smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCn1c(SCc2n[nH]c(=S)n2-c2ccccc2)nnc1-c1ccccc1	13658634	YWQMPOCCILMBRE-UHFFFAOYSA-N	406.540	4.667	30	30	HJEC	
O=C1C=C(NCCSCc2ccccc2Cl)C[C@@H](c2ccc3c(c2)OCO3)C1	4338059	VEKWTJWCGLEZGS-QGZVFWFLSA-N	415.942	4.922	30	30	HJEC	
C[C@]1(C(=O)O)CC[C@@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@H]1/C=C1/Nc2ccccc2C1=O	252428106	QAIZIZYZPQNNFS-FSBNZJLASA-N	423.553	4.873	30	30	HJEC	
Cc1cc(C)c2c(n1)sc1c(=O)n(/N=C/c3ccc(Cl)cc3Cl)cnc12	4334762	CGTDKDZNMSZNLT-QPJQQBGISA-N	403.294	4.812	30	30	HJEC	
C=C(C)[C@@]1(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@@H]3O)O[C@H]2O)CCC[C@H]1C	138128716	IFOBOXQQSZZOFG-DXWRRWJCSA-N	416.558	4.711	30	30	HJEC	
CON=C1C[C@H](c2ccccc2)Cc2nnc(-c3ccc(Br)cc3)cc21	725274319	PQCCKPMEMGFPED-MRXNPFEDSA-N	408.299	4.987	30	30	HJEC	
C[C@@H]1C[C@H](N(CCC#N)S(=O)(=O)c2ccc(Br)cc2)CC(C)(C)C1	4323803	OEZFCPFWVJKKOA-ZBFHGGJFSA-N	413.381	4.568	30	30	HJEC	
Cc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)c2sc(=S)n(-c3ccccc3)c2n1	8637248	VUYVRRKHTSUQLA-RGVLZGJSSA-N	422.495	4.874	30	30	HJEC	
CC1(C)CN(c2ccc(C(=O)CC=NOCc3c(F)cccc3Cl)cc2)C1=O	254422243	ZCNNHNRBFRSVBE-UHFFFAOYSA-N	402.853	4.627	30	30	HJEC	
CCCCCCCCCCCCCCCCOC(=O)[C@H](CC(=O)O)S(=O)(=O)O	111874764	YPDAPDJFLCYFAL-SFHVURJKSA-N	422.584	4.742	30	30	HJEC	
O=C(ON=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(F)cccc1F	254309636	BHBFPWGEQJNWRL-GFCCVEGCSA-N	419.340	4.652	30	30	HJEC	
O=S(=O)(O[C@H](Cc1ccccc1)C(F)(F)F)c1cc(Cl)c(Cl)s1	3119016	LZIUDSYRQHNJKC-SNVBAGLBSA-N	405.246	4.934	30	30	HJEC	
Cc1cc(C)c(C#N)c(S[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)n1	1042449	LTNWAEXOQNTMJJ-NRFANRHFSA-N	417.490	4.771	30	30	HJEC	
CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(C[C@H]1CO1)C2=O	114649422	YPKXSQQKOYQHPK-FQEVSTJZSA-N	420.638	4.924	30	30	HJEC	
C=CCn1c(=S)sc2c(=O)n(/N=C/c3ccc(Cl)cc3Cl)c(C)nc21	1034590	LTUHXEKOCDQLOW-UFWORHAWSA-N	411.339	4.672	30	30	HJEC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3/C(=N\O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118912807	BTJWQMQHCORTED-HGVCJVODSA-N	405.579	4.947	30	30	HJEC	
COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)Nc3ccccc3)cc12	37868911	VJGXUBWYGMFVNF-UHFFFAOYSA-N	400.356	4.862	30	30	HJEC	
C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1cc(Cl)cc(OC)c1O)c1ccc(=O)[nH]c1C2	603736	UYRWZANUXPUEPQ-ALWBHENDSA-N	410.901	4.526	30	30	HJEC	investigational
N/C(COc1ccc(C2SCCS2)cc1)=N/OC(=O)Nc1ccc(Cl)cc1	12369663	LZFKXUADLABPSS-UHFFFAOYSA-N	423.947	4.718	30	30	HJEC	
O=C(NC1CCCCC1)ON=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	254740483	SJHVBDMCCFOAPF-OAHLLOKOSA-N	404.423	4.576	30	30	HJEC	
O=C(OCC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1	3162345	MMSYSACVBOQXCA-UHFFFAOYSA-N	417.261	4.841	30	30	HJEC	
C/C(=N\OCc1ccc([N+](=O)[O-])cc1)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1	8637144	FKCQSKSRKRUJFK-HYARGMPZSA-N	424.438	4.990	30	30	HJEC	
Cc1cc(C)c(C#N)c(SCc2nc(COc3cccc(C(F)(F)F)c3)no2)n1	1047683	DSFQZIJTALMRAN-UHFFFAOYSA-N	420.416	4.843	30	30	HJEC	
CCCCCCCCCCCCCCCCCCN1C(=O)N(CO)[C@H](O)[C@H]1O	100309038	ZYXBWVMDAHODGC-NHCUHLMSSA-N	400.604	4.572	30	30	HJEC	
C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1csc(-c2snnc2C)n1	13469598	FHDFZSXJVBCUAI-GZIVZEMBSA-N	412.418	4.570	30	30	HJEC	
CCCCCCCCCCCCCCCCCCN1C(=O)N(CO)[C@@H](O)[C@H]1O	100309031	ZYXBWVMDAHODGC-RTWAWAEBSA-N	400.604	4.572	30	30	HJEC	
COC(=O)CCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1	5318940	BMUXKUVOASOJKR-GHVJWSGMSA-N	415.837	4.947	30	30	HJEC	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)CCC(C)(C)O2	1032526	PMQNEHRVLWPLNM-OAQYLSRUSA-N	409.526	4.567	30	30	HJEC	
O=C(O/N=C/c1ccc(F)cc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F	1026506	FTNKALUROYCKDC-YCPBAFNGSA-N	411.742	4.875	30	30	HJEC	
C/C(=N\OC(=O)Nc1ccccc1)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C	1024388	ZACYGCPFMYRRRP-UVHMKAGCSA-N	417.391	4.876	30	30	HJEC	
CCCc1c(C(=O)O/N=C(\N)c2ccc(Cl)cc2)cnn1-c1ccc(Cl)cc1	4324019	GATFANPRKCIGRW-UHFFFAOYSA-N	417.296	4.609	30	30	HJEC	
CN(C)C=NC(=O)[C@@H](c1ccc(Cl)cc1)c1nc2ccccc2nc1C(F)(F)F	256006668	VJABWZCRTCBZSV-INIZCTEOSA-N	420.822	4.550	30	30	HJEC	
Cc1nc(-c2ccc(/C(N)=N/OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cs1	4394464	WNPGMMYBLWMVIU-UHFFFAOYSA-N	405.401	4.615	30	30	HJEC	
Oc1ccccc1/C=N/N1CCN([C@@H]2Cc3ccccc3Sc3ccccc32)CC1	95719461	OIOOXNHJMSHULR-OALFQMFHSA-N	415.562	4.792	30	30	HJEC	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)CCC(C)(C)O2	1032527	PMQNEHRVLWPLNM-NRFANRHFSA-N	409.526	4.567	30	30	HJEC	
COc1cc(/C=N/CCNc2ncnc3scc(-c4ccccc4)c23)ccc1O	4299581	JAPSOFJPZTZOKU-FSJBWODESA-N	404.495	4.604	30	30	HJEC	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=CC4=C(Cl)C(=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@@]21C	96030546	ZNUBISXESKUWMN-UBMZCCGASA-N	416.945	4.608	30	30	HJEC	in-vitro
C#CCSc1nc2ccc(C)cc2c(=O)n1-c1ccc(Br)cc1Cl	12368570	CAIOLQJTFVSMAK-UHFFFAOYSA-N	419.731	4.835	30	30	HJEC	
CCCCCCCCCCCCCCCCCC(=O)NCCN(CCO)C(N)=O	103842547	DHUMLDQZOQCRKP-UHFFFAOYSA-N	413.647	4.737	30	30	HJEC	
C[C@H](Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)C=CN(C)C	2265279235	RMCUCRSMTVLFCC-ZDUSSCGKSA-N	412.839	4.756	30	30	HJEC	
CCCCCCCC(=O)OC[C@@H]([C@H](c1ccccn1)[C@H](C)C(=O)O)[C@H](CO)CCC	604970865	HVFZJKANFMTOBE-XFGYDDDFSA-N	421.578	4.814	30	30	HJEC	
N#Cc1ccc(/C=N/OC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1	1026502	MYXWKSJCZBZZKP-NSKAYECMSA-N	418.762	4.607	30	30	HJEC	
CCOC(=O)CSc1sc(C(=O)OCC)c(-c2ccc(Cl)cc2)c1C#N	1037685	DYRCKFKPDGNZDZ-UHFFFAOYSA-N	409.916	4.772	30	30	HJEC	
O=C(O/N=C/c1c(F)cccc1Cl)c1cnn(-c2ccccc2)c1C(F)(F)F	2152975	FVMXTUXCTRFNHO-KIBLKLHPSA-N	411.742	4.875	30	30	HJEC	
COc1ccc(/C(N)=N/OC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCCC1	12367381	MTFZFKJROHSATK-UHFFFAOYSA-N	422.403	4.513	30	30	HJEC	
COc1ccc(/C=N/OC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1	1026499	XLXTWZGOIBIGKC-KIBLKLHPSA-N	423.778	4.744	30	30	HJEC	
Cc1cc(C)c(C#N)c(SCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)n1	1047691	RZSNQCCCRBPRCR-UHFFFAOYSA-N	406.389	4.811	30	30	HJEC	
CC(C)(C)OC(=O)Nc1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)s1	230547403	DPNBRYUMMPSKLL-UHFFFAOYSA-N	420.315	4.595	30	30	HJEC	
CCCOc1ccccc1/C=N/NC(=S)Nc1ccc(Br)cc1C	4347955	FWANBDLRABSRQO-UDWIEESQSA-N	406.349	4.867	30	30	HJEC	
CCCCCCCCCCCCCCCCCCN(CO)C(=O)N(CO)CO	111486607	WYFIXSDBJXLLNW-UHFFFAOYSA-N	402.620	4.821	30	30	HJEC	
Cc1cc(C)n(/N=c2\sc(-c3ccccc3)cn2C2CCCCC2)c(=O)c1C#N	100384087	GTSSBHNGZRDGTE-BZZOAKBMSA-N	404.539	4.736	30	30	HJEC	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@@]321	119409009	OQMUOVSEPOBWMK-OORRUGCNSA-N	422.521	4.893	30	30	HJEC	biogenic
CCCCCCCC(=O)OC[C@@H]([C@H](c1ccccn1)[C@@H](C)C(=O)O)[C@H](CO)CCC	604970864	HVFZJKANFMTOBE-VLVHOKLOSA-N	421.578	4.814	30	30	HJEC	
O=C(Nc1ccccc1)C1=Cc2ccccc2/C(=N/Nc2ccc(Cl)cc2)C1=O	4368861	HYFJJOAUPXVSSV-MEFGMAGPSA-N	401.853	4.761	30	30	HJEC	
COC(=O)c1cc(C#N)c(C)nc1Sc1nccn1-c1cc(Cl)ccc1Cl	1048408	ZHGLRNZZQFLROT-UHFFFAOYSA-N	419.293	4.692	30	30	HJEC	
O=C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21	137159009	BIXVYWAJSHRQFI-GOSISDBHSA-N	410.473	4.817	30	30	HJEC	
O=C(ON=C1C(=O)N(c2ccccc2)c2ccccc21)c1cccc(C(F)(F)F)c1	254799746	KDQVCWRDSBFQEF-UHFFFAOYSA-N	410.351	4.945	30	30	HJEC	
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCC	139177486	DAAZGMWCIAIMCL-ZDXQCDESSA-N	415.659	4.857	30	30	HJEC	in-vitro
CCCC[C@H](CC)CNC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(=O)n(C)c2O)cc1	5822082	OLNYUSPPYWNQEV-FBQNGNFFSA-N	423.517	4.633	30	30	HJEC	
CN(C)C=NC(=O)[C@H](c1ccc(Cl)cc1)c1nc2ccccc2nc1C(F)(F)F	256006669	VJABWZCRTCBZSV-MRXNPFEDSA-N	420.822	4.550	30	30	HJEC	
COc1ccc(C(=O)COc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)cc1	1043485	MCFZCCGXXHZJGJ-UHFFFAOYSA-N	412.367	4.909	30	30	HJEC	
CC(C)(C)C(=O)ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21	725274128	ZVWNCZXHMXSAGO-UHFFFAOYSA-N	405.281	4.834	30	30	HJEC	
Cc1cc(C(=O)CSc2nc(O)c(C#N)c(-c3cccs3)n2)ccc1Cl	1043118	SRKGVOUOXSXNFL-UHFFFAOYSA-N	401.900	4.719	30	30	HJEC	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]321	119409248	OQMUOVSEPOBWMK-STMAEFPJSA-N	422.521	4.893	30	30	HJEC	biogenic
CON=C(CS(=O)(=O)c1ccccc1)c1sc(-c2ccc(Cl)cc2)nc1C	725274089	XIMWPTSEBJOAIO-UHFFFAOYSA-N	420.943	4.596	30	30	HJEC	
CCOC(=O)/C(=C\Nc1ccc(F)cc1F)C(=O)c1cc(F)c(Cl)nc1Cl	100073926	WWLDLPOUSQVAJT-YFHOEESVSA-N	419.186	4.548	30	30	HJEC	
CCCCCCCCCCCCCCCC[C@@H](O)CN(CCO)CCC(=O)O	111887328	FQTHQAYXTJLXFZ-JOCHJYFZSA-N	401.632	4.988	30	30	HJEC	
C[C@]1(C(=O)O)CC[C@@H]2[C@H](CC[C@H]3C[C@H](O)CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O	252428105	QAIZIZYZPQNNFS-BJAKPTEPSA-N	423.553	4.873	30	30	HJEC	
N/C(=N\OC(=O)c1sccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	8618087	COBMFGBAMPMYJG-UHFFFAOYSA-N	416.730	4.916	30	30	HJEC	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@@H]3O[C@@]321	119409130	OQMUOVSEPOBWMK-LCOHSZQGSA-N	422.521	4.893	30	30	HJEC	biogenic
CSc1ncc2c(n1)CC(C)(C)C/C2=N\OC(=O)c1cccc(C(F)(F)F)c1	1038382	RQUHOFFHFBEBQL-MFKUBSTISA-N	409.433	4.751	30	30	HJEC	
CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1Cl	1028758	AVONFMMOVPWFHQ-KBXCAEBGSA-N	420.914	4.738	30	30	HJEC	
CON=CC(=NNc1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(-c2ccccc2)cc1	2265279119	HVAVZYCPMNZKBG-UHFFFAOYSA-N	402.410	4.545	30	30	HJEC	
COC(=O)/C=C1\S/C(=N\c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O	1040696	ZYHQJMJGLZQBRX-WVPXGCSDSA-N	407.278	4.818	30	30	HJEC	
O=C1NC(=NCc2cccc(Cl)c2)SC1=Cc1cccc(Oc2ncccn2)c1	2265276919	SXRUMLXAUKPBEL-UHFFFAOYSA-N	422.897	4.682	30	30	HJEC	
C[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O	604971846	CYIUUFDKNMJANU-GSVOUGTGSA-N	410.101	4.538	30	30	HJEC	
Cc1cc(C#N)c(C(C)(C)C)c(O)c1C(=O)Nc1cc(C#N)ccc1Br	6069743	GUQOBHIZESNKJK-UHFFFAOYSA-N	412.287	4.756	30	30	HJEC	
N#CCCn1nc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1	8626475	FOMFIPBYSRZNGO-UHFFFAOYSA-N	421.309	4.571	30	30	HJEC	
COc1ccc(C=CC(=O)Sc2ccc(Br)cc2)c(OC)c1OC	2265279632	KJVGJXYPZOGMCU-UHFFFAOYSA-N	409.301	4.807	30	30	HJEC	
c1ccc(N/C(=N\c2ccc(OCCN3CCOCC3)cc2)c2ccccc2)cc1	95852092	YUKHMXHTAHACFM-UHFFFAOYSA-N	401.510	4.588	30	30	HJEC	
FC(F)=C(F)O[C@]1(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@@]1(F)C(F)(F)F	111881087	ODICQQXTKDJYND-ZYYOCXGQSA-N	410.057	4.757	30	30	HJEC	
CCN(CC[n+]1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1	5139612	QFONXEZFHGENSC-OCOZRVBESA-N	401.450	4.696	30	30	HJEC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C1\CSCc2ccccc21	12339811	NOORFUMGWUJETE-UDWIEESQSA-N	412.349	4.585	30	30	HJEC	
O=S(=O)(Cc1cc2c(F)c(F)c(F)c(F)c2o1)c1cccc(C(F)(F)F)c1	12369044	JKMVDUCRAPHQQP-UHFFFAOYSA-N	412.282	4.982	30	30	HJEC	
C[C@H]1C[C@@H](N(CCC#N)S(=O)(=O)c2ccc(Br)cc2)CC(C)(C)C1	4323806	OEZFCPFWVJKKOA-GOEBONIOSA-N	413.381	4.568	30	30	HJEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@H]2OC(=O)c1ccccc1	118912658	OSPYUOYEOOYDPK-NXQGKGCJSA-N	408.538	4.716	30	30	HJEC	
CCCCC(=O)ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccc(C)cc21	254480533	WFFADOBGPUFBHB-UHFFFAOYSA-N	418.415	4.998	30	30	HJEC	
O=C(Oc1ccc(-c2nccc(C=NNc3ccccc3)n2)cc1)c1ccc(F)cc1	254616281	LYKFUOSTDDBAPE-UHFFFAOYSA-N	412.424	4.948	30	30	HJEC	
CNc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@]3(O)C(C)=O)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1	65740014	YRFSIKXKDZSLPG-YEEPMTPTSA-N	419.565	4.948	30	30	HJEC	in-vitro
O=[N+]([O-])c1ccc(CON=C2CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	254740929	NPUREFXVNQHMSG-MRXNPFEDSA-N	414.374	4.642	30	30	HJEC	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1Cl	1028755	AVONFMMOVPWFHQ-KSSFIOAISA-N	420.914	4.738	30	30	HJEC	
CC1(C)C=Cc2cc(/C(N)=N/OC(=O)Nc3cccc(C(F)(F)F)c3)ccc2O1	4362133	PVDDLVHGRKONDK-UHFFFAOYSA-N	405.376	4.759	30	30	HJEC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1O/N=C1\CSCc2ccccc21	12339813	POYFRHHWQJLYND-UDWIEESQSA-N	413.333	4.552	30	30	HJEC	
Cc1cc(C)c(S(=O)(=O)Oc2ccc(N=Cc3ccc4c(c3)OCO4)cc2)c(C)c1	254489549	ARIZKPBCNBYHHN-UHFFFAOYSA-N	423.490	4.859	30	30	HJEC	
CN(C)C=NC(=O)[C@@H](c1ccc(Cl)cc1)c1ccc(C(=O)c2ccccc2)cc1	2265279161	VIEXPEQJLZCPJZ-JOCHJYFZSA-N	404.897	4.819	30	30	HJEC	
CCCCCCCCCCCCCCCCCCN1C(=O)N(CO)[C@H](O)[C@@H]1O	100309041	ZYXBWVMDAHODGC-LEWJYISDSA-N	400.604	4.572	30	30	HJEC	
N#C[C@](C=Cc1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1	2265276865	CBERVMWYNWKPAH-LJQANCHMSA-N	407.823	4.518	30	30	HJEC	
Cc1ccc(S(=O)(=O)CCSc2sc(C#N)c3c2C(=O)CC(C)(C)C3)cc1	1038526	VVOJILZFRLOOLI-UHFFFAOYSA-N	419.593	4.649	30	30	HJEC	
CN(C)C=NC(=O)[C@H](c1ccc(Cl)cc1)c1ccc(C(=O)c2ccccc2)cc1	2265279162	VIEXPEQJLZCPJZ-QFIPXVFZSA-N	404.897	4.819	30	30	HJEC	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O/N=C(/N)c1c(Cl)cccc1Cl	12369574	ANMMCPAPKUWFEG-MRVPVSSYSA-N	422.095	4.931	30	30	HJEC	
COc1ccc(/C(C)=N/OCc2cccc(C(=O)Oc3ccccc3)c2)cc1OC	12367248	JQQBGXCISGMQOK-KOEQRZSOSA-N	405.450	4.864	30	30	HJEC	
C=C(C)[C@@]1(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@@H]3O)O[C@@H]2O)CCC[C@H]1C	85998089	IFOBOXQQSZZOFG-QYMBVOGDSA-N	416.558	4.711	30	30	HJEC	
COc1ccc(CCN2C(=O)CS/C2=N/c2ccc(C(C)(C)C)cc2)cc1OC	100398123	IKHUBWXDUDLJIC-ZNTNEXAZSA-N	412.555	4.807	30	30	HJEC	
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C#N)nc32)CC1	22055198	MOMAIAHEAGWRMW-UHFFFAOYSA-N	407.901	4.759	30	30	HJEC	in-vitro
C=C1C[C@H](C(=O)OC(C)(C)C)[C@@H](C(=O)OCc2ccccc2)N(Cc2ccccc2)C1	34997047	AQSMACUNECOFRF-GOTSBHOMSA-N	421.537	4.518	30	30	HJEC	
CC(C)Cc1ccc([C@@H](C)C(=O)O/N=C(\N)c2ccc(OC(F)(F)F)cc2)cc1	4390538	AEQMDYSWCPEKML-CQSZACIVSA-N	408.420	4.751	30	30	HJEC	
Cc1onc(-c2ccccc2Cl)c1NC(=O)O/N=C(\N)c1ccc(Cl)cc1	4322692	SAIRYWTVRQQWFL-UHFFFAOYSA-N	405.241	4.826	30	30	HJEC	
CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(C[C@@H]1CO1)C2=O	114649420	YPKXSQQKOYQHPK-HXUWFJFHSA-N	420.638	4.924	30	30	HJEC	
N#Cc1ccc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1	1047019	SGSXTICYJKBZLW-UHFFFAOYSA-N	422.453	4.816	30	30	HJEC	
Cc1nc2ccccc2c(=O)n1/N=N/c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1	96347623	IISAWVSAQYRZBC-LTLXJJSKSA-N	411.421	4.701	30	30	HJEC	
CCCCC(=O)ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21	254307213	FUZZGDCDDVZKIY-UHFFFAOYSA-N	404.388	4.690	30	30	HJEC	
CON=CC(=NNc1ccc(OC)cc1OC)C(=O)c1ccc(-c2ccccc2)cc1	263626198	SPMKBGAZRPPBJU-UHFFFAOYSA-N	417.465	4.654	30	30	HJEC	
N/C(=N\OC(=O)c1ccccc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1	4394826	PRADLJKTNPNGRW-UHFFFAOYSA-N	402.237	4.658	30	30	HJEC	
CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2cccs2)c1C#N	3046178	XMZGMRABNWGIRL-UHFFFAOYSA-N	423.519	4.903	30	30	HJEC	
CC(C)Cc1ccc([C@H](C)C(=O)O/N=C(\N)c2ccc(OC(F)(F)F)cc2)cc1	4390539	AEQMDYSWCPEKML-AWEZNQCLSA-N	408.420	4.751	30	30	HJEC	
CC(C)CC(=O)ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21	254498406	BMEPGYHHSKKUBU-UHFFFAOYSA-N	404.388	4.546	30	30	HJEC	
O=S(OCCCC(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)F	627276190	AFUZBZUNZHYVIL-UHFFFAOYSA-N	402.250	4.554	30	30	HJEC	
C[C@@H]1C[C@@H](N(CCC#N)S(=O)(=O)c2ccc(Br)cc2)CC(C)(C)C1	4323805	OEZFCPFWVJKKOA-GDBMZVCRSA-N	413.381	4.568	30	30	HJEC	
Cn1c(Sc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)nnc1-c1ccccc1	1035343	FICPBTMIXHAWLV-UHFFFAOYSA-N	422.517	4.795	30	30	HJEC	
CN(C=CC(=O)c1ccc(Br)cc1)OC(=O)Nc1ccccc1Cl	2265276364	CKLCDZJXLDUBGV-UHFFFAOYSA-N	409.667	4.894	30	30	HJEC	
COc1ccc(C(=O)COc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1	1043482	TXTXQSWJPZASFP-UHFFFAOYSA-N	418.396	4.971	30	30	HJEC	
CN1CCc2cc(I)c(O)cc2[C@H](c2ccc(N=[N+]=[N-])cc2)C1	26172895	LMFAFFIRCNUJJO-HNNXBMFYSA-N	420.254	4.558	30	30	HJEC	
NC(=S)NN=Cc1c(OCc2cccc(C(F)(F)F)c2)ccc2ccccc12	254572710	RTOGSDNAYHDQQZ-UHFFFAOYSA-N	403.429	4.605	30	30	HJEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ONC(=O)c1ccc(F)cc1	1048653	WOYUULVEPDKZAZ-UHFFFAOYSA-N	409.200	4.598	30	30	HJEC	
C/C(=N\OC(=O)Nc1c(C)cccc1C)c1sc2nc(C(F)(F)F)nn2c1C	1035755	OEQBAAWKJAICES-YSURURNPSA-N	411.409	4.708	30	30	HJEC	
CC1(COS(C)(=O)=O)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1	888084785	TXESGCYRTXKCAQ-UHFFFAOYSA-N	401.572	4.614	30	30	HJEC	
CCCCCCCCCC(=O)NS(=O)(=O)c1ccc(OCC)c2ncccc12	95811691	PCZDTHHOBRIYOT-UHFFFAOYSA-N	406.548	4.579	30	30	HJEC	
FC(F)=C(F)O[C@]1(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@]1(F)C(F)(F)F	111881094	ODICQQXTKDJYND-FXLGRURVSA-N	410.057	4.757	30	30	HJEC	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccc(OC)c(OC)c1Cl	1028751	AVONFMMOVPWFHQ-KDOFPFPSSA-N	420.914	4.738	30	30	HJEC	
CCOC(=O)/C(=N\Nc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1	13469625	HAGIFNINWJCRDL-XLNRJJMWSA-N	411.310	4.686	30	30	HJEC	
C#Cc1ccc(Oc2cccc(CC3CCN(C(=O)Nc4cccnc4)CC3)c2)nc1	87493315	YOUNTNMKNQNFDV-UHFFFAOYSA-N	412.493	4.737	30	30	HJEC	
CCCCCCCCCCCCCCCC[C@H](O)CN(CCO)CCC(=O)O	111887326	FQTHQAYXTJLXFZ-QFIPXVFZSA-N	401.632	4.988	30	30	HJEC	
Cc1cc(C)c(C#N)c(S[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)n1	1042450	LTNWAEXOQNTMJJ-OAQYLSRUSA-N	417.490	4.771	30	30	HJEC	
CCCCCCCCCCCCCCCCCCN1C(=O)N(CO)[C@@H](O)[C@@H]1O	100309035	ZYXBWVMDAHODGC-SFTDATJTSA-N	400.604	4.572	30	30	HJEC	
CON=CC(=CNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)[N+](=O)[O-]	2265279013	VBMGCZFGHLVJDL-UHFFFAOYSA-N	416.743	4.708	30	30	HJEC	
Oc1ccccc1/C=N/N1CCN([C@H]2Cc3ccccc3Sc3ccccc32)CC1	95719460	OIOOXNHJMSHULR-OVGGYYKHSA-N	415.562	4.792	30	30	HJEC	
CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccc(OC)c(OC)c1Cl	1028753	AVONFMMOVPWFHQ-RDTXWAMCSA-N	420.914	4.738	30	30	HJEC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3/C(=N\O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118912806	BTJWQMQHCORTED-QQHBTCMBSA-N	405.579	4.947	30	30	HJEC	
CC(=O)C(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)C(=O)C=CN(C)C	2265279476	OAETZMCJSDUWKV-UHFFFAOYSA-N	404.337	4.998	30	30	HJEC	
C[C@]1(C(=O)O)CC[C@@H]2[C@H](CC[C@H]3C[C@H](O)CC[C@@]32C)[C@H]1/C=C1/Nc2ccccc2C1=O	252428107	QAIZIZYZPQNNFS-NJXPVJTQSA-N	423.553	4.873	30	30	HJEC	
O=C1OC2=C(c3ccccc3)C(=O)C(O)=C(c3ccccc3)C2=C1c1ccc(O)cc1	38797659	JRYOBTQFSKVXTF-UHFFFAOYSA-N	408.409	4.666	30	30	HJEC	biogenic
CCCC[C@@H](CC)CNC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(=O)n(C)c2O)cc1	5821765	OLNYUSPPYWNQEV-ZGKJFVQXSA-N	423.517	4.633	30	30	HJEC	
Cc1cc(/C(N)=N/OC(=O)c2ccc(OC(F)(F)F)cc2)c(-c2ccccc2)o1	4390690	KGXBLTOVILXOKW-UHFFFAOYSA-N	404.344	4.631	30	30	HJEC	
N#C[C@H](c1cc2ccccc2cn1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	8647964	BJUAYJVYACSERG-FQEVSTJZSA-N	419.396	4.574	30	30	HJEC	
N#C[C@@H](c1cc2ccccc2cn1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	8649379	BJUAYJVYACSERG-HXUWFJFHSA-N	419.396	4.574	30	30	HJEC	
N/C(COc1ccc(Cl)cc1Cl)=N\OC(=O)c1cccc(C(F)(F)F)c1	4389755	ATJMHZOBCWNZSI-UHFFFAOYSA-N	407.175	4.520	30	30	HJEC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3/C(=N\O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118912809	BTJWQMQHCORTED-GNZUBBIYSA-N	405.579	4.947	30	30	HJEC	
CN1CCc2cc(I)c(O)cc2[C@@H](c2ccc(N=[N+]=[N-])cc2)C1	26172891	LMFAFFIRCNUJJO-OAHLLOKOSA-N	420.254	4.558	30	30	HJEC	
S=c1[nH]nc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1	13658295	PJEYCFBTOJBEBV-MFKUBSTISA-N	423.505	4.738	30	30	HJEC	
N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	1024232	ZYIZUKLWBDRLLP-UHFFFAOYSA-N	409.854	4.676	30	30	HJEC	
O=S(=O)(O[C@@H](Cc1ccccc1)C(F)(F)F)c1cc(Cl)c(Cl)s1	3119015	LZIUDSYRQHNJKC-JTQLQIEISA-N	405.246	4.934	30	30	HJEC	
FC(F)=C(F)O[C@]1(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@]1(F)C(F)(F)F	255991737	ODICQQXTKDJYND-ZFSUVSKUSA-N	410.057	4.757	30	30	HJEC	
O=C1C=C(NCCSCc2ccccc2Cl)C[C@H](c2ccc3c(c2)OCO3)C1	4338067	VEKWTJWCGLEZGS-KRWDZBQOSA-N	415.942	4.922	30	30	HJEC	
C[C@H]1C[C@H](N(CCC#N)S(=O)(=O)c2ccc(Br)cc2)CC(C)(C)C1	4323804	OEZFCPFWVJKKOA-HOCLYGCPSA-N	413.381	4.568	30	30	HJEC	
C[C@H](C(=O)c1ccc(-c2ccccc2F)cc1)N1CCN(c2ccc(C#N)cc2)CC1	35590096	FSNKZASDKGYVEA-LJQANCHMSA-N	413.496	4.758	30	30	HJEC	
C=CCN(CC=C)c1ccc2cc3c(oc2c1)c(C#N)c(=O)n1c2ccccc2nc31	38635115	WQLREIWLLOTFSP-UHFFFAOYSA-N	406.445	4.797	30	30	HJEC	
Cc1ccc(C(=O)O/N=C(/N)c2ccc(Oc3c(Cl)cncc3Cl)cc2)cc1	12369955	PFGUYFXATFBWLH-UHFFFAOYSA-N	416.264	4.966	30	30	HJEC	
N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2)nc1	4394700	DIPLAEUDOGIVLK-UHFFFAOYSA-N	402.237	4.658	30	30	HJEC	
CON=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1	254747126	UMUHOPKSLBOUAI-UHFFFAOYSA-N	417.528	4.583	30	30	HJEC	
COc1ccc(-c2nc3ccccc3c(=O)n2/N=C/C=C/c2ccccc2)cc1OC	2074809	UWRQAKMBIVOADY-XDOHYJNRSA-N	411.461	4.628	30	30	HJEC	
CC1(C)[C@H]2CC[C@@H](C2)[C@]1(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O	252428210	UPRODJUSGUMBHY-YHCJLRAPSA-N	400.375	4.712	30	30	HJEC	
C=CC(=O)OCC[N+](CC)(CC)C[C@H](O)COCCCCCCCCCCCC	111900207	BFLQPRZBKZLMSC-QHCPKHFHSA-N	414.651	4.871	30	30	HJEC	
N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1	2151384	QUXIENHVDUTBGI-UHFFFAOYSA-N	410.838	4.643	30	30	HJEC	
C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccc2ncccc2c1	1040295	SRXFRBPHGDEZCP-UHFFFAOYSA-N	416.506	4.758	30	30	HJEC	
N#C[C@@](C=Cc1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1	2265276864	CBERVMWYNWKPAH-IBGZPJMESA-N	407.823	4.518	30	30	HJEC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3/C(=N\O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118912808	BTJWQMQHCORTED-XEDLAQEESA-N	405.579	4.947	30	30	HJEC	
C=C(C)Cc1c(C)nc(SCC(=O)c2ccc(Cl)cc2)nc1OC(=O)N(C)C	1044733	REMZPNVADCULQB-UHFFFAOYSA-N	419.934	4.592	30	30	HJEC	
O=[N+]([O-])c1ccc(CON=C2CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	254740928	NPUREFXVNQHMSG-INIZCTEOSA-N	414.374	4.642	30	30	HJEC	
CCOC(=O)c1cc(-c2csc(N/N=C/c3c(Cl)cccc3Cl)n2)on1	4394622	QGPPKQROYBOBRD-FBCYGCLPSA-N	411.270	4.728	30	30	HJEC	
CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCN	111427725	CFAQSLLBQNAXNY-UHFFFAOYSA-N	412.707	4.502	30	30	HJEC	
CCOC(=O)c1cc(/C(C)=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)on1	4394634	JRWGXTFNRQLATB-LIMNOBDPSA-N	409.286	4.725	30	30	HJEC	
CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O	100242434	UPRODJUSGUMBHY-RLPITTHOSA-N	400.375	4.712	30	30	HJEC	
O=C(NC1CCCCC1)ON=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	254740482	SJHVBDMCCFOAPF-HNNXBMFYSA-N	404.423	4.576	30	30	HJEC	
CON=CC(=NNc1cc(OC)ccc1OC)C(=O)c1ccc(-c2ccccc2)cc1	254837815	USUAOHRBENGBFG-UHFFFAOYSA-N	417.465	4.654	30	30	HJEC	
CON=C1C[C@@H](c2ccccc2)Cc2nnc(-c3ccc(Br)cc3)cc21	725274316	PQCCKPMEMGFPED-INIZCTEOSA-N	408.299	4.987	30	30	HJEC	
CCCCOc1ccc(C=Nc2c(C#N)nc(O)n(-c3ccc(Cl)cc3)c2=N)cc1	1082838553	XNNHYEGKARUAEI-UHFFFAOYSA-N	421.888	4.512	30	30	HJEC	
Cc1ccc2c(c1)C(=NOC(=O)CC(C)C)C(=O)N2Cc1cccc(C(F)(F)F)c1	254394379	QGNKICAYHIEFPG-UHFFFAOYSA-N	418.415	4.854	30	30	HJEC	
N#C/C(=N\OS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1c(Cl)cccc1Cl	3119844	SYCDKHGHABLBNY-DEDYPNTBSA-N	424.092	4.933	30	30	HJEC	
CCCCCCCC(=O)OC[C@H]([C@H](CO)CCC)[C@@H](c1ccccn1)[C@H](C)C(=O)O	604970863	HVFZJKANFMTOBE-GJPOJAMWSA-N	421.578	4.814	30	30	HJEC	
CN(C)c1ccc(C=CC(=O)C=C(C=Cc2ccc(N(C)C)cc2)OB(F)F)cc1	2265360020	REYKHNSZPNPCFO-UHFFFAOYSA-N	410.273	4.939	30	30	HJEC	
CC(=NNc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1c(O)cc(C)oc1=O	263629880	SAMUKGWTHALUCH-UHFFFAOYSA-N	409.389	4.632	30	30	HJEC	
O=C(ON=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1	254380894	NAHMMGGJBKFTTG-UHFFFAOYSA-N	421.375	4.795	30	30	HJEC	
CC1=C/C(=C(/c2cc(C)c(O)cc2C)c2ccccc2S(=O)(=O)O)C(C)=CC1=O	25762947	WRRLLJYTSAASLP-NMWGTECJSA-N	410.491	4.533	30	30	HJEC	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])s1	1045758	FRGPISVFNLHOPE-UHFFFAOYSA-N	400.500	4.630	30	30	HJEC	
C[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O	604971847	CYIUUFDKNMJANU-VKHMYHEASA-N	410.101	4.538	30	30	HJEC	
CCCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	43463203	VHLKJKKVTXPBJX-ZJOUEHCJSA-N	411.656	4.749	30	30	HJEC	
Cc1nc(-c2ccccc2)sc1C(=O)O/N=C(\N)c1ccc(C(F)(F)F)cc1	4394500	NWHQLANTANEGKH-UHFFFAOYSA-N	405.401	4.615	30	30	HJEC	
CCCCCCCC/C=C/CCCCCCCC(=O)OCCN(CCO)CCO	111393863	FTJUZCBLWZLXFR-MDZDMXLPSA-N	413.643	4.854	30	30	HJEC	
Cc1c(C)c(C)c(S(=O)(=O)Nc2cc(-c3ccccc3)nn2CCC#N)c(C)c1C	4297029	VJTJPQNBXKNZHI-UHFFFAOYSA-N	422.554	4.807	30	30	HJEC	
FC(F)=C(F)O[C@]1(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@@]1(F)C(F)(F)F	238790433	ODICQQXTKDJYND-ZPLJKJSBSA-N	410.057	4.757	30	30	HJEC	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O/N=C(/N)c1c(Cl)cccc1Cl	12369572	ANMMCPAPKUWFEG-QMMMGPOBSA-N	422.095	4.931	30	30	HJEC	
C=CC(=O)OCC[N+](CC)(CC)C[C@@H](O)COCCCCCCCCCCCC	111900205	BFLQPRZBKZLMSC-HSZRJFAPSA-N	414.651	4.871	30	30	HJEC	
C[C@]1(C(=O)O)CC[C@@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O	215737580	QAIZIZYZPQNNFS-SSPJDGACSA-N	423.553	4.873	30	30	HJEC	
O=S(=O)(c1ccc(Cl)cc1)n1ccc(-c2ccc(C#Cc3ccccc3)s2)n1	1039394	LEBSAAQXWFPNOZ-UHFFFAOYSA-N	424.934	4.902	30	30	HJEC	
CSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c12	20458741	MHQZIGLIBLBXKU-UHFFFAOYSA-N	409.323	4.592	30	30	HJEC	
CCOC(=O)/C(=N\Nc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1	95626677	PVCCIGWUJUBDNK-XLNRJJMWSA-N	411.310	4.686	30	30	HJEC	
CON=CC(=CNc1ccc(C(=O)OC)cc1)c1ncc(C(F)(F)F)cc1Cl	2265276478	IVGHKVQCXUVCJW-UHFFFAOYSA-N	413.783	4.626	30	30	HJEC	
C#C[C@]1(OC(=O)CC)C[C@@H]2CC[C@H]3[C@@H]4CC[C@](C#C)(OC(=O)CC)[C@@]4(C)CC[C@@H]3[C@H]2C1	223588330	JJKGZDJEKZMGTD-DAPFTEBUSA-N	424.581	4.899	30	30	HJEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H]1COB(c2ccccc2)O1	195753314	BGBOWOAQYDZQBP-CKTQEZDFSA-N	418.386	4.945	30	30	HJEC	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	4215535	CGBCCZZJVKUAMX-DFXBJWIESA-N	402.918	4.528	30	30	HJEC	biogenic,in-man
Cn1c2ccccc2c2nnc(N/N=C/c3ccc(OCc4ccccc4)cc3)nc21	5331213	LPUHRXOUJDTJFI-MFKUBSTISA-N	408.465	4.542	30	30	HJEC	
CCOC(=O)c1c(NC=C2C(=O)CC(c3cccs3)CC2=O)sc(C)c1C	1038484	DPZWHJPESQXEOD-UHFFFAOYSA-N	403.525	4.615	30	30	HJEC	
N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1	4322942	NVRRJENQFCLPBN-UHFFFAOYSA-N	403.818	4.911	30	30	HJEC	
N#CCC[P+](CCC#N)(CCC#N)CC[P+](CCC#N)(CCC#N)CCC#N	5178892	ZVMPJYOXBKFDPO-UHFFFAOYSA-N	414.434	4.504	30	30	HJEC	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)C[C@@H]3O[C@@]321	119408856	OQMUOVSEPOBWMK-UBYANKAOSA-N	422.521	4.893	30	30	HJEC	biogenic
C[C@@H](C(=O)c1ccc(-c2ccccc2F)cc1)N1CCN(c2ccc(C#N)cc2)CC1	35590093	FSNKZASDKGYVEA-IBGZPJMESA-N	413.496	4.758	30	30	HJEC	
N#Cc1ccc(Oc2ccc(C=NOC(=O)c3cccc(C(F)(F)F)c3)cn2)cc1	254701362	ABIYMMAZFMIMLD-UHFFFAOYSA-N	411.339	4.955	30	30	HJEC	
C[C@@H](Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)C=CN(C)C	2265279234	RMCUCRSMTVLFCC-CYBMUJFWSA-N	412.839	4.756	30	30	HJEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1	38611774	OSPYUOYEOOYDPK-NVRZZMOUSA-N	408.538	4.716	30	30	HJEC	
O=C(ON=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(F)cccc1F	254309637	BHBFPWGEQJNWRL-LBPRGKRZSA-N	419.340	4.652	30	30	HJEC	
CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2ccccc2)c1C#N	3046175	MEOVDLUTPSNCGK-UHFFFAOYSA-N	417.490	4.842	30	30	HJEC	
COc1ccc(C=CC(=O)c2ccc(OC(=O)c3cccs3)cc2)c(OC)c1OC	2265279563	WCUWYJGOMIXYIU-UHFFFAOYSA-N	424.474	4.889	30	30	HJEC	
CCCCCCCCCCCCCCCCOC(=O)[C@@H](CC(=O)O)S(=O)(=O)O	111874761	YPDAPDJFLCYFAL-GOSISDBHSA-N	422.584	4.742	30	30	HJEC	
Cc1noc(-c2ccc(Cl)cc2)c1C(=O)O/N=C(/N)c1ccc(C(F)(F)F)cc1	12369690	NNBBFXMCWFZIAD-UHFFFAOYSA-N	423.778	4.800	30	30	HJEC	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1	1048809	FZDNUAJUNQNBJK-UHFFFAOYSA-N	412.898	4.825	30	30	HJEC	
COC(=O)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2)n1-c1ccc(F)cc1	4363633	ZVSXMLPUEUVHRP-BRJLIKDPSA-N	405.351	4.868	30	30	HJEC	
CC(=O)C(=CNc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1	2265279819	ISEJVMYUSNOGGC-UHFFFAOYSA-N	404.702	4.963	30	30	HJEC