	QTOCPACSSHFGOY-ZCCHDVMBSA-N	412.327	6.128	10	50	HKCA	in-vitro
O=C(Nc1ccc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O)c1ccccc1	22781322	NBXJVDLZLQGMNS-UHFFFAOYSA-N	418.452	5.458	10	50	HKCA	
COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(Cl)ccc2O)cc1	4309643	NXMDOTLESVFPMP-NZQKXSOJSA-N	406.869	5.297	10	50	HKCA	
O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	2279646	ZBALHOCGKTYSMW-GZTJUZNOSA-N	407.322	5.710	10	50	HKCA	
O=C(O)c1ccccc1/C=C1\SC(=S)N(c2ccc(Cl)cc2Cl)C1=O	16193413	WUKCPHYOEOXDGM-AUWJEWJLSA-N	410.303	5.097	10	50	HKCA	
O=C1c2cccc(NC3CCCCC3)c2C(=O)c2cccc(NC3CCCCC3)c21	4794445	QSNJWMJODWUDPJ-UHFFFAOYSA-N	402.538	5.951	10	50	HKCA	in-vitro
CCCCOc1ccccc1NC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1	1777615	AUSZVBPTUUPIND-UHFFFAOYSA-N	401.462	5.183	10	50	HKCA	
CC(=O)Oc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1	16193041	AYIXWIPHRUBZGR-PXNMLYILSA-N	424.330	5.325	10	50	HKCA	
Cc1c(Cl)cccc1-n1c(-c2ccc(Br)cc2)cc(C(=O)O)c1C	4237800	RCSJZJMVBGGRJF-UHFFFAOYSA-N	404.691	5.875	10	50	HKCA	
CCOC(=O)[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1	2976489	FQEDTIVZEGDPDJ-DEOSSOPVSA-N	400.430	5.143	10	50	HKCA	
Oc1ccc(NCc2cc(Br)ccc2OCc2ccccc2F)cc1	2160143	NIZOXXKGZPTABC-UHFFFAOYSA-N	402.263	5.485	10	50	HKCA	
Cc1ccc(/N=N/C(Sc2nnc(-c3cccnc3)o2)=C(/O)c2ccccc2)cc1	102264956	WOLUAULNCXZMLO-VYVHQXMKSA-N	415.478	6.200	10	50	HKCA	
O=[N+]([O-])c1c(Cl)cc(O)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2	245238490	RHPWFSMGWWBNSF-XIZWVBILSA-N	411.672	6.087	10	50	HKCA	
Cc1ccnc(N[C@H](c2cccc([N+](=O)[O-])c2)c2ccc3ccc(C)nc3c2O)c1	4983055	TVXGPVQFFRJBBV-OAQYLSRUSA-N	400.438	5.062	10	50	HKCA	
O=C(CF)N[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl	18082772	PZUBJZYYQRARFX-XGBCSFPLSA-N	403.672	5.296	10	50	HKCA	
C[C@H]1CN(c2ccc([N+](=O)[O-])c(C[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)C[C@@H](C)N1	22023120	XNKLWIDARJREHD-MHQIZXMYSA-N	411.590	5.176	10	50	HKCA	
Cc1ccc(Nc2cc(NC3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1	100713642	QGPHGSFQFRRSOC-UHFFFAOYSA-N	423.516	6.836	10	50	HKCA	
Cc1ccc(S(=O)(=O)Nc2cc(Sc3ccccc3)c(O)c3ccccc23)cc1	2852629	BLTMRVBHRPRVNU-UHFFFAOYSA-N	421.543	5.806	10	50	HKCA	
CCCSc1c(C(=O)Nc2cccc(F)c2)ccc2c1C(=O)c1ccccc1C2=O	12411396	MSDWVEQFMWMILS-UHFFFAOYSA-N	419.477	5.356	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCCC1	101685609	RFEXQEHPRFZKIS-LGVFNWMJSA-N	417.509	5.438	10	50	HKCA	
CN(C)c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2)cc1	4973889	OWOTUAOAYKSJMW-HSZRJFAPSA-N	420.354	5.871	10	50	HKCA	
COc1cc(/C=C2/C=C(c3ccc4cc(C)ccc4c3)OC2=O)cc(OC)c1OC	1204483	PRBHSELHBJUJMW-JMIUGGIZSA-N	402.446	5.155	10	50	HKCA	
Cc1ccnc(N[C@@H](c2cccc([N+](=O)[O-])c2)c2ccc3ccc(C)nc3c2O)c1	4983054	TVXGPVQFFRJBBV-NRFANRHFSA-N	400.438	5.062	10	50	HKCA	
Cc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3)SC2=S)cc1	3001903	UMWAPCIEERQAGE-JCMHNJIXSA-N	417.555	5.980	10	50	HKCA	
O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(C4CCCCC4)C3=O)o2)c1	13602697	XTYZAFJGFIELSU-PDGQHHTCSA-N	413.520	5.179	10	50	HKCA	
Cc1cccc(Oc2c(C(F)(F)F)oc3c(CN4CCCC4)c(O)ccc3c2=O)c1	19791775	AGKYEWBUYBYQFA-UHFFFAOYSA-N	419.399	5.214	10	50	HKCA	
CCC[C@]1(O)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C	245296114	KSIZUTVDJYRPBL-NLVYQNSPSA-N	409.618	5.008	10	50	HKCA	
CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S	2369318	JNBPRNTYKIJSAO-IEOAWGNMSA-N	419.575	5.539	10	50	HKCA	
CN1C(=O)/C(=C\c2cccc(OCCCOc3ccc(Cl)cc3)c2)SC1=S	6578280	HVEMSUNUJKZUJW-QGOAFFKASA-N	419.955	5.019	10	50	HKCA	
COc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CC[C@@H](C)C3)cc1	795745	PRCAPKYBQBBSCS-OAHLLOKOSA-N	407.539	5.141	10	50	HKCA	
O=C1/C(=C/C=C(\Br)c2ccccc2)SC(=S)N1Cc1ccccc1	2993365	LRESSCJGHAHFMC-LSQIQBGYSA-N	416.365	5.367	10	50	HKCA	
Cc1ccc2occ(CC(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)c2c1	4758796	DZBZTMWIBALVNB-UHFFFAOYSA-N	402.494	5.172	10	50	HKCA	
COP(=O)(Nc1ccc(Nc2c3ccccc3nc3c(C)cccc23)cc1)OC	25999566	GSXYLGBSHNWCQJ-UHFFFAOYSA-N	407.410	6.253	10	50	HKCA	
COc1cc([C@@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@H]32)cc(Br)c1OC	16448289	OTACQGMJJDPBBO-VFVRVIDISA-N	420.734	5.946	10	50	HKCA	
CC(C)N1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S	19913087	RAVCGFIAIJFNBI-XDHOZWIPSA-N	423.538	5.288	10	50	HKCA	
CCN1C(=O)/C(=C/c2ccc(OCCOc3ccccc3Cl)cc2)SC1=S	15800488	INUBHOMRVFUSDF-AQTBWJFISA-N	419.955	5.019	10	50	HKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1cccc(OC3CSC3)c1)N2	16399500	SGDGWJYKGHLMDK-JXXFODFXSA-N	413.926	5.359	10	50	HKCA	
COc1ccc(C2=NN3[C@H](c4cc(Cl)ccc4O)Oc4ccccc4[C@H]3C2)cc1	248248481	NXMDOTLESVFPMP-OFNKIYASSA-N	406.869	5.297	10	50	HKCA	
Oc1c([C@H](Nc2ccccn2)c2c(F)cccc2Cl)cc(Cl)c2cccnc12	15016964	QPRHRZANSCEYHV-IBGZPJMESA-N	414.267	5.983	10	50	HKCA	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3[C@@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@@H]21	245231374	CJDVXNWSHASYPB-BJTMNOAGSA-N	403.909	5.933	10	50	HKCA	biogenic
COc1ccc(O)c(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1	303504904	AJLQDLPRCHFPMP-UHFFFAOYSA-N	401.384	5.017	10	50	HKCA	
COc1cccc(O)c1CN1CCC(c2[nH]ncc2-c2ccc3ccccc3c2)CC1	12246550	UCSQYGWXQAHTCC-UHFFFAOYSA-N	413.521	5.324	10	50	HKCA	
C/C(=C1/SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O)c1ccc(Cl)cc1	2700407	VESYBZBOZQQLQH-GDNBJRDFSA-N	413.873	6.155	10	50	HKCA	
Fc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Br)cc1)N3C[C@H]1CC=C[C@@H]21	247512877	IVLXELQAFLPJBS-QKZKXAEISA-N	422.341	6.483	10	50	HKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CCC)c3ccccc32)SC1=S	2305399	ZRBAVBMRZWUQNB-RAJOGRCSSA-N	416.612	5.231	10	50	HKCA	
CCOc1cc(/C=C2\SC(=S)N(CCC3CCCCC3)C2=O)c(C)cc1OC	15011204	SHYFCNGXEXFFJV-ZHZULCJRSA-N	419.612	5.574	10	50	HKCA	
CCCOc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	2991829	MSRSVTABVZPCBW-GZTJUZNOSA-N	423.481	5.900	10	50	HKCA	
CN(C)c1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1	13382008	UPJHSOFKQIYLRR-ISKFKSNPSA-N	421.903	5.787	10	50	HKCA	
CCCCC(=O)N[C@@H](c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O	37868756	RBZNNYFJAHVKOM-FQEVSTJZSA-N	403.309	5.643	10	50	HKCA	
CC1=C[C@H](/N=N/c2ccccc2[N+](=O)[O-])C(=N)[C@@H](/N=N/c2ccccc2[N+](=O)[O-])C1=N	137695584	GMJVNQZGAAVHPY-BYSMVGPYSA-N	420.389	5.107	10	50	HKCA	
O=[N+]([O-])c1ccccc1[C@@H](Nc1ccccn1)c1cc(Cl)c2cccnc2c1O	5049624	OCYVWYYXKBHAPT-LJQANCHMSA-N	406.829	5.099	10	50	HKCA	
Cc1cccc(NCN2C(=O)/C(=C/c3ccccc3Br)SC2=S)c1	334160805	MTYIAKTZIRSORR-YBEGLDIGSA-N	419.369	5.028	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1Cc1ccco1	2240035	ZWDNQFFIQAZPPC-LICLKQGHSA-N	401.896	5.594	10	50	HKCA	
Oc1c(Cl)cc(Cl)cc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1	55292376	SSKIVDIAEYKORI-UHFFFAOYSA-N	405.247	5.040	10	50	HKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(I)cc3[C@@H]3C=CC[C@@H]32)cc1	101157016	IASYTKQGFQJPHK-VKJFTORMSA-N	418.234	5.026	10	50	HKCA	
CC(=O)N(C)c1cc([N+](=O)[O-])cc2c1C=Cc1cc(/N=N/c3ccccc3)ccc1O2	4718142	KHEBIMDNTIJHGN-OCOZRVBESA-N	414.421	6.269	10	50	HKCA	
Cn1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21	1023130	NHIQOVAXLPQVHT-RQZCQDPDSA-N	418.465	5.603	10	50	HKCA	
CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1	100883233	WZLBQRSVINGLJX-HZHRSRAPSA-N	402.881	5.725	10	50	HKCA	
CC(C)CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)SC1=S	2821264	PTYJONLCADJLNV-NVNXTCNLSA-N	412.363	6.111	10	50	HKCA	
CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S	16729823	WAAQORLUKJWQFS-UNOMPAQXSA-N	423.538	5.208	10	50	HKCA	
O=C1c2ccccc2-c2onc3c(Oc4ccccc4)cc(Oc4ccccc4)c1c23	1193648	PARVJPDURSLVIO-UHFFFAOYSA-N	405.409	6.624	10	50	HKCA	
CC(C)c1ccc(Oc2c(C(F)(F)F)oc3c(CN(C)C)c(O)ccc3c2=O)cc1	19912017	WLGVTVNHRUPLHT-UHFFFAOYSA-N	421.415	5.495	10	50	HKCA	
FC(F)(F)Oc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Br)cc1)N2	229905669	SRKNHXLBHAHSOC-RKVPGOIHSA-N	410.233	6.174	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S	1160541	LGCABZHJFQIZDK-UNOMPAQXSA-N	422.487	5.569	10	50	HKCA	
COc1cccc(-c2ccc(O)c(CN[C@H](Cc3ccccc3)c3ccccc3)c2)n1	299781755	XOJVWSHHMYEFOK-RUZDIDTESA-N	410.517	5.536	10	50	HKCA	
Cc1ccnc(N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)c2ccc3cccnc3c2O)c1	15016379	CALYGCWCEXJTET-FQEVSTJZSA-N	420.856	5.407	10	50	HKCA	
CC(=O)Oc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	16267752	MEGFKNNNGYOOGK-SXGWCWSVSA-N	423.437	5.037	10	50	HKCA	
Cc1ccccc1N1C(=O)C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)SC1=S	1857666838	KIBBHTAVUGQTJJ-UHFFFAOYSA-N	421.499	5.359	10	50	HKCA	
COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O	28951410	SIIPNDKXZOTLEA-UHFFFAOYSA-N	424.305	5.175	10	50	HKCA	in-vitro
CCCCCOC(=O)CCCN1C(=O)S/C(=C/c2ccc(OC)cc2)C1=S	5010053	OWQGMTOCNOEZPK-SAPNQHFASA-N	407.557	5.046	10	50	HKCA	
Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C)c1/N=N/c1cccc([N+](=O)[O-])c1	17070451	LGBYQVBXMUVTPM-QURGRASLSA-N	424.675	6.773	10	50	HKCA	
CC(C)CC(=O)N[C@@H](c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O	801026	RYNCRISZMOBICO-FQEVSTJZSA-N	403.309	5.499	10	50	HKCA	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(I)cc2[C@H]2C=CC[C@@H]21	14477977	OESCYOPBCJNBJJ-ZJNRKIDTSA-N	418.234	5.026	10	50	HKCA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@@H]21	13615433	LFJRRMWGJUWZMX-VPZZIHKRSA-N	405.281	6.127	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC(=S)N1Cc1ccccc1	15011838	ZGUWFKGJYBMVDW-XDHOZWIPSA-N	422.487	5.256	10	50	HKCA	
CN1C(=O)/C(=C\c2ccccc2OCCCOc2ccccc2Cl)SC1=S	6578305	FMWHSMLDWUGMCW-QGOAFFKASA-N	419.955	5.019	10	50	HKCA	
COc1c(Cl)cc(Cl)cc1/C=C1\SC(=S)N(CCc2ccccc2)C1=O	15010739	VEPQWFNWAGWQAV-YBEGLDIGSA-N	424.374	5.446	10	50	HKCA	
COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)o2)cc1	1187242	ORBFWEYTWQLDIO-CPNJWEJPSA-N	421.499	5.139	10	50	HKCA	
O=C(c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2)N1CCCCCC1	101687487	CSWZENPLBSWICD-DPLHUUCSSA-N	406.957	6.183	10	50	HKCA	
CN(C)c1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2)cc1	4973888	OWOTUAOAYKSJMW-QHCPKHFHSA-N	420.354	5.871	10	50	HKCA	
O=[N+]([O-])c1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3c4c(cc5ccccc35)[C@@H]3C=CC[C@H]3CN42)cc1	169617520	SFQKUKBSPUOLCV-ZVEKCXHOSA-N	420.512	6.642	10	50	HKCA	
Fc1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3[C@@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21	247512868	IVLXELQAFLPJBS-BJTMNOAGSA-N	422.341	6.483	10	50	HKCA	
CC[C@@H](C)N1C(=O)/C(=C/c2ccc(-c3cccc(Br)c3)o2)SC1=S	1165027	ZKUSORSMIGUWPK-FFCYNSPCSA-N	422.369	5.709	10	50	HKCA	
Cc1ccc(Sc2cc(Br)c3noc4c3c2C(=O)c2ccccc2-4)cc1	1792364	FMOQDYJOSDWVKN-UHFFFAOYSA-N	422.303	6.261	10	50	HKCA	
Cc1cc(N2Cc3ccccc3C2)c(C)cc1N=Nc1ccc(Br)cc1	254340365	KBULNKMQFMAJLM-UHFFFAOYSA-N	406.327	7.002	10	50	HKCA	
Cn1cc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c2ccccc21	1123766	UCGNZTZCGQPFMS-CAOOACKPSA-N	402.903	5.377	10	50	HKCA	
CCN1C(=O)/C(=C\c2cn(CCOc3ccccc3C)c3ccccc23)SC1=S	6353575	MAJDZZVVXRHFIM-KGENOOAVSA-N	422.575	5.250	10	50	HKCA	
CSc1ccc([C@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)cc1	4755363	ZNKLDPBOHOOXCP-QFIPXVFZSA-N	401.535	5.876	10	50	HKCA	
Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(N(C)C)cc2)cc1	4854103	YXDFXSZPPISLIO-ILBGXUMGSA-N	417.940	5.957	10	50	HKCA	
CN(C)c1ccc(/C=C/C2=C/C(=C/c3sc4ccccc4[n+]3C)CC(C)(C)C2)cc1	2557071	WXNCERUTHXEANH-UHFFFAOYSA-N	415.626	6.635	10	50	HKCA	
CC(C)c1ccc([C@@H](NC(=O)C2CCCCC2)c2ccc3cccnc3c2O)cc1	2996893	SJOPIOKNSQOWOH-HSZRJFAPSA-N	402.538	5.850	10	50	HKCA	
O=C1/C(=C/c2ccccc2[N+](=O)[O-])SC(=S)N1c1ccc(Cl)cc1Cl	3003163	DINUIRDJPIQDEU-AUWJEWJLSA-N	411.291	5.307	10	50	HKCA	
CC(/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O)=C\c1ccccc1	5040983	PNNXWVQLNJZQRV-NEOBQEPSSA-N	405.466	6.058	10	50	HKCA	
O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1Cc1ccccc1	22147721	PSFHZPBXYLEBIS-XDHOZWIPSA-N	411.935	6.001	10	50	HKCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S	2369314	JNBPRNTYKIJSAO-ZHTGWBIJSA-N	419.575	5.539	10	50	HKCA	
Cc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccccc3)c2C)SC1=S	3460722	NKPFODQTAMPIAH-STZFKDTASA-N	404.560	5.808	10	50	HKCA	
O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)c1	8872118	WCPOPCOJKJYAQF-UNOMPAQXSA-N	421.499	5.046	10	50	HKCA	
COc1ccc(OC)c(NC(=O)c2c(NCc3cccs3)sc3c2CCC3)c1	798208	ZIXPKKAKGGBXLY-UHFFFAOYSA-N	414.552	5.180	10	50	HKCA	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(C)cc2)c(Cl)c1	4819240	ALGQCFUDXBNXQW-HYARGMPZSA-N	416.908	6.034	10	50	HKCA	
Oc1c([C@H](Nc2ccccn2)c2ccc(Br)cc2)ccc2cccnc12	5102079	GJOFFFPLJMPGBK-LJQANCHMSA-N	406.283	5.299	10	50	HKCA	
COc1cc([C@@H]2Nc3c(C)cccc3[C@H]3C=CC[C@H]32)cc(Br)c1OC	4757575	XBJNOLZWBKIZPE-KKVAFCGZSA-N	400.316	5.601	10	50	HKCA