smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(O)COc1ccccc1/C=N\NC(=O)COc1ccc(Cl)cc1[N+](=O)[O-]	15769655	JJLJCRCAUZPAJH-UWVJOHFNSA-N	407.766	2.241	50	50	HEGA	
Cc1c(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12	2851805	UCKJHHVEUQLZLA-UHFFFAOYSA-N	404.473	2.020	50	50	HEGA	
CCOC(=O)[C@H]1C(O)=NC(SCC(N)=O)=C(C#N)[C@@H]1c1ccccc1OCC	2310499	WBLNACKCVLIIFL-JKSUJKDBSA-N	403.460	2.272	50	50	HEGA	
COc1ccc(/C=N\NC(=O)c2cc(O)cc(O)c2)cc1Cn1cc([N+](=O)[O-])cn1	32577822	UTZDTXMOCMYPHQ-ZBKNUEDVSA-N	411.374	2.023	50	50	HEGA	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)CC1	8690053	GUYMOPXWLZRBRY-DEDYPNTBSA-N	412.406	2.019	50	50	HEGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)ccc1OCC(N)=O	17092015	AVNUUDIXRCUYGT-FBRGJASNSA-N	419.865	2.439	50	50	HEGA	
COc1ccc([C@@H]2CN(C(=O)CCn3nc(C)cc3C)C[C@H]2NC(=O)CCl)cc1	1875383267	MWTHTOFYDBNTKK-RBUKOAKNSA-N	418.925	2.248	50	50	HEGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc(Cl)c1O	1952608	SBPSNBCATDADHD-GZIVZEMBSA-N	419.821	2.053	50	50	HEGA	
O=C(N/N=C/c1ccc(O)cc1O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520283	PMBFGGHAGDHLTF-YDZHTSKRSA-N	418.409	2.439	50	50	HEGA	
CCOC(=O)CN1C(=O)/C(=N/NC(=O)c2ccco2)c2cc(Br)ccc21	17092076	ZWPOFDMSBDQRGE-XDJHFCHBSA-N	420.219	2.086	50	50	HEGA	
CC(C)(C)OC(=O)N1CCC(COc2cc(Br)cc(B(O)O)c2)CC1	169934710	KPXQQBFMXZATJL-UHFFFAOYSA-N	414.105	2.155	50	50	HEGA	
COC(=O)[C@](O)([C@@H](Cl)C(=O)Nc1ccccc1Br)C(F)(F)F	2769982	BEIOPRWSMKHEKD-GZMMTYOYSA-N	404.566	2.461	50	50	HEGA	
O=C(N/N=C\c1cc(Br)c(O)c(Br)c1O)c1cnccn1	15658730	IPBYOEIREBNAGU-INGKJJEOSA-N	416.029	2.177	50	50	HEGA	
C=CC(=O)N1CCC(C(=O)NNC(=O)c2ccc(Br)cc2Cl)CC1	2325889623	ZNBGXDPPLNRSMP-UHFFFAOYSA-N	414.687	2.288	50	50	HEGA	
COC(=O)c1ccccc1NC(=O)NNC(=O)[C@H](C)Oc1ccc(C)cc1[N+](=O)[O-]	16346646	DUVKXGYBZMUOFJ-LBPRGKRZSA-N	416.390	2.310	50	50	HEGA	
CC(C)(C)n1nnc(C(=O)N[C@H](CNC(=O)CCl)c2ccc3ccccc3c2)n1	1875386689	WSQAXUSFBXTSBB-MRXNPFEDSA-N	414.897	2.407	50	50	HEGA	
O=C(NNC(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F)c1ccco1	100310701	FOWYUBHCSSRWMI-JTQLQIEISA-N	400.153	2.235	50	50	HEGA	
NC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc(Cl)cc1	5398754	BUUCNCGKBXEPPK-PXNCGERRSA-N	416.781	2.003	50	50	HEGA	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([C@@H]3C[C@H]3c3ccccc3)o1)C(C#N)=C(N)O2	245229078	MQISZXRMKZHQOH-IYOUNJFTSA-N	416.437	2.166	50	50	HEGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1cccs1	4287315	JZZLKWNWPBFOHE-CAOOACKPSA-N	413.240	2.233	50	50	HEGA	
Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1cc(Cl)ccc1O	1444134	LLDDXYZHKSHCQY-ODCIPOBUSA-N	411.809	2.178	50	50	HEGA	
COc1cc(Br)cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c1O	880815	YQXRWNFXQKKGOT-UZSVJVCZSA-N	407.220	2.453	50	50	HEGA	
O=C(O)COc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2)cc1	4282913	CGQDEVHQVSYFHN-DJKKODMXSA-N	407.220	2.442	50	50	HEGA	
O=C(C[C@H]1C(=O)NCCN1C(=O)CCl)Nc1ccc(Oc2ccccc2)cc1	66324480	YBDHLYOJLCJEKL-KRWDZBQOSA-N	401.850	2.373	50	50	HEGA	
COc1nn([C@H](C)C(=O)NNC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]	2852521	YMDVCLAMXAGPAU-SSDOTTSWSA-N	400.754	2.006	50	50	HEGA	
CN(C)c1ccc(/C=N/NC(=O)[C@@H]2C[C@H]2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1	3154888	BFFLMQVGWQTMLW-FYGLJAMQSA-N	420.517	2.055	50	50	HEGA	
COc1nn([C@@H](C)C(=O)NNC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]	2852520	YMDVCLAMXAGPAU-ZETCQYMHSA-N	400.754	2.006	50	50	HEGA	
O=C(NNC(=O)c1ccccc1O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1	1230046	YNSBBWYVVXLEDC-UHFFFAOYSA-N	401.378	2.268	50	50	HEGA	
COc1ccc(OCC(=O)N/N=C2\C(=O)Nc3ccccc32)c(Br)c1	5578146	LEHNNCKNAVWJKK-UHFFFAOYSA-N	404.220	2.309	50	50	HEGA	
CN1CC=C2C(C#N)=C(NC(=O)CCl)C(C#N)(C#N)[C@H](c3ccc(O)cc3)[C@H]2C1	25586197	NWLMFWQNJUWNEO-PKOBYXMFSA-N	407.861	2.144	50	50	HEGA	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1	1162772	OROIVGJUFSTWMT-UHFFFAOYSA-N	406.416	2.143	50	50	HEGA	
CN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)c2cc([N+](=O)[O-])ccc21	15016721	YGHZHYNTQAPARE-NRFANRHFSA-N	414.381	2.334	50	50	HEGA	
CCOC(=O)CN1C(=O)/C(=N/NC(=O)COc2cc(C)ccc2C)c2ccccc21	5564612	FBZFKHITQXMXDU-DARPEHSRSA-N	409.442	2.112	50	50	HEGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cnccn3)cc2OC)cc1	4260101	OKZIXXDZQHMLBU-WYMPLXKRSA-N	406.398	2.477	50	50	HEGA	
CCCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(O)c2ccccc21	100687673	CLZBVSUBVGLWFS-UHFFFAOYSA-N	415.471	2.049	50	50	HEGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C(\C)c2ccccc2O)S(C)(=O)=O)cc1	4491833	GOXKPYYBSGFZEO-ZXOFLVKFSA-N	405.476	2.096	50	50	HEGA	
C=CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O	3041817	VXFNSJJNOHMLHC-UHFFFAOYSA-N	411.314	2.498	50	50	HEGA	
O=C(NNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1	16347001	LQIGDTDEANIRLT-UHFFFAOYSA-N	415.225	2.372	50	50	HEGA	
C#CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2sc(C)c3C(=O)OC)c2ccccc21	4728122	RQYWKZGOKLRQJK-NRFANRHFSA-N	405.435	2.195	50	50	HEGA	
C[C@H]1CCc2c(C(=O)NNC(=S)Nc3ccc(S(N)(=O)=O)cc3)csc2C1	2852726	WZYHURFFEMSHEK-JTQLQIEISA-N	424.573	2.152	50	50	HEGA	
CCOC(=O)CC1=C(C(=O)OCC)[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)=C(N)O1	2181674	TXRUZUXEFZVUPP-MRXNPFEDSA-N	401.375	2.173	50	50	HEGA	
CN1CCN(CN2C(=O)/C(=N\NC(=O)c3ccccc3Cl)c3ccccc32)CC1	19790956	RCONTHDVUQXAIP-NMWGTECJSA-N	411.893	2.026	50	50	HEGA	
COc1cc([N+](=O)[O-])cc2cc(C(=O)NNC(=O)c3ccccc3Cl)c(=O)oc12	2856288	ZSIVCFJAXDBEQF-UHFFFAOYSA-N	417.761	2.438	50	50	HEGA	
CN1CCCC[C@@H](C(=O)N(CCNC(=O)CCl)Cc2cccc(Cl)c2)C1=O	1875386243	LRRMWXITNOOKAF-MRXNPFEDSA-N	414.333	2.282	50	50	HEGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2[C@@]12C(=O)Nc1ccc(F)cc12	16115761	UETAPMMGUHPEIM-FQEVSTJZSA-N	418.344	2.448	50	50	HEGA	
Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N3CCOCC3)c(N3CCC(C)CC3)nc12	1464690	OJLLCUYOJFFZSS-NBVRZTHBSA-N	421.501	2.005	50	50	HEGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC	3081165	OVZHZLYPTFZDMT-ZVBGSRNCSA-N	420.809	2.146	50	50	HEGA	
COC(=O)c1c(NC(=S)NNC(=O)OC(C)(C)C)sc(C(=O)N(C)C)c1C	17090716	HNVLQFSULVDWSF-UHFFFAOYSA-N	416.525	2.271	50	50	HEGA	
C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=O)NC12CC3CC(CC(C3)C1)C2	5063125	IFZRYHFMNJDSID-PXRHCINRSA-N	401.463	2.482	50	50	HEGA	
CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cc(Br)cs2)C1	13321191	ABKFODGVFQJOJS-XVBMGZJVSA-N	408.343	2.022	50	50	HEGA	
CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1	5041782	MSTVWDDXUORQBZ-UHFFFAOYSA-N	406.508	2.106	50	50	HEGA	
CC(C)(C)C[C@@H]1CN(C(=O)C(=O)NCc2ccc(F)cc2)C[C@H]1NC(=O)CCl	1875383393	RRFZIIQDVJGYQD-GDBMZVCRSA-N	411.905	2.060	50	50	HEGA	
CCOc1cc(/C=N/NC(=O)C(=O)NC2CCCCC2)cc(Br)c1O	2816239	QAVVIPVVUSQDQJ-VXLYETTFSA-N	412.284	2.452	50	50	HEGA	
CCCCCCCCn1c(SC[C@H](O)CCl)nc2c1c(=O)[nH]c(=O)n2C	8397393	BOFHJQYMDJSEJW-GFCCVEGCSA-N	402.948	2.476	50	50	HEGA	
CC(C)c1ccc([C@@H](CNC(=O)[C@H]2CCCc3ncnn32)NC(=O)CCl)cc1	1875385986	GQKZPOKFJLEIAU-IAGOWNOFSA-N	403.914	2.491	50	50	HEGA	
CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)c2cc([N+](=O)[O-])ccc21	15016720	YGHZHYNTQAPARE-OAQYLSRUSA-N	414.381	2.334	50	50	HEGA	
CC(=O)Nc1cn2c([N+](=O)[O-])c(C(=O)N/N=C/c3ccc(N(C)C)cc3)nc2cc1C	43761221	BZCLODPCPYSFCY-UFFVCSGVSA-N	423.433	2.339	50	50	HEGA	
O=C(NNC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F)c1ccco1	100310696	FOWYUBHCSSRWMI-SNVBAGLBSA-N	400.153	2.235	50	50	HEGA	
O=S(=O)(CBr)N1CC[C@H](Br)[C@H](Br)CC1	101083745	BLDAAJWIPFGGPA-KNVOCYPGSA-N	413.957	2.291	50	50	HEGA	
COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(F)cc1	2573341	HLTDXKCSGSAZPT-ZVBGSRNCSA-N	408.227	2.477	50	50	HEGA	
O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC[C@H]1CCCO1	17093284	VLGYPAKEGQZYDW-SNVBAGLBSA-N	422.732	2.156	50	50	HEGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC)cc1	2573343	WJQZWAPPEZUJDJ-UFFVCSGVSA-N	420.263	2.346	50	50	HEGA	
CCOC(C)(OCC)C(=O)NNC(=O)Nc1ccc(OCC2CCOCC2)cc1	253415792	QVNKGEXXUAIPNF-UHFFFAOYSA-N	409.483	2.434	50	50	HEGA	
O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1ccccc1C(=O)O	19849562	CDFQMCFUCLJSDU-YDZHTSKRSA-N	414.893	2.306	50	50	HEGA	
CN1C(=O)[C@]2(C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)OC3)c2ccccc21	4624393	ZRNQBXNLFMTMCV-QFIPXVFZSA-N	402.385	2.065	50	50	HEGA	
Cc1ccc(NC(=O)NCC(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)nc1	2166199	PQGWOKSCVFTPST-UHFFFAOYSA-N	410.356	2.383	50	50	HEGA	
CCOC(=O)CC1=C(C(=O)OCC)[C@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O1	2056335	FYKOQSNAXGEQBX-MRXNPFEDSA-N	401.375	2.173	50	50	HEGA	
O=C(CCl)NCc1ccc(CNC(=O)[C@@H]2CC(c3ccccc3)=NO2)c(F)c1	1875384749	WHAUFFMARFEHRS-SFHVURJKSA-N	403.841	2.490	50	50	HEGA	
O=C(CCl)N[C@@H]1CN(C(=O)Cc2ccc3c(c2)CCCO3)C[C@H]1C(F)(F)F	1875383446	VAOVHHUDIMDGRY-ZIAGYGMSSA-N	404.816	2.298	50	50	HEGA	
COC(=O)c1ccc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)cc1	43761109	KHTBAYJLQQUNGP-UFFVCSGVSA-N	418.247	2.116	50	50	HEGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)ccc1O	2566886	IOUKJSXMBNBDAR-AWQFTUOYSA-N	406.236	2.043	50	50	HEGA	
COC(=O)c1ccc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)cc1	5675180	HQKUZHDNYICKIQ-RGVLZGJSSA-N	409.427	2.081	50	50	HEGA	
CCOC(=O)NNC(=O)[C@@H]1CCCN1Cc1cc(Br)ccc1OC	225845852	LUSCULXVJCSHMC-ZDUSSCGKSA-N	400.273	2.199	50	50	HEGA	
Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc2c(c1)OCO2	2251907	UCXDJMGBEPMIGW-UHFFFAOYSA-N	424.438	2.328	50	50	HEGA	
COc1ccc(/C=N\NC(=O)c2cc(O)ccc2O)cc1Cn1cc([N+](=O)[O-])cn1	32577829	SKWNOZFSPFTDMB-ZBKNUEDVSA-N	411.374	2.023	50	50	HEGA	
O=C(CO/N=C/c1ccccc1)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	100654810	DSIVKKIWJNTMHB-CLCHBOHRSA-N	419.485	2.348	50	50	HEGA	
COc1ccc(Cl)cc1NC(=S)NNC(=O)Cn1ncc2ccccc2c1=O	1067608	RNRWMDCDGDQYEL-UHFFFAOYSA-N	417.878	2.076	50	50	HEGA	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CCl)Nc1ccc(Oc2ccccc2)cc1	66324478	YBDHLYOJLCJEKL-QGZVFWFLSA-N	401.850	2.373	50	50	HEGA	
Cc1cc2c(c(=O)o1)[C@@]1(C(=O)Nc3cc(Br)c(C)cc31)C(C#N)=C(N)O2	753146	NHEYPRRYQPUWEP-SFHVURJKSA-N	414.215	2.344	50	50	HEGA	
COc1cc(/C=N/NC(=O)Cn2nnc3ccccc32)cc(Br)c1O	5915554	PFPGRHWZAXPJTI-QGMBQPNBSA-N	404.224	2.058	50	50	HEGA	
COc1cc(C(=O)NNC(=O)Cc2ccc([Si](C)(C)C)cc2)cc(OC)c1OC	253421770	SIXZSGNMKJRWLP-UHFFFAOYSA-N	416.550	2.261	50	50	HEGA	
CN1C[C@@H](C(=O)N[C@H](CNC(=O)CCl)c2ccc3ccccc3c2)CCC1=O	1875383638	BBYCXTVKCVSBMH-ZWKOTPCHSA-N	401.894	2.221	50	50	HEGA	
Cc1cc(C)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c(C)c1	4209810	HQDCXTCDZWQAQZ-ZVHZXABRSA-N	422.485	2.173	50	50	HEGA	
N#C/C(=C\c1ccc(Br)c([N+](=O)[O-])c1)c1nn(CCO)c(N)c1C#N	4363370	UPAUPYYKAZNYOW-BJMVGYQFSA-N	403.196	2.064	50	50	HEGA	
O=C(CCBr)NCCSSCCNC(=O)CCBr	101358288	MFAJCDJMECPDOC-UHFFFAOYSA-N	422.208	2.170	50	50	HEGA	
C#CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2sc(C)c3C(=O)OC)c2ccccc21	4728120	RQYWKZGOKLRQJK-OAQYLSRUSA-N	405.435	2.195	50	50	HEGA	
COc1cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)ccc1O	22933007	FARYFJLQNQDSJE-YDZHTSKRSA-N	416.909	2.322	50	50	HEGA	
CCOC(=O)[C@@](O)(CC(=O)NNc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	2726792	IFSDKRZBVGCKTD-LBPRGKRZSA-N	410.217	2.072	50	50	HEGA	
CCn1ncc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c1C	2802496	CRKKHXQMCRDDSQ-UHFFFAOYSA-N	415.445	2.322	50	50	HEGA	
NNC(=O)c1ccc(C(c2ccc(C(=O)NN)cc2)(C(F)(F)F)C(F)(F)F)cc1	23549790	FFSHQLLNDPORLR-UHFFFAOYSA-N	420.313	2.304	50	50	HEGA	
CCOC(=O)[C@H]1C(O)=NC(SCC(N)=O)=C(C#N)[C@H]1c1ccccc1OCC	2310498	WBLNACKCVLIIFL-HZPDHXFCSA-N	403.460	2.272	50	50	HEGA	
O=C(CCl)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)Cn2nnc3ccccc32)C1	1875383285	NKYBWRZHFDUQJF-NBEIKUQISA-N	411.893	2.003	50	50	HEGA	
COc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1OCC(N)=O	13322122	DACCDVBTGDSFOD-WYMPLXKRSA-N	407.426	2.242	50	50	HEGA	
Cc1cc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)no1	239310141	IFPRZDPGAPGJEI-NNWRRHMKSA-N	404.058	2.265	50	50	HEGA	
CNS(=O)(=O)c1cc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)ccc1F	799748495	WJSSGBHYFCUNTH-UHFFFAOYSA-N	416.356	2.381	50	50	HEGA	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([C@H]3C[C@H]3c3ccccc3)o1)C(C#N)=C(N)O2	245229077	MQISZXRMKZHQOH-DEYYWGMASA-N	416.437	2.166	50	50	HEGA	
C[C@H](CC(=O)NCCSSCCC(=O)O)S(=O)(=O)c1ccc(F)cc1	1875388822	RQHABOZRYRMCHK-LLVKDONJSA-N	409.526	2.350	50	50	HEGA	
Cc1cc2c(c(=O)n1Cc1cccnc1)[C@@H](c1ccc(O)c(O)c1)C(C#N)=C(N)O2	1471264	ZOEYIGPDBOZIOM-IBGZPJMESA-N	402.410	2.229	50	50	HEGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C1\C(=O)Nc2ccc(Br)cc21	918857	ZNTWRQSRZNHJAI-UHFFFAOYSA-N	419.191	2.209	50	50	HEGA	
O=C(N/N=C/c1ccccc1O)c1cccc(C(=O)N/N=C/c2ccccc2O)n1	1225898	KEBDPIKQAMFVSI-FWSOMWAYSA-N	403.398	2.021	50	50	HEGA	
CC(=O)N1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)c2ccccc21	4168838	YKWMODWLIGZGRH-HXUWFJFHSA-N	403.423	2.404	50	50	HEGA	
CCOC(=O)CC1=C(C(=O)OCC)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C#N)=C(N)O1	2181673	TXRUZUXEFZVUPP-INIZCTEOSA-N	401.375	2.173	50	50	HEGA	
COc1nn([C@H](C)C(=O)N/N=C/c2ccc(Br)s2)cc1[N+](=O)[O-]	2759937	VTEMGMIFBGHAOK-LTCVEOEISA-N	402.230	2.335	50	50	HEGA	
COc1ccc(O)c(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)c1	4292390	AAUJBZUJDUACEH-AWQFTUOYSA-N	406.236	2.043	50	50	HEGA	
CCn1nc(C(=O)NNC(=O)N[C@H]2[C@@H]3c4ccccc4CC[C@H]32)c2ccccc2c1=O	772628940	KQMKEQSRMOKFFI-GUDVDZBRSA-N	417.469	2.089	50	50	HEGA	
Cn1nnnc1SCc1csc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1	4594298	MUZZSWQDCOQFEZ-AWEZNQCLSA-N	400.489	2.379	50	50	HEGA	
CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c(O)c2ccccc21	100551359	RTMGPITWRBWTHG-UHFFFAOYSA-N	421.862	2.004	50	50	HEGA	
CC(C)(C)OC(=O)N1CCC(OCC(=O)NCCSSCCC(=O)O)CC1	1875388952	WKNNQGOTLHPFJQ-UHFFFAOYSA-N	422.569	2.375	50	50	HEGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(CSc2nnnn2C)cs1	12412724	PHDZBLLRNJGMOW-AWEZNQCLSA-N	418.504	2.209	50	50	HEGA	
CCO[Si](OCC)(OCC)c1ccc([Si](OCC)(OCC)OCC)s1	169747643	AWBGMFANSAVZPM-UHFFFAOYSA-N	408.665	2.259	50	50	HEGA	
CC1(C)NC(=O)N(c2cccc(NC(=O)NNC(=O)c3c[nH]c4ccccc34)c2)C1=O	812973317	ZTPYHQUZPXXCIQ-UHFFFAOYSA-N	420.429	2.469	50	50	HEGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1nccs1	238997462	AHPXHHAPHJBUJZ-NUJDXYNKSA-N	406.099	2.425	50	50	HEGA	
COc1ccc(/C=N/NC(=O)c2ccccc2OC)cc1Cn1cnc([N+](=O)[O-])n1	19833498	JQNLVXIHONBCFG-UFFVCSGVSA-N	410.390	2.016	50	50	HEGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)c(OC)c1OC	4210639	ROVFPFXDYFPVBU-LSHDLFTRSA-N	405.838	2.246	50	50	HEGA	
O=C(N/N=C/c1cc2c(cc1Br)OCO2)[C@@H]1COc2ccccc2O1	1090933	CPZGPLTYSLHMOH-QHBNVQQXSA-N	405.204	2.468	50	50	HEGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(Cl)c1	2082931201	LGRADWSNBMSOIF-CQSZACIVSA-N	405.863	2.032	50	50	HEGA	
CN(C)c1ccc(/C=N/NC(=O)[C@H]2C[C@H]2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1	13301788	BFFLMQVGWQTMLW-YWVFEZAYSA-N	420.517	2.055	50	50	HEGA	
O=C(NNC(=O)N1CCn2c(nnc2C(F)(F)F)C1)c1ccc2ccccc2c1	740035778	MYYQGNHAFZIPAP-UHFFFAOYSA-N	404.352	2.320	50	50	HEGA	
Cc1cc(C)nc(NNC(=O)C(=O)Nc2ccc(Oc3ccc(CC#N)cc3)nc2)n1	1875262284	UWKBNCADHRGZFI-UHFFFAOYSA-N	417.429	2.429	50	50	HEGA	
CCOc1ccccc1OCC(=O)NNC(=O)c1nc(Br)sc1C	408515047	VDTWKFCBJVEKGD-UHFFFAOYSA-N	414.281	2.453	50	50	HEGA	
CN1CC=C2C(C#N)=C(NC(=O)CCl)C(C#N)(C#N)[C@H](c3ccc(O)cc3)[C@@H]2C1	25586192	NWLMFWQNJUWNEO-IEBWSBKVSA-N	407.861	2.144	50	50	HEGA	
O=C(N/N=C/c1c(Sc2ncccn2)nc2ccccn2c1=O)c1ccccc1O	1263484	LLFNVUSXMGNNAH-FSJBWODESA-N	418.438	2.105	50	50	HEGA	
C[C@@H]1CCc2c(C(=O)NNC(=S)Nc3ccc(S(N)(=O)=O)cc3)csc2C1	2852727	WZYHURFFEMSHEK-SNVBAGLBSA-N	424.573	2.152	50	50	HEGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2	38174063	OHDKAIAYPUTIAA-AWQFTUOYSA-N	413.415	2.201	50	50	HEGA	
O=C(N/N=C/c1ccc(O)cc1O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4283054	ZSZMDMXVOJUZBT-YDZHTSKRSA-N	424.457	2.249	50	50	HEGA	
O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)[C@H]1COc2ccccc2O1	16309819	DBYNHDUFIGYRSS-LLVIWDJBSA-N	422.191	2.353	50	50	HEGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3nc(SC)nc(N)c32)c(OC)c1OC	4594187	JDMGWYNZBWGHIW-LLVKDONJSA-N	401.448	2.025	50	50	HEGA	
N#CC(C#N)=C1NC(N)=C(C#N)C(c2ccccc2I)=C1C#N	1421967	AAGPCGXFUPNTTK-UHFFFAOYSA-N	410.178	2.167	50	50	HEGA	
CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc(Cl)cc1C	340847643	MVLPUUWPKBSBEG-SLVCOGOPSA-N	419.890	2.178	50	50	HEGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NC(=O)[C@H]1COc2cc3ccccc3cc2O1	16677637	LMRIMKJLRUTAEE-GOSISDBHSA-N	418.365	2.360	50	50	HEGA	
COc1ccc(OC)c(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)c1	4209929	RYLYQEVNPUIKMB-RGVLZGJSSA-N	411.443	2.311	50	50	HEGA	
CCOC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)[C@H](C(=O)OC)C(=O)N1	841796	AANFFBFJGDXJBT-GJZGRUSLSA-N	408.863	2.374	50	50	HEGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(Cl)c1	2082931200	LGRADWSNBMSOIF-AWEZNQCLSA-N	405.863	2.032	50	50	HEGA	
Cc1cc2c(c(=O)o1)[C@]1(C(=O)Nc3ccc(Br)cc31)C(C#N)=C(N)O2	705594	OIXYNYOUOCNSKV-QGZVFWFLSA-N	400.188	2.035	50	50	HEGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1Cl	2082931962	GMVBVKAVXXEFJU-LBPRGKRZSA-N	405.863	2.032	50	50	HEGA	
COc1cc(Br)c(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1OC	12418137	MIPAAALTEODOFU-VZUCSPMQSA-N	418.251	2.173	50	50	HEGA	
COc1ccc(OCC(=O)N/N=C2\C(=O)Nc3ccc(F)cc32)c(Br)c1	1191416	OHAZOBDDXSYEEK-UHFFFAOYSA-N	422.210	2.448	50	50	HEGA	
Cc1cc2c(c(=O)o1)[C@]1(C(=O)Nc3cc(Br)c(C)cc31)C(C#N)=C(N)O2	753145	NHEYPRRYQPUWEP-GOSISDBHSA-N	414.215	2.344	50	50	HEGA	
CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1	20842242	JXRWEAOAYNRAJV-MRXNPFEDSA-N	402.432	2.072	50	50	HEGA	
CC(C)(C)n1nnc(C(=O)N[C@@H](CNC(=O)CCl)c2ccc3ccccc3c2)n1	1875386688	WSQAXUSFBXTSBB-INIZCTEOSA-N	414.897	2.407	50	50	HEGA	
COc1ccc(NC(=O)NNC(=O)COc2ccc([N+](=O)[O-])c(C)c2)cc1OC	1119967	VUANYIXCNORWRK-UHFFFAOYSA-N	404.379	2.152	50	50	HEGA	
COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccco4)C(C#N)=C(N)S[C@H]3C2=O)cc1OC	239402660	QXHKDYDDTWKKLA-GVDBMIGSSA-N	411.439	2.379	50	50	HEGA	
Cc1ccc(F)c(OCC(=O)N2C[C@@H](CNC(=O)CCl)C3(CCOCC3)C2)c1	1875386590	UUUJHXFOXQTJLW-OAHLLOKOSA-N	412.889	2.123	50	50	HEGA	
Cc1nnc(SCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n1-c1ccccc1	38168850	DSJQOJZDFWNVEW-VXLYETTFSA-N	412.431	2.432	50	50	HEGA	
COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1	4860567	QBTVZZLUGKEYOR-UHFFFAOYSA-N	401.463	2.006	50	50	HEGA	
C=CCn1c(SCC(=O)NNC(=O)c2cccs2)nnc1-c1cccnc1	4593469	GBSIQNXJWQAVIR-UHFFFAOYSA-N	400.489	2.141	50	50	HEGA	
CN1C(=O)/C(=N\NC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21	4956873	ZGYYVFAAVMUCTP-JXAWBTAJSA-N	403.192	2.468	50	50	HEGA	
COc1c(OC(C)=O)ccc(/C=N\NC(=O)COc2ccc(C)cc2)c1[N+](=O)[O-]	32109242	RMJSVXBRLHOMME-JMIUGGIZSA-N	401.375	2.366	50	50	HEGA	
O=C(NNC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1)[C@H]1Cc2ccccc2O1	748276433	LOKSRKKWSLWSAY-HXUWFJFHSA-N	408.454	2.421	50	50	HEGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1Cl	2082931961	GMVBVKAVXXEFJU-GFCCVEGCSA-N	405.863	2.032	50	50	HEGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc(Br)cc12	705586	OANSWHVRYYAQSE-KRWDZBQOSA-N	404.220	2.200	50	50	HEGA	
O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1ccc(O)c(O)c1	19809383	PQIXWVZJFSWYDG-WSDLNYQXSA-N	402.882	2.019	50	50	HEGA	
CCO[Si](OCC)(OCC)c1cccc([Si](OCC)(OCC)OCC)c1	170160362	MRBRVZDGOJHHFZ-UHFFFAOYSA-N	402.636	2.197	50	50	HEGA	
COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1	2872147	UGPJEPPOBCBMFA-UHFFFAOYSA-N	414.487	2.239	50	50	HEGA	
O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)[C@@H]1COc2ccccc2O1	16309815	DBYNHDUFIGYRSS-AVWXOPBPSA-N	422.191	2.353	50	50	HEGA	
O=C(CCn1nnc2ccccc21)N/N=C1/C(=O)Nc2ccc(Br)cc21	13644273	QBGRMOMAVKRVJT-UHFFFAOYSA-N	413.235	2.057	50	50	HEGA	
NNC(=O)CNc1c(Br)cc(Br)cc1Br	34925111	SJNKYSDMUNQIOA-UHFFFAOYSA-N	401.884	2.376	50	50	HEGA	
COc1nc(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@@H](NC(=O)CCl)C2)ncc1F	1875383092	GIHFBCNXUXQOQN-HIFRSBDPSA-N	424.835	2.117	50	50	HEGA	
COCc1cc(C)nc2sc(C(=O)NNC(=O)c3ccccc3OC)c(N)c12	1427975	RJXGMLOLVQQSNW-UHFFFAOYSA-N	400.460	2.417	50	50	HEGA	
CCOC(=O)CC1=C(C(=O)OCC)[C@@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O1	2056334	FYKOQSNAXGEQBX-INIZCTEOSA-N	401.375	2.173	50	50	HEGA	
CCOc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1OC	19834208	JUGDAXUKGSIURO-LFVJCYFKSA-N	410.518	2.362	50	50	HEGA	
NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1	2584400	KIVQPDPRDVIJDJ-INIZCTEOSA-N	401.375	2.061	50	50	HEGA	in-vitro
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(F)c(Cl)c1	2082931237	ATYALWXLPIJGHT-GFCCVEGCSA-N	423.853	2.171	50	50	HEGA	
CCCn1c(=O)c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])c(O)c2ccccc21	100522313	UGLWEUBOAPQNJO-UHFFFAOYSA-N	410.386	2.100	50	50	HEGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2O)cc1	2552785	KNKGYWDLVWWHOA-UFFVCSGVSA-N	420.263	2.434	50	50	HEGA	
O=C(O)COc1ccc(/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)cc1	6864938	FMLYJOJZQZMWHS-WYMPLXKRSA-N	405.410	2.183	50	50	HEGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc3ccccc3[nH]c2=O)cc1	2542649	RRJJPTGLQPUZOK-ZMOGYAJESA-N	406.442	2.197	50	50	HEGA	
COc1ccc(/C=N/NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1	2906884	YVTVTYZNFPQPOH-GNUZOCDUSA-N	405.476	2.009	50	50	HEGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3OCC(=O)O)[nH]n2)cc1OC	5403079	YSFHBRFRGGMXKX-SSDVNMTOSA-N	424.413	2.321	50	50	HEGA	
N#Cc1ccc(NNC(=O)c2ccc(F)c(S(N)(=O)=O)c2)c(C(F)(F)F)c1	799749739	KNFRQOMIQCHABA-UHFFFAOYSA-N	402.329	2.120	50	50	HEGA	
CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	2966225	XIDVMJGGYMDFRR-UKTHLTGXSA-N	417.399	2.153	50	50	HEGA	
Cc1cccc(S(=O)(=O)NC(=O)OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1	104247506	RBFRNJNCVSQQHT-UHFFFAOYSA-N	409.332	2.067	50	50	HEGA	
O=C(NCc1ccccc1)C(=O)N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21	3211369	LEVLUOLYFCHGBF-QLYXXIJNSA-N	412.449	2.370	50	50	HEGA	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccccc2Cl)cc1	2933204	XDELDKYZINIZTF-RGVLZGJSSA-N	422.894	2.069	50	50	HEGA	
CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(Cl)cc1C	340847622	MVLPUUWPKBSBEG-BRYYZUPOSA-N	419.890	2.178	50	50	HEGA	
O=C(NN[C@H]1CC(=O)N(c2ccccc2F)C1=O)c1ccccc1Br	100097070	XAJBNTGJLMBWNV-ZDUSSCGKSA-N	406.211	2.155	50	50	HEGA	
Cn1cc(NC(=O)OC(C)(C)C)c(C(=O)NCCSSCCC(=O)O)n1	1875388721	NTAFASZTPSFVCI-UHFFFAOYSA-N	404.514	2.353	50	50	HEGA	
CCCn1c(=O)c(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c(O)c2ccccc21	100519081	LDFCQLGETWVDDT-UHFFFAOYSA-N	410.386	2.100	50	50	HEGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)C(=O)Nc1nnc(-c2ccccc2)s1	4229168	QWJLFCKGSGMGBR-SRZZPIQSSA-N	418.438	2.135	50	50	HEGA	
C#CCN1C(=O)[C@]2(C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c2ccccc21	4742338	BUBNNFIPHLZWCN-DEOSSOPVSA-N	415.497	2.033	50	50	HEGA	
COc1ccc(OCC(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1	5093037	PRXFQUOXQBLGBA-UHFFFAOYSA-N	404.220	2.309	50	50	HEGA	
C[C@@H](CC(=O)NCCSSCCC(=O)O)S(=O)(=O)c1ccc(F)cc1	1875388823	RQHABOZRYRMCHK-NSHDSACASA-N	409.526	2.350	50	50	HEGA	
CCO[Si](OCC)(OCC)c1ccc([Si](OCC)(OCC)OCC)cc1	169747707	YYJNCOSWWOMZHX-UHFFFAOYSA-N	402.636	2.197	50	50	HEGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)cc1	2532047	LQYIKWMANGUEAI-NUGSKGIGSA-N	413.817	2.335	50	50	HEGA	
O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1I	834003	BHNKSTZGIGRWOB-UHFFFAOYSA-N	411.155	2.274	50	50	HEGA	
Cc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1	55425644	YWDHTOCIWZYCJY-UHFFFAOYSA-N	414.531	2.388	50	50	HEGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)Nc1ccc(Br)cc1	38178669	JJBRGBJBILOPJX-CAOOACKPSA-N	407.180	2.152	50	50	HEGA	
C#CCOc1ccccc1/C=N/NC(=O)C(=O)Nc1nnc(-c2ccccc2)s1	5612402	QGBARKIWPWXDSQ-FYJGNVAPSA-N	405.439	2.306	50	50	HEGA	
COc1ccc(/C=N/NC(=O)c2nc3cc(C)c(NC(C)=O)cn3c2[N+](=O)[O-])cc1	43761219	PXGDPJUVLBIEBE-AWQFTUOYSA-N	410.390	2.282	50	50	HEGA	
COc1nn([C@@H](C)C(=O)N/N=C/c2ccc(Br)s2)cc1[N+](=O)[O-]	2759935	VTEMGMIFBGHAOK-ZKHZFVRRSA-N	402.230	2.335	50	50	HEGA	
COC(=O)[C@@](O)([C@@H](Cl)C(=O)Nc1ccccc1Br)C(F)(F)F	2769981	BEIOPRWSMKHEKD-KWQFWETISA-N	404.566	2.461	50	50	HEGA	
CCn1nc(C(=O)NNC(=O)N[C@@H]2[C@H]3CCc4ccccc4[C@@H]32)c2ccccc2c1=O	772628938	KQMKEQSRMOKFFI-GBESFXJTSA-N	417.469	2.089	50	50	HEGA	
COc1ccc(C(=O)N[C@H](C(=O)NCCSSCCC(=O)O)C(C)C)cc1	1875388924	VTHRZJBABRVZNR-INIZCTEOSA-N	414.549	2.422	50	50	HEGA	
CCn1nc(C(=O)NNC(=O)N[C@@H]2[C@H]3CCc4ccccc4[C@H]32)c2ccccc2c1=O	772628941	KQMKEQSRMOKFFI-IPMKNSEASA-N	417.469	2.089	50	50	HEGA	
CN1C[C@H](C(=O)N[C@H](CNC(=O)CCl)c2ccc3ccccc3c2)CCC1=O	1875383636	BBYCXTVKCVSBMH-QZTJIDSGSA-N	401.894	2.221	50	50	HEGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)cc(OC)c1OC	4229637	KKMHLROOBVLVPC-LSHDLFTRSA-N	405.838	2.246	50	50	HEGA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Br)[C@H](Br)C(=O)O	4800055	HQRYTWOYFPVHKU-BDAKNGLRSA-N	410.018	2.453	50	50	HEGA	
O=C(CCC(=O)N/N=C/c1ccc([N+](=O)[O-])s1)N/N=C/c1ccc([N+](=O)[O-])s1	8768478	GDIAOVIZEQWUDX-BGPOSVGRSA-N	424.420	2.007	50	50	HEGA	
O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1ccncc1	1805276	ROGSFOAHEZEVPD-JLHYYAGUSA-N	418.525	2.196	50	50	HEGA	
CC1(C)CC(=O)C2=C(C1)N(c1nc[nH]n1)C(N)=C(C#N)[C@H]2c1ccc2c(c1)OCO2	2381733	KHHAYUUYUWBLML-QGZVFWFLSA-N	404.430	2.474	50	50	HEGA	
CC(C)=NNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	5899555	PVOZSQZNUSTTSK-UHFFFAOYSA-N	402.314	2.362	50	50	HEGA	
CN1CC=C2C(C#N)=C(NC(=O)CCl)C(C#N)(C#N)[C@@H](c3ccc(O)cc3)[C@@H]2C1	33874741	NWLMFWQNJUWNEO-MJGOQNOKSA-N	407.861	2.144	50	50	HEGA	
CCOC(=O)CC1=C(C(=O)OCC)[C@H](c2cccc([N+](=O)[O-])c2)C(C#N)=C(N)O1	2811522	LUGFWTGGWPUEGX-MRXNPFEDSA-N	401.375	2.173	50	50	HEGA	
O=C(NN[C@@H]1CC(=O)N(c2ccccc2F)C1=O)c1ccccc1Br	1050951	XAJBNTGJLMBWNV-CYBMUJFWSA-N	406.211	2.155	50	50	HEGA	
CCOC(=O)[C@@]1(C(F)(F)F)C(C#N)=C(N)Nc2cc(-c3ccc(OC)cc3)nn21	4686691	BCVPXYVAUKNFRC-QGZVFWFLSA-N	407.352	2.499	50	50	HEGA	
COc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)ccc1OCC(N)=O	662925	YNPRLUSLUZIMRK-UFFVCSGVSA-N	420.263	2.015	50	50	HEGA	
CCn1nc(C(=O)NNC(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)c2ccccc2c1=O	772628937	KQMKEQSRMOKFFI-CEXWTWQISA-N	417.469	2.089	50	50	HEGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2coc3ccccc3c2=O)cc1	2553080	COKHXENHAOFAAW-WYMPLXKRSA-N	407.426	2.462	50	50	HEGA	
OB(O)c1ccc(/C(=C(\c2ccccc2)c2ccc(B(O)O)cc2)c2ccccc2)cc1	202231896	CFKHFTZRFSABDV-OCEACIFDSA-N	420.082	2.054	50	50	HEGA	
CC(=O)NCSC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1	71788040	YMMVJNPHWLDKCQ-AWEZNQCLSA-N	413.452	2.220	50	50	HEGA	
O=C(Nc1cnccn1)c1c2n(c3ccccc3c1=O)C[C@@H](CBr)O2	299738227	KYGCOSJQERKSKY-SNVBAGLBSA-N	401.220	2.200	50	50	HEGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1c(O)c2ccccc2n(C)c1=O	299738271	PRNHBMXJVLZUED-SSDVNMTOSA-N	411.414	2.034	50	50	HEGA	
Cc1cc2c(c(=O)o1)[C@@]1(C(=O)Nc3ccc(Br)cc31)C(C#N)=C(N)O2	705593	OIXYNYOUOCNSKV-KRWDZBQOSA-N	400.188	2.035	50	50	HEGA	
N#C/C(=C\c1c[nH]nc1-c1ccc(F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	17088827	FGVFHMVWFLCHKM-UKTHLTGXSA-N	411.418	2.409	50	50	HEGA	
COc1cccc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)c1OC	43761036	HJCMXZOFINZYEH-UFFVCSGVSA-N	420.263	2.346	50	50	HEGA	
Cc1ccc2c(c1)CC[C@@H](C(=O)N1C[C@H](CNC(=O)CCl)C3(CCOCC3)C1)O2	1875386725	XJGRYSMUKAZPKM-HKUYNNGSSA-N	420.937	2.299	50	50	HEGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CNC(=O)c1cccc(Cl)c1	4209278	HQJABSBTLCQAEP-LSHDLFTRSA-N	405.838	2.246	50	50	HEGA	
COc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccccc2)cc1	2900072	OUFLXXCFXSGYPI-HZHRSRAPSA-N	424.482	2.436	50	50	HEGA	
O=C(CSc1nnnn1-c1ccccc1)NNC(=O)c1csc2c1CCCC2	4811213	IHXWBMIMCLCEKD-UHFFFAOYSA-N	414.516	2.156	50	50	HEGA	
O=C(NNC(=S)Nc1ccn(Cc2ccccc2F)n1)c1ccnn1C(F)F	2803153	KCWUFGBUCULONA-UHFFFAOYSA-N	409.397	2.294	50	50	HEGA	
COc1ccc(OCC(=O)N/N=C2\C(=O)N(C)c3ccc(Br)cc32)cc1	2675283	JXPUNRSMMCNNOV-FXBPSFAMSA-N	418.247	2.333	50	50	HEGA	
C#CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1	2544348	JGQIMBSSSSQRNR-WSDLNYQXSA-N	414.259	2.341	50	50	HEGA	
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)[C@@H]1c1cccnc1	6659206	QUFJVBPRJULDME-INIZCTEOSA-N	408.389	2.118	50	50	HEGA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Br)[C@@H](Br)C(=O)O	4800059	HQRYTWOYFPVHKU-RKDXNWHRSA-N	410.018	2.453	50	50	HEGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1nccs1	238997463	AHPXHHAPHJBUJZ-NZJLWHDDSA-N	406.099	2.425	50	50	HEGA	
O=C(NNC(=S)NC(=O)C1c2ccccc2Oc2ccccc21)c1cnccn1	2211086	XPUWCGVMRXZJQQ-UHFFFAOYSA-N	405.439	2.050	50	50	HEGA	
COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)c1cccc(OC)c1OC	16346026	KSKQNCYJPSMOTF-UHFFFAOYSA-N	406.420	2.252	50	50	HEGA	
CCC(=O)N1CCCC[C@H]1C(=O)N[C@H]1C[C@@](CNC(=O)CCl)(c2ccccc2)C1	1875383328	OZFMRQXKSIAYDG-NPPFBWRTSA-N	419.953	2.349	50	50	HEGA	
CN1C[C@H](C(=O)N[C@@H](CNC(=O)CCl)c2ccc3ccccc3c2)CCC1=O	1875383635	BBYCXTVKCVSBMH-MSOLQXFVSA-N	401.894	2.221	50	50	HEGA	
COc1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1	2853272	VPZGAYZMAXLFEE-UHFFFAOYSA-N	400.254	2.473	50	50	HEGA	
CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1	1079268	OOVBPWUKROOIPT-UHFFFAOYSA-N	400.391	2.029	50	50	HEGA	
Cn1nnnc1SCc1csc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1	4594301	MUZZSWQDCOQFEZ-CQSZACIVSA-N	400.489	2.379	50	50	HEGA	
COC(=O)CN1C(=O)/C(=N\NC(=O)CCCNc2ccc(C)cc2)c2ccccc21	6267039	DUGUNQNVOQOKBC-DAFNUICNSA-N	408.458	2.227	50	50	HEGA	
Cc1cc(I)ccc1NCC(=O)N/N=C/c1cn(C)nc1C	1070023	LCZSLBVISSPPGO-CNHKJKLMSA-N	411.247	2.204	50	50	HEGA	
CCCCCC(=O)NNC(=S)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC	17090054	ZAFYIKPVIJPPMD-UHFFFAOYSA-N	414.553	2.443	50	50	HEGA	
COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1CN1CCOCC1	19789900	HEXZSOGGYGDCKB-UHFFFAOYSA-N	414.531	2.088	50	50	HEGA	
O=C(NNC(=O)c1ccccc1C(=O)O)c1cccc(I)c1	919164	BUTQKKHIENWCIK-UHFFFAOYSA-N	410.167	2.064	50	50	HEGA	
Cc1cccc(NC(=O)C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)c1	1883011	AKVAVNVPYFHBOG-UHFFFAOYSA-N	401.220	2.169	50	50	HEGA	
O=C(NNC(=O)c1c(O)[nH]c2ccccc2c1=O)c1ccccc1Br	17042703	MYZKXPIUBRNDIT-UHFFFAOYSA-N	402.204	2.071	50	50	HEGA	
Cc1ccc2c(c1)CC[C@@H](C(=O)N1C[C@@H](CNC(=O)CCl)C3(CCOCC3)C1)O2	1875386727	XJGRYSMUKAZPKM-MJGOQNOKSA-N	420.937	2.299	50	50	HEGA	
O=C(N/N=C/c1ccc(O)c(I)c1)[C@@H]1COc2ccccc2O1	1226603	JLLGVDMVAVDZGS-AOVQIXHVSA-N	424.194	2.287	50	50	HEGA	
Cc1ccc(C)c(N(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])S(C)(=O)=O)c1	2957938	IZTOSWYXJRKLFU-YBFXNURJSA-N	404.448	2.128	50	50	HEGA	
Cc1nn(C)cc1NC(=S)NNC(=O)c1cccc(COCC(F)(F)F)c1	2799351	ANFRZZHRYHPZFH-UHFFFAOYSA-N	401.414	2.439	50	50	HEGA	
Cn1c(=O)[nH]c(=O)c2c1nc(SCCBr)n2CCc1ccccc1	5313217	XDBCPPQSAYOCCW-UHFFFAOYSA-N	409.309	2.153	50	50	HEGA	
COC(=O)N(C)NC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1cccnc1	804124335	PWSJJUZHDRUGNY-UHFFFAOYSA-N	417.429	2.280	50	50	HEGA	
O=C(CCl)NCCN(Cc1cccc(Cl)c1)C(=O)C1Cc2nccnc2C1	1875386119	JFXPIIMVAXKAMW-UHFFFAOYSA-N	407.301	2.229	50	50	HEGA	
O=C(NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(Br)cc1	1072159	PWAFCSJFUPMBPD-OAHLLOKOSA-N	416.275	2.259	50	50	HEGA	
Cc1cccn2c(=O)c(/C=N/NC(=O)c3ccccc3O)c(N3CCCCC3)nc12	1213441	MALAHXXUFIPDJW-OEAKJJBVSA-N	405.458	2.463	50	50	HEGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)Nc1ccc(Br)cc12	705585	OANSWHVRYYAQSE-QGZVFWFLSA-N	404.220	2.200	50	50	HEGA	
COc1ccc(/C=N/NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1	5009846	YVTVTYZNFPQPOH-ZXOFLVKFSA-N	405.476	2.009	50	50	HEGA	
COc1cc(/C=N/NC(=O)CNC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1O	25691746	NWFUPZGSQSCKIC-DNTJNYDQSA-N	421.797	2.234	50	50	HEGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)Nc1cc(Br)ccc12	687137	CAKKZYSHMFJPKE-QGZVFWFLSA-N	404.220	2.200	50	50	HEGA	
CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(Cl)cc1C	340847642	MVLPUUWPKBSBEG-FSEGOYHTSA-N	419.890	2.178	50	50	HEGA	
O=C(NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc(Br)c1	2860071	UHMUPNBJILJLJY-UHFFFAOYSA-N	409.152	2.340	50	50	HEGA	
COc1ccc(/C(C)=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1OC	33692313	QQNOHBDSBJMZHU-HKOYGPOVSA-N	410.518	2.362	50	50	HEGA	
CC(C)(C)OC(=O)NC[C@]1(C(=O)NCCSSCCC(=O)O)CCCO1	1875388590	HWMBTZWQDOQYJV-INIZCTEOSA-N	408.542	2.033	50	50	HEGA	
COc1ccc(-c2n[nH]cc2/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	17093534	SVKRTUWDTMKFEU-GXDHUFHOSA-N	423.454	2.278	50	50	HEGA	
O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1ccc(C(=O)O)cc1	19834398	FDKLRCPXVLSRJE-YDZHTSKRSA-N	414.893	2.306	50	50	HEGA	
C#CCN1C(=O)[C@@]2(C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c2ccccc21	4742332	BUBNNFIPHLZWCN-XMMPIXPASA-N	415.497	2.033	50	50	HEGA	
O=C(NNC(=S)NCc1ccco1)c1ccccc1I	2853190	LEXFDFAERHNURV-UHFFFAOYSA-N	401.229	2.193	50	50	HEGA	
Cc1cc(OCC(=O)N2CCC(CNC(=O)CCl)(c3ccccc3)CC2)no1	1875386582	UONFRSWHZNCHTR-UHFFFAOYSA-N	405.882	2.277	50	50	HEGA	
O=C(N/N=C/c1ccc(O)c(I)c1)[C@H]1COc2ccccc2O1	1226605	JLLGVDMVAVDZGS-RIEVCORGSA-N	424.194	2.287	50	50	HEGA	
CN1C[C@@H](C(=O)N[C@@H](CNC(=O)CCl)c2ccc3ccccc3c2)CCC1=O	1875383637	BBYCXTVKCVSBMH-ROUUACIJSA-N	401.894	2.221	50	50	HEGA	
CN1CCCC[C@H](C(=O)N(CCNC(=O)CCl)Cc2cccc(Cl)c2)C1=O	1875386242	LRRMWXITNOOKAF-INIZCTEOSA-N	414.333	2.282	50	50	HEGA	
CCOC(=O)COc1ccc(/C=N/NC(=O)COc2ccccc2OC)cc1OC	5015269	FCIDRCIYMJYLQJ-WSDLNYQXSA-N	416.430	2.175	50	50	HEGA	
COc1ccc2cccc(CC(=O)N3CCO[C@H]([C@@H](C)NC(=O)CCl)C3)c2c1	1875386042	HTXMZZSGJONGKZ-KUHUBIRLSA-N	404.894	2.362	50	50	HEGA	
O=C(NCc1cccnc1)[C@H]1C[C@@H](Br)[C@@H](Br)C[C@H]1C(=O)O	239433621	YEIZWXHGDGESIO-QCNOEVLYSA-N	420.101	2.336	50	50	HEGA	
CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)cc1C	2082931212	MVLPUUWPKBSBEG-AWEZNQCLSA-N	419.890	2.178	50	50	HEGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3nc(SC)nc(N)c32)c(OC)c1OC	4594185	JDMGWYNZBWGHIW-NSHDSACASA-N	401.448	2.025	50	50	HEGA	
CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccccc2Br)cc1	1220212	BFJXXIMCOQCBLJ-UHFFFAOYSA-N	412.265	2.031	50	50	HEGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)c2ccc(Cl)cc2O)c2ccccc21	6871919	JCYHZEDZRFQHKX-FXBPSFAMSA-N	401.806	2.089	50	50	HEGA	
Cn1cc([C@@H]2CN(C(=O)Cc3cccc4ccccc34)C[C@H]2NC(=O)CCl)cn1	1875383586	ZYLPWLIMGRJXKC-VQTJNVASSA-N	410.905	2.465	50	50	HEGA	
CCCCCCCCn1c(SC[C@@H](O)CCl)nc2c1c(=O)[nH]c(=O)n2C	8397395	BOFHJQYMDJSEJW-LBPRGKRZSA-N	402.948	2.476	50	50	HEGA	
O=S(=O)(CBr)N1CC[C@H](Br)[C@@H](Br)CC1	101083748	BLDAAJWIPFGGPA-BQBZGAKWSA-N	413.957	2.291	50	50	HEGA	
CN1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)CC1	55439895	OGMOVDIPQYIKTR-UHFFFAOYSA-N	400.504	2.080	50	50	HEGA	
O=C(Nc1cnccn1)c1c2n(c3ccccc3c1=O)C[C@H](CBr)O2	299738226	KYGCOSJQERKSKY-JTQLQIEISA-N	401.220	2.200	50	50	HEGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2)cc(OC)c1OC	3192640	BFABOOKLSIRXQZ-LSHDLFTRSA-N	405.838	2.246	50	50	HEGA	
CCn1ncc(NC(=S)NNC(=O)c2c(Cl)c(C(F)(F)F)nn2C)c1C	2802749	SVOJMTCGOBRDQF-UHFFFAOYSA-N	409.825	2.249	50	50	HEGA	
CN1CCN(C(=O)Nc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)cc2)CC1	4765529	FOLXVAXVSHMIKZ-KGENOOAVSA-N	410.434	2.138	50	50	HEGA	
COc1c(/C=N/NC(=O)Cc2nc3cc(C)c(C)cc3[nH]c2=O)cccc1[N+](=O)[O-]	1228060	WLDQWICGLOKVLK-UFFVCSGVSA-N	409.402	2.150	50	50	HEGA	
C=CC(=O)N1CCC(C(=O)NNC(=S)Nc2cccc(Br)c2)CC1	2325786923	CKOUICQBJLYIAW-UHFFFAOYSA-N	411.325	2.191	50	50	HEGA	
O=C(CN1CCN2CCC[C@H]2C1)N/N=C\c1ccc(COc2ccc(F)cc2)o1	252431039	ZICLLHXCYXLWLQ-QWUOEIFBSA-N	400.454	2.228	50	50	HEGA	
O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1	1197287	UIZNWRIPGGLAFS-WSDLNYQXSA-N	416.397	2.449	50	50	HEGA	
COc1ccc(OC)c(NC(=S)NNC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)c1	2851403	LULINXJBMJNVOI-LLVKDONJSA-N	420.447	2.397	50	50	HEGA	
COC(=O)c1ccc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	4210071	APVGGZCHAGMROE-SSDVNMTOSA-N	410.455	2.374	50	50	HEGA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cc(Br)cs2)C1	13321189	ABKFODGVFQJOJS-MIJYTDESSA-N	408.343	2.022	50	50	HEGA	
CCOc1ccc(/C=N\NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1OCC	32125608	XSVIJTRKKBDOJG-UUYOSTAYSA-N	412.425	2.427	50	50	HEGA	
Cc1cc(C)nc(SCC(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)n1	1061628	DMXLWVLYFZXHJC-UHFFFAOYSA-N	420.292	2.421	50	50	HEGA	
Cc1ccc(OCC(=O)NNC(=S)NC(=O)C(C)(C)C)c(Br)c1	2886173	KXSANEXATXVKJR-UHFFFAOYSA-N	402.314	2.204	50	50	HEGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2c(O)ccc3ccccc23)cc1OC	2553579	BBIKKKZRAKKQGJ-WYMPLXKRSA-N	407.426	2.443	50	50	HEGA	
Cc1cc(C)nc(NNC(=O)C(=O)Nc2cccc(COC[C@@H]3CCCCO3)c2)n1	1875262286	WJSPBOMSNKEZTB-SFHVURJKSA-N	413.478	2.261	50	50	HEGA	
CC(C)(C)OC(=O)N(CC(=O)NCCSSCCC(=O)O)C[C@H]1CCCO1	1875388837	SCIQIJITPSCPBB-CYBMUJFWSA-N	422.569	2.375	50	50	HEGA	
C=CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)c2ccccc21	4728129	IGOKMHCQUIXSSG-XMMPIXPASA-N	410.433	2.443	50	50	HEGA	
O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1ccc(O)cc1O	19892823	JAGXXJVGGRWQEL-WSDLNYQXSA-N	402.882	2.019	50	50	HEGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(Br)c2)cc1OC	1877414	COVJIETYAZWWNY-UFFVCSGVSA-N	420.263	2.346	50	50	HEGA	
NNC(=O)N/N=C(/C[C@@]1(O)C(=O)Nc2ccccc21)c1ccc(Cl)cc1Cl	5739553	YWMQONLOSAFQIZ-PGECNJAHSA-N	408.245	2.100	50	50	HEGA	
COc1ccc(N([C@H](C)C(=O)N/N=C(\C)c2ccccc2O)S(C)(=O)=O)cc1	4491834	GOXKPYYBSGFZEO-GNUZOCDUSA-N	405.476	2.096	50	50	HEGA	
COC(=O)c1ccc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)cc1	2571788	LVUJMJDYJRLDSJ-VXLYETTFSA-N	404.220	2.325	50	50	HEGA	
O=C(CCl)NCc1ccc(CNC(=O)[C@H]2CC(c3ccccc3)=NO2)c(F)c1	1875384748	WHAUFFMARFEHRS-GOSISDBHSA-N	403.841	2.490	50	50	HEGA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](Br)[C@@H](Br)C(=O)O	4800060	HQRYTWOYFPVHKU-DTWKUNHWSA-N	410.018	2.453	50	50	HEGA	
COc1ccc(C(=O)N[C@@H](C(=O)NCCSSCCC(=O)O)C(C)C)cc1	1875388925	VTHRZJBABRVZNR-MRXNPFEDSA-N	414.549	2.422	50	50	HEGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12	8439710	TWBOPQZIUPASEQ-GOSISDBHSA-N	406.383	2.371	50	50	HEGA	
CC(C)c1ccc([C@H](CNC(=O)[C@@H]2CCCc3ncnn32)NC(=O)CCl)cc1	1875385987	GQKZPOKFJLEIAU-IRXDYDNUSA-N	403.914	2.491	50	50	HEGA	
CN(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(CBr)c1	1772572542	HDVJMQPNMPPUEV-UHFFFAOYSA-N	404.135	2.131	50	50	HEGA	
O=C(NNC(=O)c1ccc(F)c(F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	16310633	FTAVOWZXGGNTDY-UHFFFAOYSA-N	423.441	2.214	50	50	HEGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=O)c1cc(Br)ccc1O	17730022	BFAHONXXDCRLHJ-UHFFFAOYSA-N	405.164	2.149	50	50	HEGA	
COC(=O)c1ccccc1NC(=O)[C@@H](Br)[C@H](Br)C(=O)O	1763991	NHMLJNAMQQASFJ-IUCAKERBSA-N	409.030	2.023	50	50	HEGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=O)c1ccc(O)c(Br)c1	4963064	NWHAEVSQCFUHLS-UHFFFAOYSA-N	405.164	2.149	50	50	HEGA	
Cc1cc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)no1	239310140	IFPRZDPGAPGJEI-AUYZFIFFSA-N	404.058	2.265	50	50	HEGA	
CCOC(=O)c1ccc(NC(=O)[C@@H](Br)[C@@H](Br)C(=O)O)cc1	1726721	KWXUYKMPXCJWJY-VHSXEESVSA-N	423.057	2.413	50	50	HEGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccccc1	2553682	KKWMQYSUTUOHPN-VXLYETTFSA-N	407.211	2.171	50	50	HEGA	
CC[C@@](O)(C(=O)NNC(=O)c1cc(Br)c[nH]1)c1cccc(Cl)c1	225724530	NIYJCUZDQKKFQC-HNNXBMFYSA-N	400.660	2.489	50	50	HEGA	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2c[nH]c3ccccc23)c1-c1ccccc1	1879848	MVUJYXRXHSMRFM-FOKLQQMPSA-N	413.401	2.145	50	50	HEGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12	8439708	TWBOPQZIUPASEQ-SFHVURJKSA-N	406.383	2.371	50	50	HEGA	
Cc1ccc2c(c1)CC[C@H](C(=O)N1C[C@H](CNC(=O)CCl)C3(CCOCC3)C1)O2	1875386728	XJGRYSMUKAZPKM-PKOBYXMFSA-N	420.937	2.299	50	50	HEGA	
O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)[C@@H]1COc2ccccc2O1	13142007	GEKHJZLZRXZYCG-AWEZNQCLSA-N	402.204	2.062	50	50	HEGA	
COC(=O)[C@@](O)([C@H](Cl)C(=O)Nc1ccccc1Br)C(F)(F)F	2769979	BEIOPRWSMKHEKD-KCJUWKMLSA-N	404.566	2.461	50	50	HEGA	
CN1CCC(=NNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1	55444017	BGWLKJPVEHLSBD-UHFFFAOYSA-N	414.531	2.464	50	50	HEGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2[C@@]12C(=O)Nc1ccccc12	4494693	JJZHKMUSFGANEU-FQEVSTJZSA-N	400.354	2.309	50	50	HEGA	
CCOC(=O)[C@]1(C(F)(F)F)C(C#N)=C(N)Nc2cc(-c3ccc(OC)cc3)nn21	4686688	BCVPXYVAUKNFRC-KRWDZBQOSA-N	407.352	2.499	50	50	HEGA	
NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1	3084294	KIVQPDPRDVIJDJ-MRXNPFEDSA-N	401.375	2.061	50	50	HEGA	
O=C(NNC(=S)NC[C@H]1CCCO1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1	20613904	SJHGGLSFICOWNM-CQSZACIVSA-N	420.447	2.055	50	50	HEGA	
C/C(=N\NC(=O)COc1ccc(Br)cc1)c1ccc(-n2cnnn2)cc1	25762488	ACPJPVOTQCZUJP-UDWIEESQSA-N	415.251	2.344	50	50	HEGA	
COC(=O)c1c(NC(=S)NNC(=O)COc2ccccc2)sc2c1CCC2	6735068	LQCBLGGOIALIEO-UHFFFAOYSA-N	405.501	2.420	50	50	HEGA	
CN(C)c1ccc(/C=N/NC(=O)[C@H]2C[C@@H]2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1	721765	BFFLMQVGWQTMLW-VGEFGOTKSA-N	420.517	2.055	50	50	HEGA	
COc1ccc(/C=N/NC(=O)c2cccc(C)c2O)cc1Cn1cnc([N+](=O)[O-])n1	25581749	QCJQUKBJSVYIBH-ZVBGSRNCSA-N	410.390	2.021	50	50	HEGA	
COc1ccc(N2C(=O)[C@@H]3SC(N)=C(C#N)[C@@H](c4ccco4)[C@@H]3C2=O)cc1OC	137560502	QXHKDYDDTWKKLA-YESZJQIVSA-N	411.439	2.379	50	50	HEGA	
C=CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)c2ccccc21	4728130	IGOKMHCQUIXSSG-DEOSSOPVSA-N	410.433	2.443	50	50	HEGA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](Br)[C@H](Br)C(=O)O	4800057	HQRYTWOYFPVHKU-IUCAKERBSA-N	410.018	2.453	50	50	HEGA	
CC(=O)N1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(F)cc4)c32)c2ccccc21	718584	WKESMNZESXNNKQ-QFIPXVFZSA-N	415.384	2.481	50	50	HEGA	
COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)Nc2ccc(F)cc21	1190878	AVYWJQBAKWDORD-UHFFFAOYSA-N	422.210	2.448	50	50	HEGA	
COc1cc(C(=O)N/N=C(/C)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)ccc1O	25781832	OAWXQSQEJVCWPA-JAIQZWGSSA-N	410.390	2.352	50	50	HEGA	
CN1C(=O)[C@@]2(C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)OC3)c2ccccc21	4624391	ZRNQBXNLFMTMCV-JOCHJYFZSA-N	402.385	2.065	50	50	HEGA	
C=CCN1C(=O)[C@@]2(C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)OC3)c2ccccc21	4624517	STXRMRNURAYGIY-XMMPIXPASA-N	410.433	2.482	50	50	HEGA	
CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc(Cl)cc1C	340847641	MVLPUUWPKBSBEG-CIKBWMHTSA-N	419.890	2.178	50	50	HEGA	
C[C@@H](Cl)C(=O)N(C)Cc1cccc(Br)c1OCCS(C)(=O)=O	1875380784	ZOOUQAWHRXXVRL-SNVBAGLBSA-N	412.733	2.458	50	50	HEGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1	3061729	SGLDCCBMGYBGCA-CIAFOILYSA-N	401.419	2.200	50	50	HEGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cn1	2802633	SUCVMVGVCJNDBY-SSDVNMTOSA-N	412.837	2.327	50	50	HEGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2[C@]12C(=O)Nc1ccc(F)cc12	16115760	UETAPMMGUHPEIM-HXUWFJFHSA-N	418.344	2.448	50	50	HEGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	36370620	IZCFLUMWIPPRSN-WSDLNYQXSA-N	414.418	2.359	50	50	HEGA	
O=C(NCc1ccc2c(c1)CCS2(=O)=O)NNC(=O)c1cccc2ccccc12	757750995	KPBDKBAXYLGNDL-UHFFFAOYSA-N	409.467	2.314	50	50	HEGA	
O=C(NNC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1)[C@@H]1Cc2ccccc2O1	748276429	LOKSRKKWSLWSAY-FQEVSTJZSA-N	408.454	2.421	50	50	HEGA	
COc1ccccc1OCC(=O)N/N=C1\C(=O)N(C)c2ccc(Br)cc21	1234371	MVIHTXPVIAYOBR-FXBPSFAMSA-N	418.247	2.333	50	50	HEGA	
O=C(N/N=C/c1ccc2c(c1)OCCO2)C(=O)Nc1nnc(-c2ccccc2)s1	4229896	RPWLRMCABPCEMY-RGVLZGJSSA-N	409.427	2.065	50	50	HEGA	
NNC(=O)N/N=C(/C[C@]1(O)C(=O)Nc2ccccc21)c1ccc(Cl)cc1Cl	5739451	YWMQONLOSAFQIZ-NQRZERFFSA-N	408.245	2.100	50	50	HEGA	
COc1cccc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)c1O	2553069	ZIALZXIHLKYYON-AWQFTUOYSA-N	406.236	2.043	50	50	HEGA	
C[C@@H](NC(=O)NNc1ccc(-n2ccnc2)nn1)c1nc(COc2ccccc2)no1	1875257288	BWMWVRAUYAQBMX-CYBMUJFWSA-N	421.421	2.012	50	50	HEGA	
Cc1cc(C(=O)NCc2ccc(CNC(=O)CCl)cc2F)n2nc(C)cc2n1	1875384946	YXMJKVCLIHQMIS-UHFFFAOYSA-N	403.845	2.270	50	50	HEGA	
COc1cc(Br)cc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)c1O	880812	YQXRWNFXQKKGOT-ODGHKMFZSA-N	407.220	2.453	50	50	HEGA	
Cc1cc(C(F)(F)F)nn1CCC(=O)N/N=C/c1c(Br)cnn1C	2784755	IXMPPLMIMKSZAX-CNHKJKLMSA-N	407.194	2.247	50	50	HEGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(F)c(Cl)c1	2082931238	ATYALWXLPIJGHT-LBPRGKRZSA-N	423.853	2.171	50	50	HEGA	
CCOC(=O)CSC1=C(C#N)[C@@H](c2ccccc2Cl)[C@H](C(=O)OC)C(=O)N1	841794	AANFFBFJGDXJBT-CABCVRRESA-N	408.863	2.374	50	50	HEGA	
Nc1nnnn1CC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12	2905614	PQQQOMIYYUOAPW-LSFURLLWSA-N	408.853	2.062	50	50	HEGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCCO3)sc2c1CCCC2	4210951	YLFBZLLJHGXJOG-SSDVNMTOSA-N	410.455	2.359	50	50	HEGA	
COc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc(Br)c1OC	4118843	CXNUJQORBQTHPV-VZUCSPMQSA-N	418.251	2.173	50	50	HEGA	
COc1ccc2cccc(CC(=O)N3CCO[C@@H]([C@H](C)NC(=O)CCl)C3)c2c1	1875386041	HTXMZZSGJONGKZ-IFXJQAMLSA-N	404.894	2.362	50	50	HEGA	
CC(C)(C)n1ncc2c(O)nc(NNC(=O)c3cc4c(nc3O)CCCCC4)nc21	770968645	NVERIXOYOWAXFV-UHFFFAOYSA-N	411.466	2.413	50	50	HEGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cnccn3)cc2)cc1OC	731212	CHNOSMJLEGTHQY-WYMPLXKRSA-N	406.398	2.477	50	50	HEGA	
CC(C)c1ccc([C@H](CNC(=O)[C@H]2CCCc3ncnn32)NC(=O)CCl)cc1	1875385985	GQKZPOKFJLEIAU-DLBZAZTESA-N	403.914	2.491	50	50	HEGA	
CCOc1ccccc1NC(=O)NCC(=O)N/N=C/c1ccc(OC)c(OC)c1	2172433	ALBNYLKLFQSFFL-WSDLNYQXSA-N	400.435	2.374	50	50	HEGA	
CCOc1ccc(/C=N/NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1	5010224	OCBZMWUTZFJSAR-HBBMIWKISA-N	419.503	2.399	50	50	HEGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc2c(c1)OCO2	1952861	XYMUIWXSRDNWQE-DNTJNYDQSA-N	404.220	2.058	50	50	HEGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2Br)cc1OC	4287617	WZMZCKGDFVWUDQ-UFFVCSGVSA-N	420.263	2.346	50	50	HEGA	
COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)N(C)c2ccccc21	96429962	IWRSCDVVYCWPBA-FXBPSFAMSA-N	418.247	2.333	50	50	HEGA	
O=C(NNC(=S)NC(=O)c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1	2851305	BTWXMTIOVUSYKZ-UHFFFAOYSA-N	408.439	2.481	50	50	HEGA	
CCC(C(=O)N/N=C/c1ccc(N(C)C)cc1)C(=O)N/N=C/c1ccc(N(C)C)cc1	39959605	ARRKORKYNXEQHN-FEZYOMQXSA-N	422.533	2.445	50	50	HEGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)Nc1cc(Br)ccc12	687138	CAKKZYSHMFJPKE-KRWDZBQOSA-N	404.220	2.200	50	50	HEGA	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)CCc2ccccc2O)CC1	4182025	LYSAVHMHJSGDGL-PXLXIMEGSA-N	411.462	2.135	50	50	HEGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2[C@]12C(=O)Nc1ccccc12	4494692	JJZHKMUSFGANEU-HXUWFJFHSA-N	400.354	2.309	50	50	HEGA	
O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1	22033688	CTMAFMBECMFINU-WSDLNYQXSA-N	416.397	2.449	50	50	HEGA	
COc1ccc2cccc(CC(=O)N3CCO[C@@H]([C@@H](C)NC(=O)CCl)C3)c2c1	1875386040	HTXMZZSGJONGKZ-AUUYWEPGSA-N	404.894	2.362	50	50	HEGA	
O=C(CO/N=C/c1ccccc1)N/N=C1\C(=O)Nc2ccc(Br)cc21	7017174	ZASLLWZVOQQXMG-DJKKODMXSA-N	401.220	2.272	50	50	HEGA	
CC(C)(C)OC(=O)N1CC([C@@H]2C[C@H]2C(=O)NCCSSCCC(=O)O)C1	1875388482	CLUYBSREFBEJFY-QWHCGFSZSA-N	404.554	2.462	50	50	HEGA	
CCOC(=O)NNC(=O)[C@H]1CCCN1Cc1cc(Br)ccc1OC	225845872	LUSCULXVJCSHMC-CYBMUJFWSA-N	400.273	2.199	50	50	HEGA	
Cc1cc2c(c(=O)n1Cc1cccnc1)[C@H](c1ccc(O)c(O)c1)C(C#N)=C(N)O2	1471265	ZOEYIGPDBOZIOM-LJQANCHMSA-N	402.410	2.229	50	50	HEGA	
COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)Nc2ccccc21	5093930	VQXYUDMZBKGTDF-UHFFFAOYSA-N	404.220	2.309	50	50	HEGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NC(=O)[C@@H]1COc2cc3ccccc3cc2O1	16677636	LMRIMKJLRUTAEE-SFHVURJKSA-N	418.365	2.360	50	50	HEGA	
O=C(CCl)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)c2cnnn2-c2ccccc2)C1	1875383087	GHFUIEMAAYLSKL-LMTLIKQPSA-N	423.904	2.453	50	50	HEGA	
O=C(NN=c1ccc2nncn2[nH]1)c1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1	1875264709	NWMZQDXVMRMQFB-UHFFFAOYSA-N	416.376	2.159	50	50	HEGA	
CN(C)NC(=O)Nc1cccc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)c1	252487825	IBYBCMRLGWGEKA-UHFFFAOYSA-N	417.491	2.315	50	50	HEGA	
Cc1ccc(F)c(OCC(=O)N2C[C@H](CNC(=O)CCl)C3(CCOCC3)C2)c1	1875386589	UUUJHXFOXQTJLW-HNNXBMFYSA-N	412.889	2.123	50	50	HEGA	
CCOc1ccc(/C=N/NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1	2907563	OCBZMWUTZFJSAR-HFITWMCCSA-N	419.503	2.399	50	50	HEGA	
CC(C)CNS(=O)(=O)c1ccc(C(=O)NCCSSCCC(=O)O)cc1	1875388494	DBTIRUFQBXGGAG-UHFFFAOYSA-N	420.578	2.207	50	50	HEGA	
CCOC(=O)c1ccc(NC(=O)[C@H](Br)[C@H](Br)C(=O)O)cc1	1726718	KWXUYKMPXCJWJY-ZJUUUORDSA-N	423.057	2.413	50	50	HEGA	
CCn1ncc(NC(=S)NNC(=O)c2ccc(Cn3nc(C)cc3C)o2)c1C	2802718	RUBUAMUFJWCKEU-UHFFFAOYSA-N	401.496	2.297	50	50	HEGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccoc2C)sc(C(=O)N(C)C)c1C	17093961	ADZUECDGZLUPQO-UHFFFAOYSA-N	424.504	2.078	50	50	HEGA	
COc1ccc(OCc2ccc(C(=O)NNC(=S)NC[C@@H]3CCCO3)o2)cc1	6490680	CYZDOSCIEHHMMW-HNNXBMFYSA-N	405.476	2.155	50	50	HEGA	
O=C(NCCCc1nc2ccc(Cl)cc2[nH]1)NNc1ccc(-n2cccn2)nn1	1875353391	RDVQSUJJAHRDFO-UHFFFAOYSA-N	411.857	2.451	50	50	HEGA	
O=C(NNC(=O)c1c(O)[nH]c2ccccc2c1=O)c1ccc(Br)cc1	17029096	UNWLQFWOAWJOKZ-UHFFFAOYSA-N	402.204	2.071	50	50	HEGA	
CCC(=O)N1CCCC[C@@H]1C(=O)N[C@H]1C[C@@](CNC(=O)CCl)(c2ccccc2)C1	1875383327	OZFMRQXKSIAYDG-HMFYCAOWSA-N	419.953	2.349	50	50	HEGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Cl)cc(OC)c1OC	6288993	FWFFPQQVDTUYPW-LSHDLFTRSA-N	405.838	2.246	50	50	HEGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)cc1OC	5676080	COZIMJYIMNHIFZ-RGVLZGJSSA-N	411.443	2.311	50	50	HEGA	
COC(=O)[C@](O)([C@H](Cl)C(=O)Nc1ccccc1Br)C(F)(F)F	2769980	BEIOPRWSMKHEKD-LDYMZIIASA-N	404.566	2.461	50	50	HEGA	
CN1CC=C2C(C#N)=C(NC(=O)CCl)C(C#N)(C#N)[C@@H](c3ccc(O)cc3)[C@H]2C1	33874743	NWLMFWQNJUWNEO-HKUYNNGSSA-N	407.861	2.144	50	50	HEGA	
CCOc1cc(C(=O)NNC(=O)c2cc(C)nc(NC)n2)cc(OCC)c1OCC	225501399	ZESKXPLRGUBNLQ-UHFFFAOYSA-N	417.466	2.098	50	50	HEGA	
CC(C)(C)OC(=O)NC[C@@]1(C(=O)NCCSSCCC(=O)O)CCCO1	1875388591	HWMBTZWQDOQYJV-MRXNPFEDSA-N	408.542	2.033	50	50	HEGA	
Cc1cccn2c(=O)c(C=NNC(=O)c3ccccc3O)c(N3CCCCC3)nc12	254749095	MALAHXXUFIPDJW-UHFFFAOYSA-N	405.458	2.463	50	50	HEGA	
O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC[C@@H]1CCCO1	17093283	VLGYPAKEGQZYDW-JTQLQIEISA-N	422.732	2.156	50	50	HEGA	
CCCn1c(=O)c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c(O)c2ccccc21	100505091	HDATXLNAYBLDKY-UHFFFAOYSA-N	410.386	2.100	50	50	HEGA	
O=C(NNc1ccc(-n2ccnc2)nn1)C1CCN(c2nc3ccccc3o2)CC1	788177610	HOKKFFMKFOEHMY-UHFFFAOYSA-N	404.434	2.163	50	50	HEGA	
Cc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)cc1	4326867	JEDWGVVLTZLGQT-KEBDBYFISA-N	421.238	2.480	50	50	HEGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1coc2ccc(Cl)cc2c1=O	2532126	UGZSHLIPVRQPBL-LIMNOBDPSA-N	401.781	2.466	50	50	HEGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2cc3ccccc3[nH]c2=O)sc2c1CCCC2	4229125	ZZWNOHRSKPLUKC-FOKLQQMPSA-N	419.466	2.429	50	50	HEGA	
CC(C)(C)OC(=O)N(CC(=O)NCCSSCCC(=O)O)C[C@@H]1CCCO1	1875388838	SCIQIJITPSCPBB-ZDUSSCGKSA-N	422.569	2.375	50	50	HEGA	
C[C@H](NC(=O)NNc1ccc(-n2ccnc2)nn1)c1nc(COc2ccccc2)no1	1875257289	BWMWVRAUYAQBMX-ZDUSSCGKSA-N	421.421	2.012	50	50	HEGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1O	2543960	OSWROGRGGMINAJ-RGVLZGJSSA-N	411.443	2.398	50	50	HEGA	
O=C(NCc1cccnc1)[C@H]1C[C@H](Br)[C@@H](Br)C[C@H]1C(=O)O	229011863	YEIZWXHGDGESIO-USZNOCQGSA-N	420.101	2.336	50	50	HEGA	
Nc1nnc(CC(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)s1	2901479	VXCSYLGPKHSHSH-KEBDBYFISA-N	412.431	2.300	50	50	HEGA	
CC(=O)N1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)c2ccccc21	4168836	YKWMODWLIGZGRH-FQEVSTJZSA-N	403.423	2.404	50	50	HEGA	
O=C(CCl)NCc1ccc(CNC(=O)Cc2cccc3c2OCCO3)c(F)c1	1875386673	WODMXHZXKKRHNY-UHFFFAOYSA-N	406.841	2.311	50	50	HEGA	
COC(=O)c1ccccc1NC(=O)NNC(=O)[C@@H](C)Oc1ccc(C)cc1[N+](=O)[O-]	16346642	DUVKXGYBZMUOFJ-GFCCVEGCSA-N	416.390	2.310	50	50	HEGA	
COC(=O)c1ccccc1NC(=O)[C@H](Br)[C@H](Br)C(=O)O	1763989	NHMLJNAMQQASFJ-BDAKNGLRSA-N	409.030	2.023	50	50	HEGA	
CCOC(=O)CN1C(=O)/C(=N/NC(=O)COc2ccccc2Cl)c2ccccc21	16677559	VNIOOZRLSKUTGD-FCDQGJHFSA-N	415.833	2.149	50	50	HEGA	
CCOC(=O)c1ccc(NC(=O)[C@H](Br)[C@@H](Br)C(=O)O)cc1	1726720	KWXUYKMPXCJWJY-NXEZZACHSA-N	423.057	2.413	50	50	HEGA	
COc1cc(/C=N/NC(=O)c2nn(C)c(C)c2Br)cc(OC)c1OC	669121	CFUTWRULHFBQIU-QGMBQPNBSA-N	411.256	2.281	50	50	HEGA	
O=C(CC(=O)NC1CCCCC1)N/N=C/c1cc2c(cc1Br)OCO2	1194283	QWHRBLGOGUJXOY-DJKKODMXSA-N	410.268	2.467	50	50	HEGA	
O=C(CBr)C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)CBr	6863347	CTIUCRGIPJWQHG-UHFFFAOYSA-N	407.018	2.291	50	50	HEGA	
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)[C@H]1c1cccnc1	6659207	QUFJVBPRJULDME-MRXNPFEDSA-N	408.389	2.118	50	50	HEGA	
COC(=O)CN1C(=O)/C(=N\NC(=O)c2cccc(Br)c2)c2ccccc21	2542374	JLOXNAQZRSANDG-SILNSSARSA-N	416.231	2.103	50	50	HEGA	
CCOC(=O)COc1ccc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc1OCC	4722991	LEELGVLTVYLHNZ-KGZWWPETSA-N	402.447	2.229	50	50	HEGA	
CCOC(=O)CC1=C(C(=O)OCC)[C@@H](c2cccc([N+](=O)[O-])c2)C(C#N)=C(N)O1	2811521	LUGFWTGGWPUEGX-INIZCTEOSA-N	401.375	2.173	50	50	HEGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)ccc1OCC(N)=O	17092016	AVNUUDIXRCUYGT-YCYNJWQJSA-N	419.865	2.439	50	50	HEGA	
COC(=O)c1ccccc1NC(=O)[C@H](Br)[C@@H](Br)C(=O)O	1763994	NHMLJNAMQQASFJ-RKDXNWHRSA-N	409.030	2.023	50	50	HEGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)cc1OC	2566868	AQFIXXLTRWRDNJ-UFFVCSGVSA-N	420.263	2.346	50	50	HEGA	
O=C(N/N=C/c1cc2c(cc1Br)OCO2)[C@H]1COc2ccccc2O1	1090935	CPZGPLTYSLHMOH-HZSTWWNRSA-N	405.204	2.468	50	50	HEGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Br)ccc1O	2675703	QJQMZZCODLOVMZ-AWQFTUOYSA-N	406.236	2.043	50	50	HEGA	
Cc1cc(C)cc(OCC(=O)NNC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1	1800476	PTMZETOXKXEMLW-HXUWFJFHSA-N	423.469	2.150	50	50	HEGA	
COc1ccc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1Cn1cnc([N+](=O)[O-])n1	6245661	DQCQFMQVRHNWFS-LSHDLFTRSA-N	412.381	2.075	50	50	HEGA	
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1	1716098	BKJIXTWSNXCKJH-UHFFFAOYSA-N	400.529	2.054	50	50	HEGA	investigational
COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2O)cc1	2573342	UTISWMCWKFJGPR-AWQFTUOYSA-N	406.236	2.043	50	50	HEGA	
CCOC(=O)COc1ccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1OCC	4722992	LEELGVLTVYLHNZ-BRVCPTFNSA-N	402.447	2.229	50	50	HEGA	
Cn1cc(Br)c(C(=O)NNC(=O)c2cccc(Br)c2)n1	673586	ZXDZNSPCWSYKTO-UHFFFAOYSA-N	402.046	2.020	50	50	HEGA	
CC1(C)CC(=O)C2=C(C1)N(c1nc[nH]n1)C(N)=C(C#N)[C@@H]2c1ccc2c(c1)OCO2	5408218	KHHAYUUYUWBLML-KRWDZBQOSA-N	404.430	2.474	50	50	HEGA	
Cc1cc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)[nH]n1	18240564	WFJACDACAPNZSV-SYZQJQIISA-N	418.045	2.418	50	50	HEGA	
CCOC(=O)[C@](O)(CC(=O)NNc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	2726793	IFSDKRZBVGCKTD-GFCCVEGCSA-N	410.217	2.072	50	50	HEGA	
CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCSCc2ccccc2)c1	225400690	CYPXIMQPPYYMMO-UHFFFAOYSA-N	421.544	2.021	50	50	HEGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccccc1[N+](=O)[O-]	1879103	YASRWPGPXZMQND-DJKKODMXSA-N	405.208	2.237	50	50	HEGA	
COc1cc(C(=O)N/N=C/c2ccc(OC)c(OC)c2C(=O)O)cc(OC)c1OC	2278513	GEFRJYXFZNITAM-UFFVCSGVSA-N	418.402	2.192	50	50	HEGA	
NC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc(Cl)cc1	5398758	BUUCNCGKBXEPPK-VUZLNAKASA-N	416.781	2.003	50	50	HEGA	
NC(=O)c1ccc(C(=O)NNC(=O)COc2ccccc2-c2ccccc2)nc1Cl	225797524	YFWDYQDBJBNLJL-UHFFFAOYSA-N	424.844	2.341	50	50	HEGA	
O=C(N/N=C/c1c(N2CCCCC2)nc2ccccn2c1=O)c1cccc([N+](=O)[O-])c1	1496679	VRQKBZYFCCIXLO-HYARGMPZSA-N	420.429	2.357	50	50	HEGA	
Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NNc1ccccc1S(N)(=O)=O	225701602	DNBIRQPSEVAOFB-UHFFFAOYSA-N	405.867	2.238	50	50	HEGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc([N+](=O)[O-])cc1	43190633	AGCNAPCIEIPWKT-DJKKODMXSA-N	405.208	2.237	50	50	HEGA	
Cc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2F)c1Br	2851748	PNQAOHZSGOTDGT-UHFFFAOYSA-N	404.240	2.401	50	50	HEGA	
O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)[C@H]1COc2ccccc2O1	18202180	GEKHJZLZRXZYCG-CQSZACIVSA-N	402.204	2.062	50	50	HEGA	
CC(C)c1ccc([C@@H](CNC(=O)[C@@H]2CCCc3ncnn32)NC(=O)CCl)cc1	1875385988	GQKZPOKFJLEIAU-SJORKVTESA-N	403.914	2.491	50	50	HEGA	
CCOC(=O)CC1=C(C(=O)OCC)[C@@H](c2ccc(OC)cc2OC)C(C#N)=C(N)O1	1207179	WDTJEMBCCFOELH-SFHVURJKSA-N	416.430	2.282	50	50	HEGA	
C=CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)OC3)c2ccccc21	4624519	STXRMRNURAYGIY-DEOSSOPVSA-N	410.433	2.482	50	50	HEGA	
COc1ccc(OCc2ccc(C(=O)NNC(=S)NC[C@H]3CCCO3)o2)cc1	6412923	CYZDOSCIEHHMMW-OAHLLOKOSA-N	405.476	2.155	50	50	HEGA	
O=C(O)COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cc1	2532110	HXFNWPMFQYONIB-GZIVZEMBSA-N	424.240	2.337	50	50	HEGA	
CCc1cc(C(=O)OC)c(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)s1	6708524	GVRGUIDCJYKJJJ-UHFFFAOYSA-N	407.473	2.457	50	50	HEGA	
Cc1cc(C)cc(OCC(=O)NNC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1	1800477	PTMZETOXKXEMLW-FQEVSTJZSA-N	423.469	2.150	50	50	HEGA	
CCn1ncc(NC(=S)NNC(=O)CCn2nc(C(F)(F)F)cc2C)c1C	2802766	UPKQGXXCSFWPHP-UHFFFAOYSA-N	403.434	2.143	50	50	HEGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cccc([N+](=O)[O-])c1	2566869	NWFJCBDLDSZHAL-DJKKODMXSA-N	405.208	2.237	50	50	HEGA	
Cc1cc(CO)nc(NNC(=O)Nc2cccc(-c3noc([C@H]4CCCO4)n3)c2)n1	1875350305	ICUMEVBSPWGUCW-OAHLLOKOSA-N	411.422	2.327	50	50	HEGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccccc2Cl)cc(OC)c1OC	1877296	WTRUEGXZYWQQMQ-LSHDLFTRSA-N	405.838	2.246	50	50	HEGA	
Cn1ncc2cc(CC(=O)NCc3ccc(CNC(=O)CCl)cc3F)ccc21	1875383685	CIOOKAUIYWQAPP-UHFFFAOYSA-N	402.857	2.426	50	50	HEGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccccc2)sc(C(=O)N(C)C)c1C	17092267	NOJCIDYTHULIHE-UHFFFAOYSA-N	420.516	2.176	50	50	HEGA	
CC(C)(C)[Si](OCCOc1cccc(B(O)O)c1)(c1ccccc1)c1ccccc1	196319747	MXDWAYTWLXDAAB-UHFFFAOYSA-N	420.390	2.322	50	50	HEGA	
CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1	20842239	JXRWEAOAYNRAJV-INIZCTEOSA-N	402.432	2.072	50	50	HEGA	
Cc1cc(CO)nc(NNC(=O)Nc2cccc(-c3noc([C@@H]4CCCO4)n3)c2)n1	1875350304	ICUMEVBSPWGUCW-HNNXBMFYSA-N	411.422	2.327	50	50	HEGA	
C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=O)NC12CC3CC(CC(C3)C1)C2	5063126	IFZRYHFMNJDSID-CSNVJCEJSA-N	401.463	2.482	50	50	HEGA	
COc1ccc(CCNC(=S)NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC	2853298	FKOASHDULRYMNH-UHFFFAOYSA-N	418.475	2.272	50	50	HEGA	
C[C@H](Cl)C(=O)N(C)Cc1cccc(Br)c1OCCS(C)(=O)=O	1875380783	ZOOUQAWHRXXVRL-JTQLQIEISA-N	412.733	2.458	50	50	HEGA	
O=C(NNC(=O)C1CCC(C(=O)NNC(=O)C2CCCCC2)CC1)C1CCCCC1	59626929	XQLBMSCURRNECG-UHFFFAOYSA-N	420.554	2.248	50	50	HEGA	
COc1ccc2cccc(CC(=O)N3CCO[C@H]([C@H](C)NC(=O)CCl)C3)c2c1	1875386043	HTXMZZSGJONGKZ-LIRRHRJNSA-N	404.894	2.362	50	50	HEGA	
O=C(O)[C@@H]1C[C@H](Br)[C@H](Br)C[C@H]1C(=O)NCc1cccnc1	239433620	YEIZWXHGDGESIO-KKOKHZNYSA-N	420.101	2.336	50	50	HEGA	
C/C(=N\NC(=O)CNS(=O)(=O)c1ccccc1)c1ccc(Br)cc1	4750880	SHTJAEACPRUGPY-XDHOZWIPSA-N	410.293	2.268	50	50	HEGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)cc2)cc(OC)c1OC	3115527	BICNKGTVNTWPHG-LSHDLFTRSA-N	405.838	2.246	50	50	HEGA	
CC(C)(C)c1ccc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1	2853464	NAPZEOKUUQCOFG-UHFFFAOYSA-N	406.533	2.263	50	50	HEGA	
O=S(=O)(CBr)N1CC[C@@H](Br)[C@H](Br)CC1	101083747	BLDAAJWIPFGGPA-RNFRBKRXSA-N	413.957	2.291	50	50	HEGA	
Cc1ccc(NC(=O)NCC(=O)NNC(=O)Nc2cccc(Br)c2)nc1	25691104	IKPPZKZWJAJVKT-UHFFFAOYSA-N	421.255	2.127	50	50	HEGA	
CC[C@](O)(C(=O)NNC(=O)c1cc(Br)c[nH]1)c1cccc(Cl)c1	225724506	NIYJCUZDQKKFQC-OAHLLOKOSA-N	400.660	2.489	50	50	HEGA	
CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)cc1C	2082931213	MVLPUUWPKBSBEG-CQSZACIVSA-N	419.890	2.178	50	50	HEGA	
COC(=O)c1ccccc1NC(=O)[C@@H](Br)[C@@H](Br)C(=O)O	1763995	NHMLJNAMQQASFJ-DTWKUNHWSA-N	409.030	2.023	50	50	HEGA	
Cc1cc(C)nc(NNC(=O)C(=O)Nc2cccc(COC[C@H]3CCCCO3)c2)n1	1875262285	WJSPBOMSNKEZTB-GOSISDBHSA-N	413.478	2.261	50	50	HEGA	
Cc1ccc2c(c1)CC[C@H](C(=O)N1C[C@@H](CNC(=O)CCl)C3(CCOCC3)C1)O2	1875386726	XJGRYSMUKAZPKM-IEBWSBKVSA-N	420.937	2.299	50	50	HEGA	
O=C(NNC(=O)c1ccccc1C(=O)O)c1ccccc1I	1087275	JXTWRBLCCCDJIV-UHFFFAOYSA-N	410.167	2.064	50	50	HEGA	
CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)cc1	1877303	OBRHBESFMUPIPB-SRZZPIQSSA-N	403.280	2.395	50	50	HEGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1	38189226	ZLEGFQJNWSYGHT-QGMBQPNBSA-N	421.207	2.460	50	50	HEGA	
O=C(NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(Br)cc1	1072158	PWAFCSJFUPMBPD-HNNXBMFYSA-N	416.275	2.259	50	50	HEGA	
Cc1ccccc1-c1nnn(CC(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)n1	719896	NLNLZCFSDVBXOY-LSHDLFTRSA-N	404.409	2.328	50	50	HEGA	
CCOC(=O)CC1=C(C(=O)OCC)[C@H](c2ccc(OC)cc2OC)C(C#N)=C(N)O1	1207180	WDTJEMBCCFOELH-GOSISDBHSA-N	416.430	2.282	50	50	HEGA	
O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cn2cc(Br)ccc2n1	43761379	XEHYKHCTBQKQFW-UBKPWBPPSA-N	404.180	2.475	50	50	HEGA	
COc1cc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OC(C)=O	730075	DNGLITMSINPLHD-AWQFTUOYSA-N	418.475	2.278	50	50	HEGA	
CCOC(=O)CCC(=O)NNC(=O)COc1ccc(C(C)C)cc1Br	2551795	VHBRUIXNMLMDJK-UHFFFAOYSA-N	415.284	2.442	50	50	HEGA	
COc1ccc(OC)c(NC(=S)NNC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)c1	2851402	LULINXJBMJNVOI-NSHDSACASA-N	420.447	2.397	50	50	HEGA	
CC(/C=C/c1ccccc1)=N\NC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	5612580	PWMSRDRTUXUEMC-KVPVKULMSA-N	420.469	2.303	50	50	HEGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1Cn1cc([N+](=O)[O-])cn1	32465053	YTKZTFXWHSGGPU-QGZVFWFLSA-N	407.390	2.098	50	50	HEGA	
CC(=O)N1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(F)cc4)c32)c2ccccc21	718585	WKESMNZESXNNKQ-JOCHJYFZSA-N	415.384	2.481	50	50	HEGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)sc2c1CCC2	17091831	CHCXVLGHSPKLPI-UHFFFAOYSA-N	419.484	2.384	50	50	HEGA	
O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1	20613903	SJHGGLSFICOWNM-AWEZNQCLSA-N	420.447	2.055	50	50	HEGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(CSc2nnnn2C)cs1	12412722	PHDZBLLRNJGMOW-CQSZACIVSA-N	418.504	2.209	50	50	HEGA	
CN(C)c1ccc(/C=N/NC(=O)CCC(=O)N/N=C/c2ccc(N(C)C)cc2)cc1	1885435	CIXDUKRGLUOGEZ-DFEHQXHXSA-N	408.506	2.199	50	50	HEGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1Cn1cc([N+](=O)[O-])cn1	32465055	YTKZTFXWHSGGPU-KRWDZBQOSA-N	407.390	2.098	50	50	HEGA	
Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)CCN2C(=O)c3ccccc3C2=O)c1	1800489	JUIHLYRAYXJMPQ-UHFFFAOYSA-N	423.469	2.331	50	50	HEGA	
COc1ccc(OCC(=O)N/N=C2\C(=O)N(C)c3ccccc32)c(Br)c1	100321755	ODEQSBRAUYDNPT-FXBPSFAMSA-N	418.247	2.333	50	50	HEGA	
CCOC(=O)c1ccc(NC(=O)[C@@H](Br)[C@H](Br)C(=O)O)cc1	1726719	KWXUYKMPXCJWJY-UWVGGRQHSA-N	423.057	2.413	50	50	HEGA