smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ON=Cc1cccc([N+](=O)[O-])c1	254343390	OUFXPSJLFBYWIS-UHFFFAOYSA-N	403.753	4.542	0	30	HJAC	
CC(C)(C)C(=O)Nc1nc(NC(=O)C(C)(C)C)nc(-c2ccccc2C(F)(F)F)n1	1044850	LZUZLLWSKVALHA-UHFFFAOYSA-N	423.439	4.527	0	30	HJAC	
CCCc1c(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cnn1-c1ccccc1	1031182	GLQKUWIKCKBSIN-UHFFFAOYSA-N	424.932	4.567	0	30	HJAC	
COc1cccc(Cl)c1NC(=O)N1CCN(c2cc(C)nc3ccccc23)CC1	4324324	VWTJMQOMKFZCEP-UHFFFAOYSA-N	410.905	4.559	0	30	HJAC	
CN(C)C=NC(=O)[C@@H](c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl	254737651	MJJRVVZTAMLJLH-AWEZNQCLSA-N	404.219	4.656	0	30	HJAC	
CCC(=O)N(c1ccccc1)C1CCN(C[C@@H]2C[C@H]2C(=O)c2ccc(F)cc2)CC1	3601587	GUZNLZUZPFZNSV-WMZHIEFXSA-N	408.517	4.552	0	30	HJAC	
CC(C)(C)SCCSCCS(=O)(=O)CCSCCSC(C)(C)C	4323489	BSNAQDRBBXTBLJ-UHFFFAOYSA-N	418.781	4.931	0	30	HJAC	
Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cnccc1C(F)(F)F	1035839	ROIJMAYXBGSVHD-UHFFFAOYSA-N	412.824	4.524	0	30	HJAC	
Cc1nn(-c2ccccc2)cc1[C@H]1C=C(c2ccc(Cl)cc2)N=C2SCC(=O)N21	12340655	GXNFWFZAHOYYEE-HXUWFJFHSA-N	420.925	4.861	0	30	HJAC	
CSc1nc2c(Cl)cccc2c2c1c(=O)n(Cc1ccccc1Cl)n2C	1039937	RIONTGKHGGVJBM-UHFFFAOYSA-N	404.322	4.965	0	30	HJAC	
O=C(O)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	21304344	SRQDSNFQLLPHSD-CYBMUJFWSA-N	422.350	4.837	0	30	HJAC	
O=C(C[C@H]1SC(Nc2cccc(F)c2)=NC1=O)Nc1cc(Cl)ccc1Cl	1048616	PNBBTGCZBOUVFZ-CQSZACIVSA-N	412.273	4.571	0	30	HJAC	
O=C(CSc1nncn1-c1ccc(OCc2ccccc2)cc1)Nc1ccccc1	1035881	ZNMXGXGZRUKIRZ-UHFFFAOYSA-N	416.506	4.577	0	30	HJAC	
Cc1onc(-c2ccccc2)c1C(=O)N1OC[C@H]2COc3ccc4ccccc4c3[C@H]21	33916318	ZFMDFIWEWSAFSI-KOSHJBKYSA-N	412.445	4.941	0	30	HJAC	
CCOc1ccc(C=CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1	2265279599	CYRKBHUOQPGQOV-UHFFFAOYSA-N	405.325	4.754	0	30	HJAC	
O=C1OC2(c3ccccc31)c1ccc(O)c(Cl)c1Oc1c2ccc(O)c1Cl	5934707	WLHLYHWMNUCWEV-UHFFFAOYSA-N	401.201	4.973	0	30	HJAC	
CC(C)C(=O)ON=Cc1c(C(F)(F)F)nn(C)c1Sc1ccc(Cl)cc1	254397719	GQXUUOIYRWIRGC-UHFFFAOYSA-N	405.829	4.777	0	30	HJAC	
CCCCC/C=C/C(=O)NCCSSCCNC(=O)/C=C/CCCCC	5819953	DQXKOHDUMJLXKH-PHEQNACWSA-N	400.654	4.873	0	30	HJAC	
Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1	1043865	YGSFIYKSZYUKKN-UHFFFAOYSA-N	412.338	4.585	0	30	HJAC	
CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)COC)ccc12	1044924	ZJVDOBAFVPEOBJ-UHFFFAOYSA-N	418.848	4.681	0	30	HJAC	
O=C(O)CC(F)(F)C1=C([N+](=O)[O-])/C(=C/c2ccc(Cl)cc2Cl)[C@H](F)C=C1	299754697	ICALEVNTVRBXBL-ZQNFCJTASA-N	408.159	4.926	0	30	HJAC	
Cc1cccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1C	44320772	DGFWPHOIYSZHRN-XMMPIXPASA-N	415.489	4.838	0	30	HJAC	
CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@H]2CN1C(=O)C12CC3CC(CC(C3)C1)C2	4394967	UCSJJQOXQUDCQH-YJFBYJGHSA-N	400.607	4.525	0	30	HJAC	
Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21	118416126	KKJAWJDSYSWDII-UHFFFAOYSA-N	408.361	4.523	0	30	HJAC	
C[C@H](O)CCCN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1	22460984	HNDCRAGGAIUWOA-LAUBAEHRSA-N	417.018	4.867	0	30	HJAC	
C[C@H](CC(=O)Oc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1	1034978	QFBQSIRUCJRVMZ-LLVKDONJSA-N	406.809	4.517	0	30	HJAC	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCc2ccccc21	1036433	VKNCGPPIGJAVBH-UHFFFAOYSA-N	406.507	4.593	0	30	HJAC	
CCCC[Sn](CCCC)(CCCC)c1ncnn1C(C)C	715523619	ZIIWTFKOHUGDAX-UHFFFAOYSA-N	400.199	4.915	0	30	HJAC	
Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCc1ccc(Cl)cc1	1039972	XJTLIKHTTHOPIL-UHFFFAOYSA-N	418.975	4.633	0	30	HJAC	
Cc1onc(-c2ccccc2)c1C(=O)N1OC[C@@H]2COc3ccc4ccccc4c3[C@H]21	33916319	ZFMDFIWEWSAFSI-UUOWRZLLSA-N	412.445	4.941	0	30	HJAC	
O=C(Nc1c(Br)c(C2CC2)nn1-c1ccccc1)C(Cl)(Cl)Cl	1037303	ACIOEOYCEYRAEV-UHFFFAOYSA-N	423.525	4.821	0	30	HJAC	
C[C@@H]1CN(c2ccccc2OC(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@@H](C)O1	4362229	LNCSFNLVGSHYQH-ZIAGYGMSSA-N	410.392	4.810	0	30	HJAC	
COc1cc([C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC	1024723	AJRKLBLBBHOORZ-OAHLLOKOSA-N	410.310	4.832	0	30	HJAC	
CCCCOC(=O)c1ccc(-n2nc(OCCN(CC)CC)c3ccccc32)cc1	5514059	GEGOSYSUUBBOQB-UHFFFAOYSA-N	409.530	4.703	0	30	HJAC	
FC(F)(F)c1cc(-c2nc(CSc3ncccn3)no2)cc(C(F)(F)F)c1	1042922	HSBKOCVBNAJCKW-UHFFFAOYSA-N	406.311	4.857	0	30	HJAC	
O=C(Nc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1)c1ccc(Cl)cc1	1044990	KUEVAVSEQYJVOV-UHFFFAOYSA-N	422.840	4.671	0	30	HJAC	
CCOC(=O)c1nn(-c2ccccc2Cl)cc(Sc2ccc(Cl)cc2)c1=O	1047900	SRKVILWFQCPECN-UHFFFAOYSA-N	421.305	4.867	0	30	HJAC	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@@H]1c1ccc(OCc2ccccc2F)cc1	725239941	JVBFPONHOVAZKP-UXHICEINSA-N	415.461	4.930	0	30	HJAC	
CC(C)=CC(=O)O[C@@H]1[C@H](O)C2=C[C@](O)(C(C)C)CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@@H]12	257462229	KEENXIBOPJRZDN-FCMWVKKZSA-N	404.591	4.795	0	30	HJAC	
CCOC(=O)c1nn(-c2cccc(Cl)c2)cc(Sc2ccc(Cl)cc2)c1=O	1047901	YIMLIXJDFKTWEC-UHFFFAOYSA-N	421.305	4.867	0	30	HJAC	
O=C(CN1C(=O)/C(=C/c2ccccc2Cl)N=C1c1ccccc1)c1ccccc1	1036405	FYRWNUWDHBSUQF-QNGOZBTKSA-N	400.865	4.853	0	30	HJAC	
CCOC(=O)CSc1nccc(-c2sc(-c3ccc(Cl)cc3)nc2C)n1	1043491	WBMPTTYIFWYERO-UHFFFAOYSA-N	405.932	4.884	0	30	HJAC	
C[C@H](C(=O)O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1	2505569	SUNFOFCQKNOUIT-QMHKHESXSA-N	401.462	4.987	0	30	HJAC	
CC(C)(C)OC(=O)N1CCCC[C@@H]1CNC(=S)Nc1cccc(C(F)(F)F)c1	888084920	QDEXYTUIMFZENN-OAHLLOKOSA-N	417.497	4.781	0	30	HJAC	
CCCCOC(=O)c1ccc(-n2nc(OCCN3CCCCC3)c3ccccc32)cc1	5514060	WNFPNMLOMZOGLE-UHFFFAOYSA-N	421.541	4.847	0	30	HJAC	
CCc1nc2c3cc(OC)c(OC)cc3nc(SCC=Cc3ccccc3)n2n1	2265276322	SZLHYWGOKHIPFS-UHFFFAOYSA-N	406.511	4.663	0	30	HJAC	
CC(C)Cc1ccc([C@@H](C)C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	20224052	PKVWLAZMWYDPCN-QGZVFWFLSA-N	419.491	4.751	0	30	HJAC	
Cc1c(C)c(C)c(S(=O)(=O)Oc2ccccc2N2C[C@H](C)O[C@H](C)C2)c(C)c1C	13282667	HYSNJDGAQQGPKI-GASCZTMLSA-N	417.571	4.610	0	30	HJAC	
CC(C)(C)OC(=O)N1CCCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1	1023429	QTBGEKIXSUCHIF-UHFFFAOYSA-N	404.363	4.633	0	30	HJAC	
CCO[C@H]1c2ccc(OC)cc2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21	96328305	MFVAWXIALSXPKB-DEOSSOPVSA-N	423.534	4.838	0	30	HJAC	
O=S(=O)(Nc1cccc(CCc2ccccn2)c1)c1cc(Cl)ccc1Cl	1024890	DYCQUAOZXPKXNF-UHFFFAOYSA-N	407.322	4.974	0	30	HJAC	
O=C(O)C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1	723272566	VQUQFRAHYHSLAP-LJQANCHMSA-N	415.489	4.859	0	30	HJAC	
CCCNC(=O)Nc1ccc(Oc2nc(Cl)nc3c(OC)c(OC)ccc23)cc1	263583901	DKGOXFVELHEOBR-UHFFFAOYSA-N	416.865	4.624	0	30	HJAC	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1	118912714	HPNPWGLKVZAMPM-GPTMTGTBSA-N	410.554	4.508	0	30	HJAC	
CC1=C2C[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]2C[C@@H]2O[C@@H]3C[C@H](C)CN[C@@H]3[C@H](C)[C@@H]12	504345501	AROKXPQLAKZWRT-UNVRNSRGSA-N	411.630	4.858	0	30	HJAC	biogenic
c1cc(-c2c[nH]c([C@H]3CCCN3)n2)ccc1-c1ccc(-c2cnc([C@H]3CCCN3)[nH]2)cc1	59156721	UXYVOBIJTHABEM-FGZHOGPDSA-N	424.552	4.983	0	30	HJAC	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	97743728	GRQROVWZGGDYSW-FHLMXARESA-N	406.607	4.566	0	30	HJAC	in-vitro
O=S(=O)(Cc1noc(-c2cc(Cl)cc(Cl)c2)n1)c1ccc(Cl)cc1	1047418	UQQGEKIDJGELNA-UHFFFAOYSA-N	403.674	4.671	0	30	HJAC	
O=C(O)C[C@]1(CNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]2CC[C@H]1C2	723248557	PVPYLAAFXFNMOR-TZPNTHKFSA-N	405.494	4.806	0	30	HJAC	
O=C(Nc1ccc(Cl)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1	3137723	CGLRBLHZWFLAOH-UHFFFAOYSA-N	407.326	4.957	0	30	HJAC	
O=C(O)c1c(F)ccc2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	725240908	LHGYBZAADYHEGG-UHFFFAOYSA-N	417.436	4.831	0	30	HJAC	
C[C@H](Cc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)O	1535645833	NRKLYILSOMRTJK-QGZVFWFLSA-N	415.489	4.989	0	30	HJAC	
Cc1c(C(=O)N(Cc2ccccc2)Cc2cccnc2)cnn1-c1ccc(F)cc1	1030524	HGHDJRDSRGIDQI-UHFFFAOYSA-N	400.457	4.557	0	30	HJAC	
O=C(O)C[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F	382053905	NNKGZCPJUSUNKS-CYBMUJFWSA-N	407.388	4.568	0	30	HJAC	
COc1cc(NC(=O)[C@H](/N=N/c2ccc(Cl)cc2C)C(C)=O)c(OC)cc1Cl	111391731	NEPSDTXFAQMVCI-IUBFCHALSA-N	424.284	4.999	0	30	HJAC	
COc1ccc(-n2ncc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C)cc1	1035605	CKSWTNSSSKISQY-UHFFFAOYSA-N	406.364	4.732	0	30	HJAC	
O=c1oc(-c2ccc(Cl)cc2Cl)nc2ccc(I)cc12	1046114	YHCJMFWMMXTBLC-UHFFFAOYSA-N	418.017	4.766	0	30	HJAC	
Fc1ccccc1-n1c(CCc2nc(-c3ccc(Cl)cc3)no2)n[nH]c1=S	1033215	KAMZAESXPLRZFE-UHFFFAOYSA-N	401.854	4.558	0	30	HJAC	
CCc1ccc2[nH]c(C(=O)Nc3ccc(I)cc3F)cc2c1	1040344	GFEIYEXUZGHBJW-UHFFFAOYSA-N	408.214	4.726	0	30	HJAC	
C[C@H]1CN(c2ccccc2OC(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@H](C)O1	4362227	LNCSFNLVGSHYQH-KBPBESRZSA-N	410.392	4.810	0	30	HJAC	
CC[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)c1ccccc1	226772210	FJBCXMZGTLZLFP-VWLOTQADSA-N	401.462	4.915	0	30	HJAC	
COc1ccc([C@H]2c3ccsc3CCN2S(=O)(=O)c2ccc(Cl)cc2)cc1	12368885	MCDSMNOMBMMJCG-FQEVSTJZSA-N	419.955	4.747	0	30	HJAC	
O=C(CSc1nnnn1-c1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1	1046118	GCNCSVBSDWYJCX-UHFFFAOYSA-N	406.898	4.958	0	30	HJAC	
COc1cc(NC(=O)[C@@H](/N=N/c2ccc(Cl)cc2C)C(C)=O)c(OC)cc1Cl	111391726	NEPSDTXFAQMVCI-FTGFMQHASA-N	424.284	4.999	0	30	HJAC	
Cc1cccc(Cl)c1NC(=O)N1CCCN(c2ncccc2C(F)(F)F)CC1	20405936	BONWQEDRSYTVPX-UHFFFAOYSA-N	412.843	4.806	0	30	HJAC	
O=C(Cn1cnc2ccccc21)N[C@@H]1CCN(Cc2ccccc2)[C@H](c2ccccc2)C1	2265362249	STLXTIUBQNNKEI-BVAGGSTKSA-N	424.548	4.558	0	30	HJAC	
Cc1noc(C)c1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1	12369101	LAHVQXKWWOOVLX-UHFFFAOYSA-N	418.297	4.767	0	30	HJAC	
COc1ccccc1C(=O)NC(Nc1ccc(C)cc1)(C(F)(F)F)C(F)(F)F	1036958	JFHHQPATUFLINN-UHFFFAOYSA-N	406.326	4.666	0	30	HJAC	
O=C(O)c1ccc(C2(F)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1	1535541744	VQQKTEHXKCEMHV-UHFFFAOYSA-N	417.436	4.814	0	30	HJAC	
CCN(C(=O)C(Cc1ccccc1)C(=O)N(CC)c1ccccc1)c1ccccc1	3126176	PEIYGLLYYNFKES-UHFFFAOYSA-N	400.522	4.952	0	30	HJAC	
O=C(Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F)C(Cl)(Cl)Cl	3134055	QGDGONMKYVXBBK-UHFFFAOYSA-N	404.521	4.955	0	30	HJAC	
O=C(Nc1cc(F)ccc1F)N1CCN(c2ccnc3cc(Cl)ccc23)CC1	4324524	WQNXDPSFRDRMAE-UHFFFAOYSA-N	402.832	4.521	0	30	HJAC	
CCCC[Sn](CCCC)(CCCC)c1cc(C(=O)OC)no1	685939201	SZIZAXICPQEVPR-UHFFFAOYSA-N	416.150	4.517	0	30	HJAC	
CCOc1ccc(Br)cc1C=NNC(=O)c1ccc(C(F)(F)F)cc1	254515268	YYEYQGXTIHZKTO-UHFFFAOYSA-N	415.209	4.631	0	30	HJAC	
Cc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccc2c(c1)OCCO2	1035891	YAIKUQWYELMMIU-UHFFFAOYSA-N	408.310	4.946	0	30	HJAC	
Cc1c(C(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc2ccccc12	4324538	YCBDYTOOKOIEQJ-UHFFFAOYSA-N	419.472	4.628	0	30	HJAC	
CCC(=O)N(c1ccccc1)C1CCN(C[C@H]2C[C@H]2C(=O)c2ccc(F)cc2)CC1	3601584	GUZNLZUZPFZNSV-AUSIDOKSSA-N	408.517	4.552	0	30	HJAC	
COc1ccc(-n2c(-c3cccc(OC)c3)cs/c2=N\Cc2cccnc2)cc1	4693555	VSDBFSFTIQMYPV-BZZOAKBMSA-N	403.507	4.719	0	30	HJAC	
Cc1nc(SCc2c(Cl)cccc2Cl)nc(OC(=S)N(C)C)c1C	1044470	NFEISCQYQUSUPN-UHFFFAOYSA-N	402.372	4.918	0	30	HJAC	
O=CC(=NNc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(Br)cc1	254870627	ZEFCSGSZLAJTOI-UHFFFAOYSA-N	400.059	4.606	0	30	HJAC	
COC(=O)C(=CNc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1	2265279520	FWBVAAMSRZXYQI-UHFFFAOYSA-N	407.919	4.538	0	30	HJAC	
Cc1nn(Cc2ccc(C(=O)Oc3ccc(Cl)cc3)o2)c(C)c1Br	1039276	KCYNQBNOTLSDHS-UHFFFAOYSA-N	409.667	4.776	0	30	HJAC	
CCn1nc(C)c(Br)c1-c1nc(-c2cccc(C(F)(F)F)c2)no1	1047026	CEPKDSJFJPLWHF-UHFFFAOYSA-N	401.186	4.710	0	30	HJAC	
CCC(=O)N(c1ccccc1)C1CCN(C[C@@H]2C[C@@H]2C(=O)c2ccc(F)cc2)CC1	3601592	GUZNLZUZPFZNSV-CVDCTZTESA-N	408.517	4.552	0	30	HJAC	
O=C1c2ccccc2[C@]2(c3ccccc3)N1CCN2C(=S)Nc1cccc(Cl)c1	1025216	IDLVOBUZQSGEAP-HSZRJFAPSA-N	419.937	4.710	0	30	HJAC	
CC(=O)c1sc(SCCS(=O)(=O)c2ccccc2)c2c1CC(C)(C)CC2=O	1038530	CTIKLOYSFXVSDR-UHFFFAOYSA-N	422.593	4.672	0	30	HJAC	
Cc1cc(C(=O)NCCc2cn(CCC(C)C)c3ccccc23)c2c(C)noc2n1	888088324	LFLFUIISOWPSIB-UHFFFAOYSA-N	404.514	4.813	0	30	HJAC	
CN(C)C=C(C(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1	6183440	LLDCBHDXKHLXJF-UHFFFAOYSA-N	418.729	4.706	0	30	HJAC	
COc1cc(Br)c(O)c(C=NNc2ncc(C(F)(F)F)cc2Cl)c1	254800616	WTYGVLGXEGZSJX-UHFFFAOYSA-N	424.604	4.677	0	30	HJAC	
C[C@H](C(=O)O)c1cccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1	1535645790	LSXXSCCTUORMIS-INIZCTEOSA-N	401.462	4.913	0	30	HJAC	
O=C(O)CCc1ccc(F)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1O	2265362089	FMVUYMAWSSDTEP-UHFFFAOYSA-N	421.424	4.910	0	30	HJAC	
CC(C)(C)OC(=O)N1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)CC1	1030025	FTCYRWPEHDVCJP-UHFFFAOYSA-N	402.322	4.762	0	30	HJAC	
O=C(CSc1ccccn1)Nc1ccccc1Sc1nccc(C(F)(F)F)n1	1048351	WMCPWBQVCRPMJJ-UHFFFAOYSA-N	422.457	4.772	0	30	HJAC	
COc1ccccc1C=C(C(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1	2265241374	IWPTTYFODRIDFC-UHFFFAOYSA-N	416.496	4.724	0	30	HJAC	
Cc1onc(-c2ccccc2)c1C(=O)N1OC[C@H]2COc3ccc4ccccc4c3[C@@H]21	1385612	ZFMDFIWEWSAFSI-HOYKHHGWSA-N	412.445	4.941	0	30	HJAC	
CCOC(=O)c1sc(-c2ccccc2)nc1CSc1nnc(SC)s1	2150524	VKDLJIDTYMLYNG-UHFFFAOYSA-N	409.583	4.853	0	30	HJAC	
CC(C)Cc1ccc(C(=O)[C@H](C)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	20421559	LQLKKXZJZVVRIS-KRWDZBQOSA-N	419.491	4.692	0	30	HJAC	
CC(C)c1ccc(S(=O)(=O)Nc2ncccc2OCc2cc(F)cc(F)c2)cc1	1043451	HAZLTIUROMCAPT-UHFFFAOYSA-N	418.465	4.863	0	30	HJAC	
Cc1cccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1	20223992	FMMOMEAUZKFETE-UHFFFAOYSA-N	414.884	4.581	0	30	HJAC	
O=C(O)c1cc(F)cc2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	685939396	MDNWHPASXBTBRR-UHFFFAOYSA-N	417.436	4.831	0	30	HJAC	
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(OC)cnc32)CC1	22062296	XIUQXOBEGLVYPC-UHFFFAOYSA-N	412.917	4.896	0	30	HJAC	in-vitro
CC(C)CCn1cc(CCNC(=O)Cc2ccc3c(c2)OCCCO3)c2ccccc21	888088280	FSQOOUCSTVDJOA-UHFFFAOYSA-N	420.553	4.750	0	30	HJAC	
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(-c2cc(C(F)(F)F)on2)s1	1040077	PIEMHZVQZOXBAI-UHFFFAOYSA-N	408.810	4.876	0	30	HJAC	
CCOC(=O)N1CCC(C(=O)c2nccn2C(c2ccccc2)c2ccccc2)CC1	21987872	HTRWASOYCOUDDY-UHFFFAOYSA-N	417.509	4.572	0	30	HJAC	
CC(C)(C)c1ccc(-c2cc(NS(=O)(=O)c3ccccc3)c(C(N)=O)s2)cc1	1027772	SIBQSUMQVXYJMB-UHFFFAOYSA-N	414.552	4.612	0	30	HJAC	
Cn1ncc2cc(Oc3ccc(N)cc3F)c(-c3cnn(C(=O)OC(C)(C)C)c3)cc21	114380152	UZBYXBPZESUCBE-UHFFFAOYSA-N	423.448	4.734	0	30	HJAC	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C	139287151	OKPBKPSSYICCDG-FDQNVUFUSA-N	406.607	4.566	0	30	HJAC	
COC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@H]1/C=C/[Si](C)(C)C	238790536	DJGUTWZGAKTGSA-NQTOKDONSA-N	413.587	4.524	0	30	HJAC	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	90214394	GRQROVWZGGDYSW-LWNNJCQBSA-N	406.607	4.566	0	30	HJAC	
CC(C)(C)OC(=O)n1cc(I)c2cccc(Br)c21	307023272	HJZMUBJOLFKLDA-UHFFFAOYSA-N	422.060	4.792	0	30	HJAC	
CCCCCCOC(=O)c1ccccc1O[C@@H](C)c1c(C(=O)O)ccc(O)c1OC	96347083	DLEMQHGVYLYPLD-HNNXBMFYSA-N	416.470	4.976	0	30	HJAC	
CCCCCc1ccc([C@@H](O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	20421565	JGROZIFVYBSKPD-NRFANRHFSA-N	421.507	4.689	0	30	HJAC	
CC(C)Cc1ccc([C@H](C)C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	20224054	PKVWLAZMWYDPCN-KRWDZBQOSA-N	419.491	4.751	0	30	HJAC	
O=c1c2cc(-c3ccccc3)sc2n(Cc2ccccc2)c(=O)n1-c1ccccc1	4335477	DWELWFVASHKKPB-UHFFFAOYSA-N	410.498	4.929	0	30	HJAC	
COc1cc(C=NNc2ccc(C(=O)O)cc2)ccc1OCc1cnc(Cl)s1	254514324	PRHQNEQVDQLMFR-UHFFFAOYSA-N	417.874	4.528	0	30	HJAC	
Cc1c(C(=O)NCCSCc2ccc(F)cc2)cnn1-c1ccc(Cl)cc1	4324677	XKCVRKSSICQQMC-UHFFFAOYSA-N	403.910	4.636	0	30	HJAC	
Cc1nn(-c2ccc(F)cc2F)c(OCC(F)(F)F)c1CNC1CCCCC1	536555957	RCEQKTKPHKZEPM-UHFFFAOYSA-N	403.395	4.822	0	30	HJAC	
O=C(NC[C@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21	95749324	LPKIKUCASWEZBA-KRWDZBQOSA-N	419.452	4.608	0	30	HJAC	
FC(F)(F)c1cc(Cl)c(-n2cc(I)cn2)c(Cl)c1	138020713	QZYQAIOYFUXUSX-UHFFFAOYSA-N	406.960	4.803	0	30	HJAC	
Fc1cccc(Cl)c1CN1CCCN(C(=S)NC2CCCCCCC2)CC1	4299388	IDGZXMBNUIFSEO-UHFFFAOYSA-N	412.018	4.974	0	30	HJAC	
COC(=O)C1=C(Nc2ccccc2NC(=O)c2cccc(C(F)(F)F)c2)CSC1	1032499	CMMNVGHUIDVAPY-UHFFFAOYSA-N	422.428	4.544	0	30	HJAC	
COC(=O)N[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)OC)CC[C@]4(C)[C@@H]3CC[C@]12C	33901843	SNEOTXIRBDTHNR-QJBXRSQYSA-N	407.551	4.905	0	30	HJAC	
COc1ccc(Oc2ccc(C(F)(F)F)c(NC(=O)[C@@H]3CC[C@@H]3C(=O)O)c2)cc1	4324274	RIZPTYIKLAAVSJ-CABCVRRESA-N	409.360	4.556	0	30	HJAC	
CC1=C2C[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]2C[C@@H]2O[C@@H]3C[C@H](C)CN[C@@H]3[C@H](C)[C@H]12	504345502	AROKXPQLAKZWRT-UTABWMIWSA-N	411.630	4.858	0	30	HJAC	biogenic
COC(=O)c1sc(-c2cccs2)cc1NS(=O)(=O)c1ccc(Cl)cc1	1027848	ZHIBPYLPGLBQFS-UHFFFAOYSA-N	413.929	4.717	0	30	HJAC	
CC(C)CC(=O)ON=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21	254838960	QNXMBAMYXRKVBZ-UHFFFAOYSA-N	405.281	4.834	0	30	HJAC	
O=C1c2ccccc2C(=O)c2cc(CC=NOCc3ccc(F)cc3Cl)ccc21	254516357	UQTPJVORGFOEGJ-UHFFFAOYSA-N	407.828	5.000	0	30	HJAC	
O=C(O)c1ccccc1C(=O)N(Cc1cccnc1)Cc1ccc(Cl)cc1Cl	1042889	PNAGYTNKBPIPIV-UHFFFAOYSA-N	415.276	4.929	0	30	HJAC	
COC(=O)[C@@H](Cc1csc2ccc(Cl)cc12)NC(=O)c1ccc(Cl)cc1	1039927	XOPJORYFDQDYGZ-MRXNPFEDSA-N	408.306	4.722	0	30	HJAC	
Cn1nc(-c2ccc(S(=O)(=O)Oc3ccc(Cl)cc3)s2)cc1C(F)(F)F	2152996	GMGIXMGXJFLWRR-UHFFFAOYSA-N	422.837	4.589	0	30	HJAC	
Fc1cccc(Cl)c1CSC1=NCN(Cc2c(F)cccc2Cl)CN1	4300036	KEYWBFRDNZKFCL-UHFFFAOYSA-N	402.297	4.881	0	30	HJAC	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C	140427433	OKPBKPSSYICCDG-TYQPBDELSA-N	406.607	4.566	0	30	HJAC	
Cc1nc([C@@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)sc1C(=O)O	725240659	UVWNHNRXQAIGOU-CYBMUJFWSA-N	408.479	4.749	0	30	HJAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@@](C(=O)O)(c2ccccc2)C1	725240806	FVFFPLGHXAYVTG-SANMLTNESA-N	413.473	4.664	0	30	HJAC	
CSc1scc(NC(=O)Nc2cccc(Cl)c2)c1S(=O)(=O)C(C)C	1040024	JIOFIBNEICNKGS-UHFFFAOYSA-N	404.966	4.950	0	30	HJAC	
O=S(=O)(Nc1ncccc1OCc1ccc(Cl)c(Cl)c1)c1ccccc1	1043443	IOMYMLBLCBGLGW-UHFFFAOYSA-N	409.294	4.768	0	30	HJAC	
CCOC(=O)COc1ccc2c(C)c(Cc3c(Cl)cccc3Cl)c(=O)oc2c1	2147515	DCXKHAILIVTMNX-UHFFFAOYSA-N	421.276	4.941	0	30	HJAC	
Cc1ccc(C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1	44546680	WUAJTZAECZEGGO-IBGZPJMESA-N	415.489	4.777	0	30	HJAC	
O=C(O)c1cc2c(s1)CCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	142939199	GVXNZCKNIRVXJR-UHFFFAOYSA-N	405.475	4.754	0	30	HJAC	
COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1Cl	1031336	NIQMYTMNRNZOTK-UHFFFAOYSA-N	417.676	4.934	0	30	HJAC	
O=C(Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl	1037555	WMROHEQGAINKJW-UHFFFAOYSA-N	419.138	4.543	0	30	HJAC	
N=c1scc(-c2ccccc2)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1	4299875	BVLIWHRFIJAHOR-UHFFFAOYSA-N	405.445	4.541	0	30	HJAC	
O=C(c1ccc(Cl)cc1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1	13466488	IYNQABUWUIEQOW-UHFFFAOYSA-N	419.834	4.869	0	30	HJAC	
N=c1sn(-c2cc(Cl)cc(Cl)c2)c(=N)n1-c1cc(Cl)cc(Cl)c1	4347682	BLEFMKYWHUOETH-UHFFFAOYSA-N	406.125	4.902	0	30	HJAC	
Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)C(C)(C)C	1028589	XBGQJXDPFKROJT-UHFFFAOYSA-N	404.230	4.853	0	30	HJAC	
c1cc(-c2c[nH]c([C@H]3CCCN3)n2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1	59156718	UXYVOBIJTHABEM-SZPZYZBQSA-N	424.552	4.983	0	30	HJAC	
CC(C)Cc1ccc(C(=O)[C@@H](C)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	20421557	LQLKKXZJZVVRIS-QGZVFWFLSA-N	419.491	4.692	0	30	HJAC	
O=[S@@]1CC[C@H](Nc2nc(-c3ccccc3)nc3scc(-c4ccccc4)c23)C1	78967926	VHNKBVYBWIDNOH-HPGBDJQBSA-N	405.548	4.958	0	30	HJAC	
Cc1ccc(CSc2nnc(-c3ccco3)n2-c2ccc3c(c2)OCCO3)cc1	1035885	DXNBSSJOTWZKGD-UHFFFAOYSA-N	405.479	4.899	0	30	HJAC	
CC(C)CCn1cc(CCNC(=O)c2ccc3c(c2)OCCCO3)c2ccccc21	888088337	MTSXQHBEBORLCV-UHFFFAOYSA-N	406.526	4.821	0	30	HJAC	
O=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)Sc1ccc(Cl)cc1	3083023	SYVIUCUIPKLCGJ-UHFFFAOYSA-N	421.392	4.819	0	30	HJAC	
COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)NCc1ccccc1	1042795	NIYRBPYJGBBHQC-UHFFFAOYSA-N	420.252	4.757	0	30	HJAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)O)(C(F)(F)F)CC1	725240991	PQMGFUTUOIWVTM-UHFFFAOYSA-N	419.399	4.665	0	30	HJAC	
O=C(NCS[C@H]1Oc2ccccc2S1)NCS[C@H]1Oc2ccccc2S1	31373563	KKJFKJBZZXGGNG-IAGOWNOFSA-N	424.594	4.604	0	30	HJAC	
Cc1ccc(COc2ccc(C(=O)NN=Cc3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1	254735210	SRTIEPAWBQCPLF-UHFFFAOYSA-N	423.856	4.900	0	30	HJAC	
CCOP(=O)(OCC)C(CCO[C@@H]1CCCCO1)P(=O)(OCC)OCC	96395107	VTAKXZDAEQKSJW-OAHLLOKOSA-N	416.388	4.778	0	30	HJAC	
Cc1cc(C)cc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1	226771421	KIAHYBHCJZLAKK-HSZRJFAPSA-N	401.462	4.968	0	30	HJAC	
O=S(=O)(c1ccc(Cl)cc1)n1nccc1-c1csc(-c2ccccc2)n1	1047802	JXQWPDMTZJOVNZ-UHFFFAOYSA-N	401.900	4.564	0	30	HJAC	
C[C@H](Oc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1	3131858	KOZOBGXWWCLRSH-JTQLQIEISA-N	409.282	4.890	0	30	HJAC	
Cc1csc(-c2nc(Nc3ccc(CN4CCOCC4)cc3)nc3[nH]ccc23)c1	59151376	PDPDADAQKFRHGW-UHFFFAOYSA-N	405.527	4.571	0	30	HJAC	
Cc1nc2ccccn2c1-c1ccnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1	1031583	VNCGWWNHQGXVPQ-UHFFFAOYSA-N	417.538	4.954	0	30	HJAC	
C[C@@H]1C[C@H](NC(=S)Nc2ccc(I)cc2F)CC(C)(C)C1	1041441	DMDYIBHZVORTCC-PWSUYJOCSA-N	420.335	4.932	0	30	HJAC	
CC(C)(C)c1cc2nc(C(F)(F)F)cc(SCCOC(=O)c3ccccc3)n2n1	12367298	BCRSBUJVCZJGKL-UHFFFAOYSA-N	423.460	4.995	0	30	HJAC	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C	140427582	OKPBKPSSYICCDG-LPBYDPNOSA-N	406.607	4.566	0	30	HJAC	
Cc1ccc(F)cc1CN1CCC(c2nc(-c3ccc(C(F)(F)F)nc3)no2)CC1	19615624	USGQVNBMTPYLJZ-UHFFFAOYSA-N	420.410	4.978	0	30	HJAC	
CC(C)=CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]2CC[C@@](O)(C(C)C)C=C2[C@H]1O	257462231	KEENXIBOPJRZDN-WJUYWWTJSA-N	404.591	4.795	0	30	HJAC	
O[C@@H](CSc1cccs1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	19834687	BSQCPSUSGDEXDQ-JOCHJYFZSA-N	424.635	4.608	0	30	HJAC	
CCO[C@@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](c2ccc(C(=O)O)cc2)C1	223246939	RENRQMCACQEWFC-DENIHFKCSA-N	422.525	4.925	0	30	HJAC	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	4394965	CTPHWSREMOHTQY-ZCNNSNEGSA-N	423.557	4.586	0	30	HJAC	
COc1cccc(-c2nnc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)o2)c1	1044625	NPCHKWWUVOGLKD-UHFFFAOYSA-N	421.478	4.521	0	30	HJAC	
O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1c(F)cccc1Cl	1036274	XNZPJDSQJFNLRS-UHFFFAOYSA-N	402.775	4.587	0	30	HJAC	
Cc1cccc(CN2CCN(CCN[C@H](Cc3ccccc3)c3ccccc3)CC2)c1	22034785	JYMVEUDWEZLGIF-MUUNZHRXSA-N	413.609	4.686	0	30	HJAC	
COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2ccc(Cl)cc2)n1	4394746	RPNIJQWOYJRHPC-UHFFFAOYSA-N	413.886	4.629	0	30	HJAC	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C	118938566	OKPBKPSSYICCDG-BHXNSSJQSA-N	406.607	4.566	0	30	HJAC	
CSc1cc(-c2ccc(F)cc2)nn1S(=O)(=O)c1cccc(C(F)(F)F)c1	1027056	JKDZRHHHZOUXJC-UHFFFAOYSA-N	416.421	4.667	0	30	HJAC	
COC(Cn1c(SCc2ccc(C)cc2)nnc1-c1ccc(Cl)cc1)OC	1031614	IIEHXZKJJMPLCA-UHFFFAOYSA-N	403.935	4.818	0	30	HJAC	
CN(C)[C@@H]1CCCC[C@@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	43220840	NQRCAVZHOLYEBJ-UONOGXRCSA-N	413.431	4.883	0	30	HJAC	
Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1ccco1	1028581	BFDDTHIVJSUWSS-UHFFFAOYSA-N	403.282	4.970	0	30	HJAC	
Cc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(N)=O	114487212	UDIXDQLZMGLDPI-KRWDZBQOSA-N	417.214	4.983	0	30	HJAC	
C[C@@H](C(=O)O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1	44546734	SUNFOFCQKNOUIT-MWTRTKDXSA-N	401.462	4.987	0	30	HJAC	
COc1ccc(C(=O)NC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC1CCCC1	1040094	VAQAHAPERVCTCE-UHFFFAOYSA-N	422.403	4.997	0	30	HJAC	
Cc1ccc(OC[C@H](O)CNc2ccc(Br)c(C(F)(F)F)c2)cc1C	1029959	QBORDPKYKVWNEQ-CQSZACIVSA-N	418.253	4.937	0	30	HJAC	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=S)NCc1ccccc1	1040899	VMALPCLBDQDDHB-UHFFFAOYSA-N	406.351	4.780	0	30	HJAC	
Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2I)cc1	3131826	TVWGPLQUUFDURA-UHFFFAOYSA-N	424.259	4.521	0	30	HJAC	
CC(C)(C)OC(=O)N[C@@H](CSc1ccccc1)CC(=O)OCc1ccccc1	2265383721	WSWSSLHGEPVXAP-GOSISDBHSA-N	401.528	4.806	0	30	HJAC	
O=C(O)CSCC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1	8618305	WDOBHJHDLBOONC-UHFFFAOYSA-N	416.351	4.579	0	30	HJAC	
C[C@@H](C(=O)O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1	44546739	SUNFOFCQKNOUIT-WAIKUNEKSA-N	401.462	4.987	0	30	HJAC	
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(CC)(CO)CO	44709951	ZKAPWSZGZJBXME-QOYCNBSOSA-N	414.627	4.919	0	30	HJAC	
O=C(NC1[C@H]2CC3C[C@H]1CC(C(=O)O)(C3)C2)OCC1c2ccccc2-c2ccccc21	723248645	SJESFUJVOZBSMA-WKBXHPKUSA-N	417.505	4.805	0	30	HJAC	
O[C@@H](CSc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	20421530	FRBYSIBLYIDZCW-XMMPIXPASA-N	418.606	4.547	0	30	HJAC	
COc1ccc2[nH]cc([C@@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)c2c1	238790853	RORBRKCNQOOKFP-QHCPKHFHSA-N	406.507	4.553	0	30	HJAC	
Cc1nc(-c2cnccn2)sc1C(=O)N(Cc1ccccc1)Cc1cccs1	1032942	FKNCNMHGCQMBLL-UHFFFAOYSA-N	406.536	4.813	0	30	HJAC	
CCCC1=NN(C(=O)/C=C/c2cccs2)C(=O)[C@@H]1Cc1c(F)cccc1Cl	1044831	QKBNEOPKPLNGCX-BOLDSZDNSA-N	404.894	4.938	0	30	HJAC	
COc1ccc(OCCNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1	12370087	QXTAAWLLWGYROS-UHFFFAOYSA-N	421.280	4.774	0	30	HJAC	
CCC(=O)N(c1ccc(Br)cc1)C1CCN(CCc2ccccc2)CC1	197122749	UTXQWNZEVFXSIA-UHFFFAOYSA-N	415.375	4.899	0	30	HJAC	
O=S(=O)(c1ccc(Cl)cc1)N(CCc1ccccn1)c1ccc(Cl)cc1	1033033	JMNHGKSIRNFCLL-UHFFFAOYSA-N	407.322	4.826	0	30	HJAC	
COc1ccccc1C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1	1043335	RENONYMQUWREIM-UHFFFAOYSA-N	400.327	4.570	0	30	HJAC	
COc1ccc(C=CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc12	2265279686	SXMOHYLGOSZDAK-UHFFFAOYSA-N	406.913	4.864	0	30	HJAC	
O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1	18183198	BNFVYDIYPKZERB-UHFFFAOYSA-N	419.234	4.761	0	30	HJAC	
COc1ccc(Oc2cccc(Cl)c2CNC(=O)c2ccccc2C(=O)O)cc1	4325135	YHWLXJQTSRCXOA-UHFFFAOYSA-N	411.841	4.769	0	30	HJAC	
O=C(O)CCc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1	146455172	CAAHTEAHTPGWRR-UHFFFAOYSA-N	401.462	4.743	0	30	HJAC	
COc1ccc(Oc2ccc(C(F)(F)F)c(NC(=O)[C@@H]3CC[C@H]3C(=O)O)c2)cc1	4324277	RIZPTYIKLAAVSJ-HUUCEWRRSA-N	409.360	4.556	0	30	HJAC	
COc1cc2c(cc1OC)[C@@H](C)N(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC2	1033242	YVCCNDOWTLUQGI-GFCCVEGCSA-N	410.392	4.754	0	30	HJAC	
O=C(NC[C@@H](Cc1cccc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21	95749323	QZIRURDGMVMQFK-QGZVFWFLSA-N	419.452	4.608	0	30	HJAC	
CN(C)C=NC(=O)[C@H](c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl	254737652	MJJRVVZTAMLJLH-CQSZACIVSA-N	404.219	4.656	0	30	HJAC	
COc1ccnc(-n2cccc2C=NOCc2c(Cl)cccc2Cl)c1C#N	254860901	VLMVTHNASXDMJK-UHFFFAOYSA-N	401.253	4.610	0	30	HJAC	
COc1ccc(C(=O)C=CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	34688995	XGNPCJGDTXWBBJ-UHFFFAOYSA-N	412.533	4.799	0	30	HJAC	
COc1ccc(-n2ncc(C(=O)NCc3ccc(-c4cccs4)cc3)c2C)cc1	1034878	OMFUXPGAXNNKIL-UHFFFAOYSA-N	403.507	4.848	0	30	HJAC	
O=[S@]1CC[C@@H](Nc2nc(-c3ccccc3)nc3scc(-c4ccccc4)c23)C1	78967931	VHNKBVYBWIDNOH-JYRCXFKTSA-N	405.548	4.958	0	30	HJAC	
CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21	2015244	FLGCRGJDQJIJAW-INIZCTEOSA-N	402.585	4.567	0	30	HJAC	endogenous,world
Cc1cccc(Cl)c1NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	20405939	CVDUWYFJJPUIJP-UHFFFAOYSA-N	412.843	4.806	0	30	HJAC	
CSc1sc(C(=O)NC(=O)Nc2ccc(Cl)cc2)c2c1-c1oncc1CC2	12367135	OIVPKVWANGXNLP-UHFFFAOYSA-N	419.915	4.839	0	30	HJAC	
COC(=O)c1sccc1Oc1cc(C(F)(F)F)nc2c(C(=O)OC)scc12	8648513	NEZAMUSKFHIJAM-UHFFFAOYSA-N	417.386	4.742	0	30	HJAC	
O=C(Nc1ccc(Cl)cc1)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1	1503268	TWJOSJKRELOQDB-UHFFFAOYSA-N	406.791	4.821	0	30	HJAC	
CCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1S(=O)(=O)Nc1ccccc1	1047139	CGYGWEVMAIADDI-UHFFFAOYSA-N	419.886	4.886	0	30	HJAC	
CC(C)NC[C@H](COc1cccc2[nH]c3ccccc3c12)OCc1ccc(N)cc1	90156346	GFWKJTCZECKOSA-HXUWFJFHSA-N	403.526	4.866	0	30	HJAC	
CC(C)(C)C(=O)O[C@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O	5351190	JFOCMCPAFDDCKV-GOSISDBHSA-N	405.281	4.698	0	30	HJAC	
O=C(O)C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1	723272565	VQUQFRAHYHSLAP-IBGZPJMESA-N	415.489	4.859	0	30	HJAC	
FC(F)(F)Oc1ccc(OCc2nnc(S)n2-c2ccc(Cl)cc2)cc1	1042384	FKVZBMDUKATCTK-UHFFFAOYSA-N	401.797	4.687	0	30	HJAC	
COc1c(C(=O)O)cc2ccccc2c1Cc1c(OC)c(C(=O)O)cc2ccccc12	5998655	VGNGFRZTSUWCLT-UHFFFAOYSA-N	416.429	4.997	0	30	HJAC	
Clc1cc2ncc(Br)c(Cl)c2cc1I	199769239	UAJBVDCDVFZYIR-UHFFFAOYSA-N	402.844	4.909	0	30	HJAC	
O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Oc2cccnc2)nc1	1044661	BPKWKZKVJIFENB-UHFFFAOYSA-N	403.225	4.538	0	30	HJAC	
CCSc1cc(C(F)(F)F)c(C(=O)N(C)Cc2c(OC)cccc2OC)cn1	1043091	ZJBOCLUNYXHVPX-UHFFFAOYSA-N	414.449	4.502	0	30	HJAC	
CON=C(CS(=O)(=O)Cc1ccccc1Cl)c1ccc(Cl)cc1Cl	254797765	GZUJTINYQUYPAL-UHFFFAOYSA-N	406.718	4.612	0	30	HJAC	
COc1cc2c(cc1OC)[C@H](C)N(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC2	1033241	YVCCNDOWTLUQGI-LBPRGKRZSA-N	410.392	4.754	0	30	HJAC	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240693	WKCRVQGPQFGQNY-YGKZAACZSA-N	405.494	4.901	0	30	HJAC	
Cc1cc(C)c2cc(C(=O)Nc3ccc(I)cc3F)[nH]c2c1	1040342	UWEHPRGNXGCOEZ-UHFFFAOYSA-N	408.214	4.781	0	30	HJAC	
O=C(O)c1ccc2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)CCO2	725240998	QDYKSZOCCFMUKB-UHFFFAOYSA-N	415.445	4.528	0	30	HJAC	
CCOC(=O)c1c(Sc2ccccc2)cnn1C(=O)c1ccc(C(F)(F)F)cc1	1047821	RXXROEGOVSDYLZ-UHFFFAOYSA-N	420.412	4.918	0	30	HJAC	
CCCCCCN(CCCCCC)C(=O)[C@@H]1CCC(=O)N1C(=O)c1ccccc1	5820272	PYZKOIZVQCSZBO-NRFANRHFSA-N	400.563	4.807	0	30	HJAC	
C/C(=C/[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O	1848349925	FCEXZDXNCFNGLR-NMIWIPSGSA-N	411.498	4.732	0	30	HJAC	
Cc1ccc2c(c1)[C@@H](N[S@](=O)C(C)(C)C)C1(CCN(C(=O)OC(C)(C)C)CC1)C2	2265384412	FLTRAMQGVJBRQT-SONOPUAISA-N	420.619	4.661	0	30	HJAC	
O=S(=O)(Nc1ccc(Oc2ccc(F)cc2)nc1)c1ccc(C(F)(F)F)cc1	1023830	CQXMKHRGHBZIOW-UHFFFAOYSA-N	412.364	4.833	0	30	HJAC	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@@H]1CC[C@H]2OC(=O)c1ccccc1	118912715	HPNPWGLKVZAMPM-LOIFCEGPSA-N	410.554	4.508	0	30	HJAC	
C#CCN1C(=O)C(=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc21	254309865	ZCYOVWMWBCEDDG-UHFFFAOYSA-N	412.198	4.808	0	30	HJAC	
CCCCCc1ccc(C(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	4324534	WHHRNCWTVFLJHP-UHFFFAOYSA-N	419.491	4.838	0	30	HJAC	
O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cc(F)c(Br)cc1F	3134063	QLDZRBIIAMQJRF-UHFFFAOYSA-N	424.028	4.996	0	30	HJAC	
O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1	1034003	APBSWLNZEMLWTF-UHFFFAOYSA-N	402.328	4.843	0	30	HJAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@](C(=O)O)(c2ccccc2)C1	725240805	FVFFPLGHXAYVTG-AREMUKBSSA-N	413.473	4.664	0	30	HJAC	
CCc1oc2ccccc2c1[C@@H](O)c1cc(Br)c(C)c(Br)c1	238852702	HDVKSPUZURDZDG-SFHVURJKSA-N	424.132	5.910	0	30	HJAC	
O=S(=O)(Nc1c(F)cc(F)cc1Br)c1ccc(Cl)c(Cl)c1	3137941	NNKLQNNNBJNEAI-UHFFFAOYSA-N	417.058	4.835	0	30	HJAC	
O=[N+]([O-])c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1	139668075	VGEQWXCHXSDDIH-UHFFFAOYSA-N	424.328	4.883	0	30	HJAC	
CCOC(=O)c1nc(-c2ccccc2)sc1-c1ccnn1C(=O)Nc1ccccc1	1048020	OLQZDTGPZKZTOX-UHFFFAOYSA-N	418.478	4.931	0	30	HJAC	
COC(=O)c1sc2ccccc2c1OS(=O)(=O)c1ccc(Cl)c(Cl)c1	2162624	PESQPKRHUGNSRR-UHFFFAOYSA-N	417.291	4.762	0	30	HJAC	
O=C1c2ccccc2[C@@]2(c3ccccc3)N1CCN2C(=S)Nc1cccc(Cl)c1	1025215	IDLVOBUZQSGEAP-QHCPKHFHSA-N	419.937	4.710	0	30	HJAC	
COc1ccc(Oc2ccc(C(F)(F)F)c(NC(=O)[C@H]3CC[C@H]3C(=O)O)c2)cc1	4324278	RIZPTYIKLAAVSJ-LSDHHAIUSA-N	409.360	4.556	0	30	HJAC	
Cc1oc(-c2ccccc2)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	19924705	NXCKJEBIJZCKFI-UHFFFAOYSA-N	415.415	4.631	0	30	HJAC	
CCOC(=O)C1=CNCC(C)(C)c2c1[nH]c1cc(N(C)Cc3ccccc3)ccc21	95938033	QDGXBNHWEZFYCT-UHFFFAOYSA-N	403.526	4.589	0	30	HJAC	
CCOC(=O)C1CCN(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2)CC1	1033417	VUNLRQIVUCUVMO-UHFFFAOYSA-N	412.269	4.794	0	30	HJAC	
CC1CCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)CC1	4325190	RDEMCULUELJCQG-UHFFFAOYSA-N	405.325	4.895	0	30	HJAC	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	136122764	FNBYYFMYNRYPPC-GCWIUSIGSA-N	404.591	4.775	0	30	HJAC	
Cc1ccc(S(=O)(=O)n2ccc(-c3c(-c4ccc(Cl)cc4)noc3C)n2)cc1	95626678	BHENJTVMMYJPBH-UHFFFAOYSA-N	413.886	4.712	0	30	HJAC	
COC(=O)C1=C(Nc2ccccc2NC(=O)c2c(Cl)cccc2Cl)CSC1	1032498	MJIAXJBQUHXLKJ-UHFFFAOYSA-N	423.321	4.832	0	30	HJAC	
O=C(O)CC(F)(F)C1=C([N+](=O)[O-])/C(=C/c2ccc(Cl)cc2Cl)[C@@H](F)C=C1	299754696	ICALEVNTVRBXBL-KADSFNECSA-N	408.159	4.926	0	30	HJAC	
COC(=O)c1scc(Br)c1OC(=O)c1ccc(Cl)cc1Cl	1026593	DQVTUGXLOAQLNO-UHFFFAOYSA-N	410.072	4.823	0	30	HJAC	
O=c1oc(-c2ccc(Cl)c(Cl)c2)nn1-c1ncc(C(F)(F)F)cc1Cl	1043021	UFGBSJACJHYWBL-UHFFFAOYSA-N	410.566	4.867	0	30	HJAC	
Cc1cc(C(=O)NCCc2cn(CCC(C)C)c3ccccc23)c2c(C)nn(C)c2n1	888088334	MICVCVYCLRFZTP-UHFFFAOYSA-N	417.557	4.558	0	30	HJAC	
O=C(c1cccs1)N1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1	1048511	UYBXSKMNTSZFBK-UHFFFAOYSA-N	420.563	4.772	0	30	HJAC	
COC(=O)C(=CN(C)C)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12	8855489	QWOIHMYPARVQSB-UHFFFAOYSA-N	423.822	4.773	0	30	HJAC	
O=C(O)c1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1	1048580	PSSINRKVBATWGB-UHFFFAOYSA-N	401.266	4.670	0	30	HJAC	
Cn1cnc2cc(NC(=O)c3nc(-n4cccc4)sc3-c3ccc(F)cc3)ccc21	952963886	LKCYURPTNQYMJJ-UHFFFAOYSA-N	417.469	4.879	0	30	HJAC	
COc1cc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc(OC)c1OC	1024862	NUWRFUBLCXETJC-UHFFFAOYSA-N	420.676	4.690	0	30	HJAC	
Cc1ccc(Oc2ncccc2NC(=O)C(=S)NCc2ccccc2)c2c1CCC2	1043240	GJPFAJRITBGJHS-UHFFFAOYSA-N	417.534	4.727	0	30	HJAC	
Cc1ccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1	2505558	WUAJTZAECZEGGO-LJQANCHMSA-N	415.489	4.777	0	30	HJAC	
O=C(NC[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21	95749325	LPKIKUCASWEZBA-QGZVFWFLSA-N	419.452	4.608	0	30	HJAC	
O=C(Nc1csc2ccccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	20431956	QFKMCHMDDQAVAD-UHFFFAOYSA-N	406.433	4.669	0	30	HJAC	
Cc1nnsc1C(=O)Nc1ccccc1SCc1noc(-c2cccs2)n1	12369354	WVGOUMWBONBUET-UHFFFAOYSA-N	415.525	4.503	0	30	HJAC	
COc1cc(OC)c([C@@H]2c3c(c(OC)cc(OC)c3OC)C=C(C)[C@H]2C)cc1OC	1531927	MWJAXRZVJODRGN-JLCFBVMHSA-N	414.498	4.923	0	30	HJAC	biogenic
C[C@H]1C[C@H](NC(=S)Nc2ccc(I)cc2F)CC(C)(C)C1	1041440	DMDYIBHZVORTCC-JQWIXIFHSA-N	420.335	4.932	0	30	HJAC	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccccc3)(c3ccccc3)CC2)cc1	5781563	NYVUCHSRPCGTTA-UHFFFAOYSA-N	419.546	4.600	0	30	HJAC	
COC(=O)c1sc(-c2cccs2)cc1NC(=O)c1ccc(OC)c(OC)c1	1027842	JBJZEHYSFYGFMO-UHFFFAOYSA-N	403.481	4.533	0	30	HJAC	
CCCCCCOC(=O)c1ccccc1O[C@H](C)c1c(C(=O)O)ccc(O)c1OC	96347084	DLEMQHGVYLYPLD-OAHLLOKOSA-N	416.470	4.976	0	30	HJAC	
O=C(C[C@@H]1SC(Nc2cccc(F)c2)=NC1=O)Nc1cc(Cl)ccc1Cl	1048617	PNBBTGCZBOUVFZ-AWEZNQCLSA-N	412.273	4.571	0	30	HJAC	
O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F	538458	XUOAKFNMJMYKBY-UHFFFAOYSA-N	420.334	4.654	0	30	HJAC	in-man
Cn1c(SCc2cc(=O)oc3cc(O)ccc23)nnc1-c1ccc(C(C)(C)C)cc1	4394880	KHFGLQVVOYSRNQ-UHFFFAOYSA-N	421.522	4.884	0	30	HJAC	
Cc1c(C)c(C)c(CS(=O)(=O)CC(=O)Nc2ccc(F)c(Cl)c2)c(C)c1C	1037964	OISUFICPCVVAOY-UHFFFAOYSA-N	411.926	4.575	0	30	HJAC	
CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H](O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	38395232	RXORLPBXFCOEPQ-YVRDLUAPSA-N	402.575	4.981	0	30	HJAC	
CC(C)n1ccc2c(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)cccc21	952964032	POABVMSIYOSCRD-UHFFFAOYSA-N	411.933	4.603	0	30	HJAC	
Cc1ccc(OC[C@@H](O)CNc2ccc(Br)c(C(F)(F)F)c2)cc1C	1029960	QBORDPKYKVWNEQ-AWEZNQCLSA-N	418.253	4.937	0	30	HJAC	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240690	WKCRVQGPQFGQNY-MFEFFIJZSA-N	405.494	4.901	0	30	HJAC	
O=C(O)c1csc([C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)n1	725240901	KSLNOXVCFIIJDR-FQEVSTJZSA-N	420.490	4.927	0	30	HJAC	
CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC)CC[C@@]45C[C@]35CC[C@]12C	118917503	GMNAPBAUIVITMI-RZWOIDSXSA-N	402.667	4.592	0	30	HJAC	biogenic
CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4ccccc4c3)n2C)cc1	1032556	WSCZVJVNLBRWQH-UHFFFAOYSA-N	416.506	4.569	0	30	HJAC	
CN(C)c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	1048688	VVUJYRFPEKBXQJ-UHFFFAOYSA-N	412.355	4.591	0	30	HJAC	
O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1)Nc1ccccc1Cl	3126031	QJSVCFQZYKDNMU-UHFFFAOYSA-N	414.796	4.535	0	30	HJAC	
Cc1sc2nc(C(=O)O)cn2c1-c1cc(Br)ccc1Br	223729390	FRNACXBKKJPGGD-UHFFFAOYSA-N	416.094	4.594	0	30	HJAC	
Cc1ccc(CSc2n[nH]c(=O)n2-c2ccc(OCc3ccccc3)cc2)cc1	1324201	ARNFADLOHIABEN-UHFFFAOYSA-N	403.507	4.740	0	30	HJAC	
O=C(OCc1ccccc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1	22008623	OGZGGCHTYQOEHD-UHFFFAOYSA-N	401.506	4.971	0	30	HJAC	
CCc1oc2ccccc2c1[C@H](O)c1cc(Br)c(C)c(Br)c1	238852701	HDVKSPUZURDZDG-GOSISDBHSA-N	424.132	5.910	0	30	HJAC	
COc1cc([C@@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC	1024724	AJRKLBLBBHOORZ-HNNXBMFYSA-N	410.310	4.832	0	30	HJAC	
COc1cc(OCc2ccccc2)ccc1CN1CCN(Cc2ccccc2)CC1	19834952	AAGJTJQRTVLFLO-UHFFFAOYSA-N	402.538	4.592	0	30	HJAC	
O=C(O)[C@@H]1[C@H](C(F)(F)F)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	725242294	RVKMLOWRJUCQGA-MOPGFXCFSA-N	419.399	4.663	0	30	HJAC	
COC(=O)N[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)OC)CC[C@]4(C)[C@H]3CC[C@]12C	33901841	SNEOTXIRBDTHNR-JDOZCUFHSA-N	407.551	4.905	0	30	HJAC	
COC(=O)COc1ccc(OCc2nc(-c3ccccc3Cl)cs2)cc1C	95938022	YYIFHCCHTRSFPB-UHFFFAOYSA-N	403.887	4.903	0	30	HJAC	
COc1ccccc1C1CCN(S(=O)(=O)c2cc(C)c(Cl)cc2Cl)CC1	1044016	QOBHZRYQMWHDHG-UHFFFAOYSA-N	414.354	4.879	0	30	HJAC	
Cc1csc2ncnc(N3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)c12	1027194	DHONEWPQQKHIQJ-UHFFFAOYSA-N	422.341	4.661	0	30	HJAC	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3ccccc3c2)N(C)C(=O)N1C	1044185	IFMHTMGPAZTAIK-HSZRJFAPSA-N	400.478	4.896	0	30	HJAC	
Cc1cn(S(=O)(=O)c2csc(Cl)c2Br)nc1-c1cccs1	1047168	LOZIAPRCYKQHQL-UHFFFAOYSA-N	423.766	4.634	0	30	HJAC	
O=C(Nc1ccccc1C(=O)NCCc1ccccn1)c1ccc(Cl)c(Cl)c1	1045558	DDZIJZASCYSQLE-UHFFFAOYSA-N	414.292	4.613	0	30	HJAC	
CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@@H](C)NC)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C	118917504	GMNAPBAUIVITMI-SSFIJYACSA-N	402.667	4.592	0	30	HJAC	biogenic
COc1ccc(Br)c(C(=O)NC(=S)Nc2c(C)cc(C)cc2C)c1	1042257	DQCSJCAJWIQCBO-UHFFFAOYSA-N	407.333	4.510	0	30	HJAC	
O=C(C(C=NO)=NNc1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1	254559392	WOEMKWWWQRPHKY-UHFFFAOYSA-N	415.074	4.867	0	30	HJAC	
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C)N2C1	73407970	AANKDJLVHZQCFG-KVHNBARJSA-N	413.646	4.626	0	30	HJAC	
Cc1cccc(CN2CCN(CCN[C@@H](Cc3ccccc3)c3ccccc3)CC2)c1	19369896	JYMVEUDWEZLGIF-NDEPHWFRSA-N	413.609	4.686	0	30	HJAC	
CCCC[Sn](CCCC)(CCCC)c1cnc(CO)s1	203615754	FMOOJVUQOVMBOS-UHFFFAOYSA-N	404.208	4.692	0	30	HJAC	
CSc1nsc(SC)c1C(=O)NCCSCc1ccc(Cl)cc1	4390597	ARDOBNWMUOWLGC-UHFFFAOYSA-N	405.035	4.904	0	30	HJAC	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240691	WKCRVQGPQFGQNY-QZMQVMSPSA-N	405.494	4.901	0	30	HJAC	
Cn1c2cc(C(F)(F)F)ccc2c2oc(C(=O)NCCCN3CCCCC3)cc21	5161524	BPDXSVFHUFURAC-UHFFFAOYSA-N	407.436	4.549	0	30	HJAC	
O=C(C=Cc1ccc2ccccc2c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	2265279732	FTVXKKXQVMYXDO-UHFFFAOYSA-N	411.427	4.616	0	30	HJAC	
O=S(=O)(c1ccc(F)cc1F)n1nccc1-c1ccc(-c2ccc(F)cc2F)o1	1024215	DWGJINNJBIYXAY-UHFFFAOYSA-N	422.359	4.604	0	30	HJAC	
C[C@@H](O)CCCN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1	22460999	HNDCRAGGAIUWOA-UTKZUKDTSA-N	417.018	4.867	0	30	HJAC	
Cc1cc(C2=NO[C@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(N)=O	114487214	UDIXDQLZMGLDPI-QGZVFWFLSA-N	417.214	4.983	0	30	HJAC	
O=C(NCc1ccc(C(=O)O)c(C2CC2)n1)OCC1c2ccccc2-c2ccccc21	521394026	GLMWNDBIJIHRIC-UHFFFAOYSA-N	414.461	4.696	0	30	HJAC	
CC(C)=CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@@](O)(C(C)C)C=C2[C@H]1O	257462230	KEENXIBOPJRZDN-FZYJQVALSA-N	404.591	4.795	0	30	HJAC	
O=C(O)c1cccc2c1OCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	725262472	HWAPIHBPHPJRGK-UHFFFAOYSA-N	415.445	4.528	0	30	HJAC	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](N2c3ccccc3CCc3ccccc32)[C@@H]1O	1857792998	YRFFUWVBLLWIEU-WWPVKYPJSA-N	408.542	4.730	0	30	HJAC	
O=P1(Cc2ccccc2)OCC2(CO1)COP(=O)(Cc1ccccc1)OC2	5933585	XRBKIMPIQSGVAO-UHFFFAOYSA-N	408.327	4.853	0	30	HJAC	
COC(=O)N[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)OC)CC[C@]4(C)[C@H]3CC[C@]12C	33901840	SNEOTXIRBDTHNR-RJCDIAICSA-N	407.551	4.905	0	30	HJAC	
CCOC(=O)c1nc(C)nc(Sc2nnc(-c3cc(Cl)cc(Cl)c3)[nH]2)c1C	12369995	PYYUVMKBLZLKAV-UHFFFAOYSA-N	424.313	4.513	0	30	HJAC	
COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c(C(F)(F)F)o2)cc1	1029789	OUEUVIFYPDEHIK-UHFFFAOYSA-N	405.328	4.955	0	30	HJAC	
CCCCCc1ccc([C@H](O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	20421566	JGROZIFVYBSKPD-OAQYLSRUSA-N	421.507	4.689	0	30	HJAC	
FC(F)(F)c1cnc(N2CCCN(C(=S)Nc3ccccc3)CC2)c(Cl)c1	13656596	LLABXOYGKIUMRT-UHFFFAOYSA-N	414.884	4.663	0	30	HJAC	
CSc1sc(NC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)C(C)C	1038152	BFYOROZBNQZLNY-UHFFFAOYSA-N	404.966	4.950	0	30	HJAC	
O=C(NC(OCc1ccccc1)(C(F)(F)F)C(F)(F)F)OCc1ccccc1	1042110	CAJIYBQPTQEHJJ-UHFFFAOYSA-N	407.310	4.951	0	30	HJAC	
Cc1cc(Br)c(NC(=O)C(Cl)(Cl)Cl)c(Br)c1	1048909	SMCZHOOTXAYWDS-UHFFFAOYSA-N	410.320	4.829	0	30	HJAC	
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2	22446639	DVLBYTMYSMAKHP-UHFFFAOYSA-N	409.599	4.910	0	30	HJAC	in-man
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C/C=C/C(=O)O)[C@H]21	604971791	LLLDEXYDMUTZRN-LNSSQFAGSA-N	404.547	4.521	0	30	HJAC	
O=C(NC[C@@]1(C(=O)O)CC2CCC1CC2)OCC1c2ccccc2-c2ccccc21	725244085	DSSNFLQYNXHHCF-SBSMMSGMSA-N	405.494	4.806	0	30	HJAC	
Cc1cc(OCC(=O)Nc2ccc(Br)cc2)cc2c1C(=O)CC(C)(C)O2	1043281	NZIHNHZBKUJTOF-UHFFFAOYSA-N	418.287	4.519	0	30	HJAC	
CCCc1cc(=O)[nH]c(SCc2ccc(C(=O)Oc3ccc(F)cc3F)cc2)n1	1044572	KQFVRRAAGRPGGL-UHFFFAOYSA-N	416.449	4.512	0	30	HJAC	
O=[S@@]1CC[C@@H](Nc2nc(-c3ccccc3)nc3scc(-c4ccccc4)c23)C1	78967915	VHNKBVYBWIDNOH-UULLZXFKSA-N	405.548	4.958	0	30	HJAC	
C[C@@H](C(=O)O)c1cccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1	1535645793	LSXXSCCTUORMIS-MRXNPFEDSA-N	401.462	4.913	0	30	HJAC	
O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)OCC1c2ccccc2-c2ccccc21	113262286	RBURZOWRTXGQPH-UHFFFAOYSA-N	417.505	4.805	0	30	HJAC	
O=S(=O)(Oc1ccccc1N1CCCCC1)c1ccc(-c2ccccn2)s1	4307679	OAJVTSRPJGYROF-UHFFFAOYSA-N	400.525	4.568	0	30	HJAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1cc(C(F)(F)F)nn1C	8618040	WNELAGXFELHUOU-UHFFFAOYSA-N	420.174	4.928	0	30	HJAC	
O=C(Nc1ccc(Cl)cc1)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12	2142678	DXYQLTDGHKMUKU-UHFFFAOYSA-N	408.689	4.673	0	30	HJAC	
C[C@H](O)CCCN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1	22460994	HNDCRAGGAIUWOA-UWJYYQICSA-N	417.018	4.867	0	30	HJAC	
CSc1sc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)C(C)C	1038135	AJKVITZEYJZTTQ-UHFFFAOYSA-N	423.503	4.923	0	30	HJAC	
c1ccc(C(c2ccccc2)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1	20421618	AYBCOJPSRDXMRJ-UHFFFAOYSA-N	416.550	4.705	0	30	HJAC	
CCO[C@@H]1c2ccc(OC)cc2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21	96328306	MFVAWXIALSXPKB-XMMPIXPASA-N	423.534	4.838	0	30	HJAC	
Cc1csc2c(N3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)ncnc12	1027174	QLSJUHRQBOMTKV-UHFFFAOYSA-N	422.341	4.661	0	30	HJAC	
C/C=C(C(=C/COC(C)=O)\c1ccc(OC(C)=O)cc1)/c1ccc(OC(C)=O)cc1	5132630	IXMLDOABYANMNR-LRFLAKLXSA-N	408.450	4.587	0	30	HJAC	in-vitro
O=C(OCC1c2ccccc2-c2ccccc21)N1CC=C(C2(C(=O)O)CCC2)CC1	1535631102	DLHNMMNNRUVSTR-UHFFFAOYSA-N	403.478	4.823	0	30	HJAC	
O=C(O)C[C@@]1(CNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]2CC[C@H]1C2	723248558	PVPYLAAFXFNMOR-XOWTYJCDSA-N	405.494	4.806	0	30	HJAC	
OCCCN1CCN(CCC[C@H]2c3ccccc3Sc3ccc(Cl)cc32)CC1	19366479	VQLAZPRVCPICCQ-IBGZPJMESA-N	417.018	4.717	0	30	HJAC	in-man
COC(=O)C1=C(Nc2ccccc2NC(=O)Nc2ccc(Cl)cc2)CSC1	1037662	NRAUTDNJAVHUIV-UHFFFAOYSA-N	403.891	4.570	0	30	HJAC	
O=S(=O)(NCc1c(Cl)cccc1Oc1ccccc1)c1ccc2c(c1)CCO2	1032618	UZFYJILVSKXZSN-UHFFFAOYSA-N	415.898	4.546	0	30	HJAC	
CC1=C(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3O)O[C@@H]2O)C(C)(C)CCC1	13555764	FGJIDQWRRLDGDB-HGNRCQFNSA-N	416.558	4.855	0	30	HJAC	
COC(=O)C1=C(Nc2ccc(OC(=O)c3cccc(C(F)(F)F)c3)cc2)CSC1	1038312	VTRISGLVZHJGMZ-UHFFFAOYSA-N	423.412	4.510	0	30	HJAC	
OCCCN1CCN(CCC[C@@H]2c3ccccc3Sc3ccc(Cl)cc32)CC1	19368884	VQLAZPRVCPICCQ-LJQANCHMSA-N	417.018	4.717	0	30	HJAC	in-man
O=C(C(C=NO)=NNc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1	254825914	VABWLJMGRPEJSW-UHFFFAOYSA-N	414.181	4.579	0	30	HJAC	
C[C@@H]1C[C@@H](NC(=S)Nc2ccc(I)cc2F)CC(C)(C)C1	1041439	DMDYIBHZVORTCC-ZYHUDNBSSA-N	420.335	4.932	0	30	HJAC	
FC(F)(F)c1ccc(N2CCCN(C(=S)NC3CCCCCCC3)CC2)nc1	20405919	LNNQIEHUYASLHX-UHFFFAOYSA-N	414.541	4.600	0	30	HJAC	
COc1cc(OCc2ccccc2)ccc1CN1CCN(c2ccc(F)cc2)CC1	4307643	DCHKDBWXHMQSIQ-UHFFFAOYSA-N	406.501	4.736	0	30	HJAC	
O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1	4307683	SIPPTTVUCKVJSR-UHFFFAOYSA-N	405.473	4.759	0	30	HJAC	
CCOC(=O)c1nn(-c2ccccc2Cl)cc1C(=O)c1nc2ccccc2s1	85388445	MJXDKGNZXPRQSO-UHFFFAOYSA-N	411.870	4.543	0	30	HJAC	
Cc1onc(-c2ccccc2Cl)c1-c1nnnn1-c1cccc(C(F)(F)F)c1	1045124	IJWWPTXOOMMURO-UHFFFAOYSA-N	405.767	4.965	0	30	HJAC	
COc1ccc(Cl)c(OC)c1C(=O)NC(=O)Nc1ccc(Cl)c(Cl)c1	1031294	RWTDKVCVYDSVFO-UHFFFAOYSA-N	403.649	4.626	0	30	HJAC	
Cc1cc(C)cc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1	226771423	KIAHYBHCJZLAKK-QHCPKHFHSA-N	401.462	4.968	0	30	HJAC	
O=C(Nc1ccccc1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1	20443563	NEKVFAVYCXJFHU-UHFFFAOYSA-N	400.404	4.608	0	30	HJAC	
C[C@H](C(=O)O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1	44546731	SUNFOFCQKNOUIT-HJPURHCSSA-N	401.462	4.987	0	30	HJAC	
CC(=NOCc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1	254444973	NJUOMCGKSJOSJH-UHFFFAOYSA-N	413.827	4.531	0	30	HJAC	
O=S(=O)(Cc1cccc(C(F)(F)F)c1)NCc1csc(-c2cccs2)n1	1034810	PYXXRMOVTHBFAM-UHFFFAOYSA-N	418.487	4.510	0	30	HJAC	
CC(C)c1ccc(/C=C2/N=C(c3ccccc3I)OC2=O)cc1	8648699	RUGWBHMSBJFVQF-GZTJUZNOSA-N	417.246	4.759	0	30	HJAC	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)c1ccc(C(F)(F)F)cc1	4394963	LIHZUADWUVRJMY-JZXOWHBKSA-N	410.480	4.641	0	30	HJAC	
COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(C)cc(C)cc1C	1031325	NUHISJVZBNATKC-UHFFFAOYSA-N	411.285	4.898	0	30	HJAC	
CC1=C2C[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]2C[C@@H]2O[C@@H]3C[C@H](C)CN[C@@H]3[C@@H](C)[C@H]12	504345499	AROKXPQLAKZWRT-GXORGUGISA-N	411.630	4.858	0	30	HJAC	biogenic
O=C(CC[C@H](F)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1	70463267	ZIRLJRABDORTEO-HXUWFJFHSA-N	409.423	4.948	0	30	HJAC	
O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccccc1N1CCOCC1	1033441	QFYOKQBVQPBGCP-UHFFFAOYSA-N	403.482	4.746	0	30	HJAC	
O=C(Cn1cnc2ccccc21)N[C@@H]1CCN(Cc2ccccc2)[C@@H](c2ccccc2)C1	2265362252	STLXTIUBQNNKEI-ZEQKJWHPSA-N	424.548	4.558	0	30	HJAC	
O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2c(Cl)cncc2Cl)CC1	18192479	SCONTLLRJDLCMW-UHFFFAOYSA-N	419.234	4.761	0	30	HJAC	
COc1ccc2[nH]cc(CCn3ccc(O)c(CC=Cc4ccccc4)c3=O)c2c1	2265276280	LNLAEXKVBUSBHT-UHFFFAOYSA-N	400.478	4.542	0	30	HJAC	
O=C(Nc1ccccc1Cl)N1CCCN(c2nc(-c3ccccc3)ns2)CC1	1023498	NLMCRBPYQPOIOW-UHFFFAOYSA-N	413.934	4.603	0	30	HJAC	
CC1(C)CCc2cc(-c3ccn(S(=O)(=O)c4ccccc4Cl)n3)ccc2O1	1038602	DBAYPVSQVQBANT-UHFFFAOYSA-N	402.903	4.544	0	30	HJAC	
COc1ccc(Oc2ccc(C(F)(F)F)c(NC(=O)[C@H]3CC[C@@H]3C(=O)O)c2)cc1	4324275	RIZPTYIKLAAVSJ-GJZGRUSLSA-N	409.360	4.556	0	30	HJAC	
Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F	223015319	MAVMQOJBPKOBEB-UHFFFAOYSA-N	406.042	4.922	0	30	HJAC	
C[C@@H](CC(=O)Oc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1	1034977	QFBQSIRUCJRVMZ-NSHDSACASA-N	406.809	4.517	0	30	HJAC	
O=C(N[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1	1082839278	CKKOYSKULNBXSA-CQSZACIVSA-N	418.246	4.806	0	30	HJAC	
O=C(/C=C/C(=O)Nc1ccccc1C(F)(F)F)Nc1ccccc1C(F)(F)F	1048866	AEDCPYJPTHWACR-MDZDMXLPSA-N	402.294	4.858	0	30	HJAC	
COC(=O)c1sc(SC)c(-c2ccn(C(=O)c3ccc(Cl)cc3)n2)c1C	1037585	JCJBPDUIDPEUFL-UHFFFAOYSA-N	406.916	4.770	0	30	HJAC	
CC[C@@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1	221876154	HDXDQPRPFRKGKZ-MRXNPFEDSA-N	415.428	4.829	0	30	HJAC	in-vitro
CC1(C)OC[C@@H]2C[C@@H](n3ccc4c(N[C@H]5CCc6ccccc65)ncnc43)C[C@@H]2O1	605699562	BHVBMXZDZBQYGF-JWWGGVBKSA-N	404.514	4.633	0	30	HJAC	
COC(=O)CSC(=O)NC(=O)c1ccccc1Oc1ccc(Cl)cc1Cl	8616638	LDIOTNHXYIUNQE-UHFFFAOYSA-N	414.266	4.542	0	30	HJAC	
CC(C)NC[C@@H](COc1cccc2[nH]c3ccccc3c12)OCc1ccc(N)cc1	90156345	GFWKJTCZECKOSA-FQEVSTJZSA-N	403.526	4.866	0	30	HJAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C2(C(=O)O)CCC2)CC1	1535631118	HFGROMYVVRADAI-UHFFFAOYSA-N	405.494	4.902	0	30	HJAC	
O=C(Cn1cnc2ccccc21)N[C@H]1CCN(Cc2ccccc2)[C@@H](c2ccccc2)C1	2265362250	STLXTIUBQNNKEI-JYFHCDHNSA-N	424.548	4.558	0	30	HJAC	
O=C(O)C[C@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F	382053906	NNKGZCPJUSUNKS-ZDUSSCGKSA-N	407.388	4.568	0	30	HJAC	
O=C(CCn1c(=O)oc2ccccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	1047614	FJFDJBLJSMNGDR-UHFFFAOYSA-N	418.293	4.661	0	30	HJAC	
O=C(c1ccccc1C(F)(F)F)N1NN=N[C@H]1c1ncc(C(F)(F)F)cc1Cl	1082837687	ISRQGOGWDJQLPZ-GFCCVEGCSA-N	423.704	4.799	0	30	HJAC	
Cn1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1C(=O)OC(C)(C)C	2265381451	DQLAWYATGNCBJQ-UHFFFAOYSA-N	419.481	4.736	0	30	HJAC	
CSc1nc2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2s1	1039279	DPYSVOLPHFJOPX-UHFFFAOYSA-N	404.460	4.838	0	30	HJAC	
O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O	1846338	AWHZKKVSUJJVNL-NSHDSACASA-N	407.775	4.824	0	30	HJAC	in-man
O=C(NCS[C@@H]1Oc2ccccc2S1)NCS[C@@H]1Oc2ccccc2S1	31373553	KKJFKJBZZXGGNG-IRXDYDNUSA-N	424.594	4.604	0	30	HJAC	
O=C(Cn1cnc2ccccc21)N[C@H]1CCN(Cc2ccccc2)[C@H](c2ccccc2)C1	2265362251	STLXTIUBQNNKEI-OZXSUGGESA-N	424.548	4.558	0	30	HJAC	
CCOC(=O)CN(C(=O)c1c(-c2ccccc2Cl)noc1C)c1ccc(F)cc1	4381341	GPJDJAKHBGMFQN-UHFFFAOYSA-N	416.836	4.652	0	30	HJAC	
CCN(CC)c1ccc2c(c1)Oc1cc(OC)c(N)cc1[C@@]21OC(=O)c2ccccc21	5139497	XWYNCXPHQBNNRH-VWLOTQADSA-N	416.477	4.692	0	30	HJAC	
Cc1ccc(-n2nnnc2SCC(=O)c2ccc(-c3ccccc3)cc2)cc1C	1045693	AUDGHRYLZZPLJU-UHFFFAOYSA-N	400.507	4.921	0	30	HJAC	
CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=S)Nc1cccc(C(F)(F)F)c1	888084919	QDEXYTUIMFZENN-HNNXBMFYSA-N	417.497	4.781	0	30	HJAC	
COc1ccc(CCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC	3179673	IOJITBGSPSPXTO-UHFFFAOYSA-N	421.337	4.714	0	30	HJAC	
Cc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccc(F)cc1	8618222	XIFIMRKGGCHDDG-UHFFFAOYSA-N	421.900	4.776	0	30	HJAC	
COC(=O)C1=C(Nc2ccc(OC(=O)Nc3cccc(Cl)c3)cc2)CSC1	1038319	PRRJMSDOOKWVHG-UHFFFAOYSA-N	404.875	4.537	0	30	HJAC	
COC(=O)[C@@H](CCSC)NCC(c1ccccc1)(c1ccccc1)c1ccccc1	66055298	NHSSMZQIADOLOC-XMMPIXPASA-N	419.590	4.905	0	30	HJAC	
COc1ccc(C(=O)Nc2ccc(Oc3ncnc4cc(Cl)ccc34)nc2)cc1	1033603	PBOSRPPVLKKFKM-UHFFFAOYSA-N	406.829	4.731	0	30	HJAC	
COc1ccc(Oc2cccc(Cl)c2CNC(=O)CC(C)(C)CC(=O)O)cc1	4325136	OQYJWKAQURXOJH-UHFFFAOYSA-N	405.878	4.648	0	30	HJAC	
CCn1c(=O)c(-c2ccc(Br)cc2Cl)cc2cnc(SC)nc21	116842890	NDBMXIMFDDTGSM-UHFFFAOYSA-N	410.724	4.616	0	30	HJAC	
COc1cccc(N(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1	238809648	YRSNPCXJKKAYIJ-UHFFFAOYSA-N	423.581	7.201	0	30	HJAC	
CCN(CC)c1nc(SNC2CCCCC2)nc(SNC2CCCCC2)n1	5849868	JPLINCBENVLYRJ-UHFFFAOYSA-N	410.657	4.577	0	30	HJAC	
O=C(NCS[C@H]1Oc2ccccc2S1)NCS[C@@H]1Oc2ccccc2S1	31373556	KKJFKJBZZXGGNG-CALCHBBNSA-N	424.594	4.604	0	30	HJAC	
Cc1[nH]c2ccccc2c1SCc1nnc(SCC(=O)Nc2ccccc2)n1C	1039376	DYPAGXJEWQCGKX-UHFFFAOYSA-N	423.567	4.628	0	30	HJAC	
CCCCC(=O)ON=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21	254409789	APYBTBNXSSGTRC-UHFFFAOYSA-N	405.281	4.978	0	30	HJAC	
CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	39095105	RXORLPBXFCOEPQ-UJRRAURJSA-N	402.575	4.981	0	30	HJAC	
Cc1ccc(CSc2nnc(OC(=O)N(C)C)n2-c2cccc(Cl)c2)cc1	1047265	VUMYJVKXMUPEJG-UHFFFAOYSA-N	402.907	4.582	0	30	HJAC	
CCC(CC)COCCOC(=O)CCCCC(=O)OCCOCC(CC)CC	5460308	VHCPQIOKWWQIRV-UHFFFAOYSA-N	402.572	4.539	0	30	HJAC	
O=C(O)c1csc([C@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)n1	725240902	KSLNOXVCFIIJDR-HXUWFJFHSA-N	420.490	4.927	0	30	HJAC	
O=S(=O)(c1ccccc1)n1ccc2c(Br)cc(C(F)(F)F)cc21	238730488	HKYFSVUVPGNLES-UHFFFAOYSA-N	404.207	4.660	0	30	HJAC	
O=C(Nc1cccc2ccccc12)N1CCN(c2ncccc2C(F)(F)F)CC1	20223977	MVOJQQORJKALCC-UHFFFAOYSA-N	400.404	4.608	0	30	HJAC	
CC(C)(C)c1cc(C(=O)NCc2cccs2)cc(C(=O)NCc2cccs2)c1	1046895	RUMSAZZUOSOHIG-UHFFFAOYSA-N	412.580	4.967	0	30	HJAC	
O=C(NC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1ccccc1O	4334791	CTQULWNLKJISHT-UHFFFAOYSA-N	409.747	4.895	0	30	HJAC	
CCCS(=O)(=O)c1cscc1NC(=O)c1c(-c2ccccc2Cl)noc1C	1037697	XLKMMFHOIPRYTH-UHFFFAOYSA-N	424.931	4.801	0	30	HJAC	
C[C@@H](O)CCCN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1	22460989	HNDCRAGGAIUWOA-DYESRHJHSA-N	417.018	4.867	0	30	HJAC	
Cc1cc(C)c2c3c(sc2n1)C(=O)N(c1cccc(C(F)(F)F)c1)CC(=O)N3	1036159	QNATVXCMMVEPHY-UHFFFAOYSA-N	405.401	4.531	0	30	HJAC	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)OCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	13510704	DTXXSJZBSTYZKE-ZPQBXLMCSA-N	418.618	4.694	0	30	HJAC	
O=C(O)CCc1ccccc1CNC(=O)OCC1c2ccccc2-c2ccccc21	1535646128	XNRWXOLCHXHLIU-UHFFFAOYSA-N	401.462	4.743	0	30	HJAC	
CCN(CC)C(=O)Oc1nnc(SC(C)C)n1-c1ccc(Cl)c(Cl)c1	1047335	UBBSIUGCIISHHJ-UHFFFAOYSA-N	403.335	4.915	0	30	HJAC	
Cc1ccccc1Nc1cc(Br)c(N)c2c1C(=O)c1ccccc1C2=O	5420259	TVSTYTRBNPXKHV-UHFFFAOYSA-N	407.267	4.859	0	30	HJAC	
Cc1oc(C(C)(C)C)cc1-c1cc(N)n(-c2ccc(I)cc2)n1	1047090	URTHPMDKUQJZMZ-UHFFFAOYSA-N	421.282	4.925	0	30	HJAC	
CCOC(=O)c1c(Sc2ccccc2)cnn1C(=O)Nc1cccc(Cl)c1	1047824	LQEWWLKQJBSWEN-UHFFFAOYSA-N	401.875	4.945	0	30	HJAC	
O=C(O)c1ccccc1C(=O)Nc1ncccc1OCc1ccc(Cl)c(Cl)c1	1032571	GGTWJBXFOJAHBS-UHFFFAOYSA-N	417.248	4.918	0	30	HJAC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CC(Oc2ccc(Cl)cc2)C1	1042071	NEMRUBMUBPATGP-UHFFFAOYSA-N	421.255	4.999	0	30	HJAC	
CCN(CC)c1ccc2c(c1)Oc1cc(C)c(N)cc1[C@@]21OC(=O)c2ccccc21	34311031	PXTIPNRFXGTJTP-VWLOTQADSA-N	400.478	4.991	0	30	HJAC	
O=S(=O)(Oc1ccc(N=Cc2ccc3c(c2)OCO3)cc1)c1ccc(Cl)cc1	254698976	KPIWKUAOAZKQBF-UHFFFAOYSA-N	415.854	4.587	0	30	HJAC	
C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	1857524149	XDVGNIBMZHDZLL-GDQMVUAZSA-N	408.598	4.932	0	30	HJAC	
CN(C)c1cccc2c1c(NC(=O)Nc1ccc(OCc3ccccc3)cc1)nn2C	1032966	FYKYAMMLUQSKQK-UHFFFAOYSA-N	415.497	4.862	0	30	HJAC	
COc1nccc(C(F)(F)F)c1C(=O)NCc1c(Cl)cc(Cl)cc1Cl	1043050	JBKLUXJHCQCPAG-UHFFFAOYSA-N	413.610	4.999	0	30	HJAC	
O=S(=O)(c1ccccc1)n1ccc(-c2cnc3cc(Cl)c(Cl)cc3n2)c1	1044653	ABPLSNNSULHSPW-UHFFFAOYSA-N	404.278	4.642	0	30	HJAC	
COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	136122670	FNBYYFMYNRYPPC-XZRYPSGASA-N	404.591	4.775	0	30	HJAC	
Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1cccnc1	1029670	PUIIIZUNHCMTKP-UHFFFAOYSA-N	414.309	4.772	0	30	HJAC	
Oc1c(Br)ccc2c1C1(CC2)CCc2ccc(Br)c(O)c21	199297724	YTOISZRZBCJFLO-UHFFFAOYSA-N	410.105	4.801	0	30	HJAC	
COC(=O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1	138134743	GHMOCJYRMBLHLZ-SFHVURJKSA-N	403.906	4.929	0	30	HJAC	
CC[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)c1ccccc1	226772216	FJBCXMZGTLZLFP-RUZDIDTESA-N	401.462	4.915	0	30	HJAC	
CCn1c(C=C2C(=O)N(Cc3ccccc3)c3ccccc32)nc2ccccc2c1=O	15659103	PHHFNZFIPPGQFV-UHFFFAOYSA-N	407.473	4.504	0	30	HJAC	
CCCCC(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21	254797165	BPBDKPHREGMLNG-UHFFFAOYSA-N	405.281	4.978	0	30	HJAC	
CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC	4977298	KZBSIGKPGIZQJQ-UHFFFAOYSA-N	402.572	4.827	0	30	HJAC	biogenic
Cc1cc(-c2c(C(=O)N3CCCCC3)c(C)nn2-c2cccc(C(F)(F)F)c2)no1	1031876	LWJFPJCOYRSWGF-UHFFFAOYSA-N	418.419	4.789	0	30	HJAC	
CCOC(=O)C(=CN1CCC(C(c2ccccc2)c2ccccc2)CC1)C(=O)OCC	4300592	LZEGJUMCTWFPTL-UHFFFAOYSA-N	421.537	4.541	0	30	HJAC	
C/C(=C\COc1ccc2ccc(=O)oc2c1)CC/C=C(\C)CC[C@@H](O)C(C)(C)O	28107214	SOTUFGKJQVSOCT-PKAURPTQSA-N	400.515	4.757	0	30	HJAC	
CCN(CC)c1ccc2c(c1)Oc1cc(C)c(N)cc1[C@]21OC(=O)c2ccccc21	34311030	PXTIPNRFXGTJTP-RUZDIDTESA-N	400.478	4.991	0	30	HJAC	
CCCCCn1cc(C(=O)N[C@]23CC4C[C@@H](C[C@@H](C4)C2)C3)c(=O)c2cccc(OC)c21	2265364081	YGNQQLUXHGNAEG-QPHFDWJGSA-N	422.569	4.899	0	30	HJAC	
Nc1c(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2Cl)cnn1-c1ccccc1	13658622	FABDHZNNMSHHSK-UHFFFAOYSA-N	403.298	4.672	0	30	HJAC	
Cc1ccc2c(c1)[C@H](N[S@](=O)C(C)(C)C)C1(CCN(C(=O)OC(C)(C)C)CC1)C2	2265384411	FLTRAMQGVJBRQT-ADXZGYQBSA-N	420.619	4.661	0	30	HJAC	
O=C(Nc1cc2c(c(C(=O)O)c1)OCCO2)OCC1c2ccccc2-c2ccccc21	722992320	DCTJQBIKTRZHCA-UHFFFAOYSA-N	417.417	4.517	0	30	HJAC	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@@]21C	4896877	OFUOIZWAZDUXAZ-WPYIARLMSA-N	402.575	4.695	0	30	HJAC	
COc1ccc(-c2cc(CO)c(OC)c(-c3ccccc3OC)c2OC)c(OC)c1	2265362163	UUYFNGSKVJUTOW-UHFFFAOYSA-N	410.466	4.556	0	30	HJAC	
COC(=O)[C@H](Cc1csc2ccc(Cl)cc12)NC(=O)c1ccc(Cl)cc1	1039928	XOPJORYFDQDYGZ-INIZCTEOSA-N	408.306	4.722	0	30	HJAC	
O=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1=Cc2cc(Cl)ccc2OC1	1048516	HBNIALJVBHSRFZ-UHFFFAOYSA-N	419.790	4.959	0	30	HJAC	
CC(C)(C)C(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21	254614724	WHKUFHJPDOTYIN-UHFFFAOYSA-N	405.281	4.834	0	30	HJAC	
O=C(NC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1)Nc1ccc(Cl)cc1	1042416	URTHYWBSDPKQSD-UHFFFAOYSA-N	417.174	4.622	0	30	HJAC	
OC(COCC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	1041012	OCFIMUXYFNJFPG-UHFFFAOYSA-N	410.513	4.875	0	30	HJAC	
CN(C)[C@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	43220843	NQRCAVZHOLYEBJ-KGLIPLIRSA-N	413.431	4.883	0	30	HJAC	
CCCC1=NN(C(=O)/C=C/c2cccs2)C(=O)[C@H]1Cc1c(F)cccc1Cl	100313575	QKBNEOPKPLNGCX-FEAKQIBJSA-N	404.894	4.938	0	30	HJAC	
Brc1cc(Cc2nnc(-c3ccccc3)o2)c(Br)s1	1047673	RVZXBNLQHMNIKC-UHFFFAOYSA-N	400.095	4.914	0	30	HJAC	
COC(=O)c1scc2c(N3CCC(n4cccc4)CC3)cc(C(F)(F)F)nc12	1040065	JFRXWTVDWAQOHU-UHFFFAOYSA-N	409.433	4.745	0	30	HJAC	
CCCC[Sn](CCCC)(CCCC)c1nccn1COC	196500517	PGDUPJLQYIBRFY-UHFFFAOYSA-N	401.183	4.543	0	30	HJAC	
CCCc1ccc(S(=O)(=O)Nc2ncccc2OCc2cc(F)cc(F)c2)cc1	1043450	WJSUJZNZLITJRA-UHFFFAOYSA-N	418.465	4.692	0	30	HJAC	
O=C(CC[C@@H](F)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1	70463268	ZIRLJRABDORTEO-FQEVSTJZSA-N	409.423	4.948	0	30	HJAC	
O=C(O)c1ccc2c(c1)OCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	685945686	DGIRDUHNQWPKDC-UHFFFAOYSA-N	415.445	4.528	0	30	HJAC	
Cc1nn(-c2ccccc2)cc1[C@@H]1C=C(c2ccc(Cl)cc2)N=C2SCC(=O)N21	1034641	GXNFWFZAHOYYEE-FQEVSTJZSA-N	420.925	4.861	0	30	HJAC	
COc1ccc(Br)c(-c2nc(-c3ccc(C(F)(F)F)cn3)no2)c1	1047040	SKQUUELREZLAJZ-UHFFFAOYSA-N	400.154	4.589	0	30	HJAC	
O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccno1	1032412	NGLCVAHXFPRSEG-UHFFFAOYSA-N	404.373	4.860	0	30	HJAC	
C=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1	575440536	PLKYLJCLXVRHJR-PVTAMDAMSA-N	407.473	4.629	0	30	HJAC	
Cc1c(C)c(C)c(S(=O)(=O)Oc2ccccc2N2C[C@@H](C)O[C@H](C)C2)c(C)c1C	4361986	HYSNJDGAQQGPKI-HUUCEWRRSA-N	417.571	4.610	0	30	HJAC	
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(I)ccc1F	139664886	YNOHXFGDGCCFOZ-UHFFFAOYSA-N	409.120	4.701	0	30	HJAC	
COc1ccccc1C=C(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1	2265241377	WBRWDDWQCFCLEO-UHFFFAOYSA-N	412.533	4.580	0	30	HJAC	
Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(OCC(F)(F)F)nc1	3129650	AOAIHLSMGRXCEU-UHFFFAOYSA-N	414.840	4.764	0	30	HJAC	
CC(C)CC(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21	254489975	OJJNKXXGXUUFRR-UHFFFAOYSA-N	405.281	4.834	0	30	HJAC	
CN(C(=O)C(C)(C)C1(O)CCN(CCc2ccccc2Cl)CC1)C1CCCCC1	538190	CNIMNQJXZKALLC-UHFFFAOYSA-N	421.025	4.527	0	30	HJAC	in-man
O=C(NCCc1cn(Cc2ccccc2)c2ccccc12)c1cc(-c2ccco2)[nH]n1	888088296	HTHQGXKOKQZUOW-UHFFFAOYSA-N	410.477	4.645	0	30	HJAC	
Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1ccco1	1028579	HOZBSFMRVXCRLB-UHFFFAOYSA-N	414.181	4.714	0	30	HJAC	
Cc1nc([C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)sc1C(=O)O	725240660	UVWNHNRXQAIGOU-ZDUSSCGKSA-N	408.479	4.749	0	30	HJAC	
C[C@H]1C[C@@H](NC(=S)Nc2ccc(I)cc2F)CC(C)(C)C1	1041438	DMDYIBHZVORTCC-CMPLNLGQSA-N	420.335	4.932	0	30	HJAC	
CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c1C	1046663	HKTJXWLLOBZKJA-UHFFFAOYSA-N	412.877	4.963	0	30	HJAC	
Cn1c(CSc2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1	1038346	MBNTYRCLCZACCY-UHFFFAOYSA-N	410.977	4.553	0	30	HJAC	
CCn1nc(C)c(Br)c1-c1nc(-c2ccc(C(F)(F)F)cc2)no1	1047067	YFTUPYLXTPTYDY-UHFFFAOYSA-N	401.186	4.710	0	30	HJAC	
CC1=C2C[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]2C[C@@H]2O[C@@H]3C[C@H](C)CN[C@@H]3[C@@H](C)[C@@H]12	504345500	AROKXPQLAKZWRT-LLTZLENDSA-N	411.630	4.858	0	30	HJAC	biogenic
O=C(NCCc1cn(Cc2ccccc2)c2ccccc12)c1n[nH]c2c1CCCCC2	888088262	BPCSKJOOAXACDV-UHFFFAOYSA-N	412.537	4.654	0	30	HJAC	
Cc1cc(C(=O)NCCc2cn(Cc3ccccc3)c3ccccc23)c2c(C)noc2n1	888088408	WXDBVFADTUAODD-UHFFFAOYSA-N	424.504	4.815	0	30	HJAC	
CN(C)Cc1ccc(CSCCNC(=O)Nc2ccc(Cl)c(Cl)c2)o1	2163267	QPVPHOKBSAWVIP-UHFFFAOYSA-N	402.347	4.703	0	30	HJAC	
CSc1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1	1040333	JLTQFVAOWLBLQQ-UHFFFAOYSA-N	421.388	4.643	0	30	HJAC	
Cc1oc(-c2ccccc2)cc1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1	19880117	NDRWVNWWCHLKPA-UHFFFAOYSA-N	415.415	4.631	0	30	HJAC	
CCCCC(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21	254395361	IKFXJVNMHIJPFN-UHFFFAOYSA-N	405.281	4.978	0	30	HJAC	
C[C@H]1CN(c2ccccc2OC(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@@H](C)O1	13468681	LNCSFNLVGSHYQH-OKILXGFUSA-N	410.392	4.810	0	30	HJAC	
O=C(NC[C@H](Cc1cccc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21	95749322	QZIRURDGMVMQFK-KRWDZBQOSA-N	419.452	4.608	0	30	HJAC	
COc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cn2)cc1	1023823	MXZMJSRCAOBFIM-UHFFFAOYSA-N	424.400	4.702	0	30	HJAC	
O=[N+]([O-])c1ccc(C=Nc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	254352087	RKBMLDCHBLAONA-UHFFFAOYSA-N	416.842	4.767	0	30	HJAC	
CCOC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2)sc(C)c1-c1ccccc1	1025493	CJWXGEZFGWOFSX-UHFFFAOYSA-N	419.499	4.840	0	30	HJAC	
O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(c2cccc(Cl)c2)CC1	1046634	LMTULFQXOAATFZ-RMKNXTFCSA-N	410.823	4.601	0	30	HJAC	
O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)Cc1cccnc1	1042868	IMYAFXZXOYIFIK-UHFFFAOYSA-N	407.322	4.780	0	30	HJAC	
C/C(=C/[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O	1848349937	FCEXZDXNCFNGLR-PZSQYBTKSA-N	411.498	4.732	0	30	HJAC	
CCOP(=O)(OCC)C(CCO[C@H]1CCCCO1)P(=O)(OCC)OCC	96395109	VTAKXZDAEQKSJW-HNNXBMFYSA-N	416.388	4.778	0	30	HJAC	
COc1ccc2[nH]cc([C@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)c2c1	238790854	RORBRKCNQOOKFP-HSZRJFAPSA-N	406.507	4.553	0	30	HJAC	
Cc1c(C)c(C)c(S(=O)(=O)Oc2ccccc2N2C[C@H](C)O[C@@H](C)C2)c(C)c1C	4361988	HYSNJDGAQQGPKI-GJZGRUSLSA-N	417.571	4.610	0	30	HJAC	
O=C(O)c1ccc(OCCOc2c(Cl)cc(C(=O)O)cc2Cl)c(Cl)c1	33611480	AUXZGERXVFLLTE-UHFFFAOYSA-N	405.617	4.501	0	30	HJAC	
CCN(Cc1cc(OC)c(OC)c(OC)c1)C(=S)Nc1cccc(SC)c1	13656610	YRAWXGFKVLDUCJ-UHFFFAOYSA-N	406.573	4.653	0	30	HJAC	
CS(=O)(=O)N(SC(Cl)(Cl)C(F)(Cl)Cl)c1ccc(Cl)cc1	31331412	IPKJONDXVMXMBQ-UHFFFAOYSA-N	421.557	4.987	0	30	HJAC	
CCCCCc1cc(O)cc(O)c1Oc1cc(O)cc2c1C(=O)O[C@@]2(O)CCCC	14615155	PJVNXUCWWQWCSS-QHCPKHFHSA-N	416.470	4.834	0	30	HJAC	biogenic
O=C(CN1C[C@H]2CCC[C@H](Cc3ccc(Cl)cc3)[C@H]2C1)Nc1ccc2c[nH]nc2c1	536558810	KGEOKGBTXBUYRB-SFGWALBWSA-N	422.960	4.746	0	30	HJAC	
O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1c(F)cc(F)cc1Br	3137987	DSGNAMTZTBVGAC-UHFFFAOYSA-N	424.028	4.996	0	30	HJAC	
COc1ccnc(-n2cccc2C=NOCc2ccc(Cl)cc2Cl)c1C#N	254399234	RQRZPDDPMFCHQZ-UHFFFAOYSA-N	401.253	4.610	0	30	HJAC	
COC(=O)N[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)OC)CC[C@]4(C)[C@@H]3CC[C@]12C	33901842	SNEOTXIRBDTHNR-OPXWUKACSA-N	407.551	4.905	0	30	HJAC	
Fc1ccc(NC(=S)Nc2cccc(NC(=S)Nc3ccc(F)cc3)n2)cc1	1045191	OXBXGJUAOLHTDW-UHFFFAOYSA-N	415.494	4.978	0	30	HJAC	
O=C(Nc1ccc(COc2ccccc2)cc1)Oc1ccccc1N1CCOCC1	1032923	QPRGXZGHFMESOT-UHFFFAOYSA-N	404.466	4.713	0	30	HJAC	
CCN(CC)c1ccc2c(c1)Oc1cc(OC)c(N)cc1[C@]21OC(=O)c2ccccc21	5139495	XWYNCXPHQBNNRH-RUZDIDTESA-N	416.477	4.692	0	30	HJAC	
CC(C)C(=O)OCCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1	111490591	FUPDULJPZHOYCR-WCWDXBQESA-N	409.446	4.929	0	30	HJAC	
COc1ccc([C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O	1535538947	HMBIWXASQMHQJF-HNNXBMFYSA-N	417.461	4.993	0	30	HJAC	
[N-]=[N+]=NCCOCCOCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34	205997863	UVMVZDBLWRBVGT-UHFFFAOYSA-N	416.481	4.586	0	30	HJAC	
C[C@@H](Cc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)O	1535645831	NRKLYILSOMRTJK-KRWDZBQOSA-N	415.489	4.989	0	30	HJAC	
COc1ccc(C(=O)CSc2nc(C)c(Oc3ccc(Cl)cc3)c(=O)[nH]2)cc1	5176616	ZBFNLMCXMVUQIB-UHFFFAOYSA-N	416.886	4.508	0	30	HJAC	
O=C(c1ccc(-c2cccs2)s1)N1CCN(c2ncccc2C(F)(F)F)CC1	19835201	LFNMWGWKJMOWIZ-UHFFFAOYSA-N	423.485	4.853	0	30	HJAC	
O=c1c(Cl)c(N2CCCC2)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl	1046455	BYCMEKAUQIWNTJ-UHFFFAOYSA-N	412.626	4.812	0	30	HJAC	
CC(C)(C)C(=O)O[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O	5351217	JFOCMCPAFDDCKV-SFHVURJKSA-N	405.281	4.698	0	30	HJAC	
O=C(NC[C@]1(C(=O)O)CC2CCC1CC2)OCC1c2ccccc2-c2ccccc21	725244087	DSSNFLQYNXHHCF-WFUJHSFVSA-N	405.494	4.806	0	30	HJAC	
Cn1nc(C(F)(F)F)c(C=NOC(=O)C2CC2)c1SCc1ccccc1Cl	254489038	OBRRGIWBKGNSEI-UHFFFAOYSA-N	417.840	4.672	0	30	HJAC	
Cc1cccc2c1CCN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2C(=O)O	725241068	VHUQIDVQDWXPQO-DEOSSOPVSA-N	413.473	4.928	0	30	HJAC	
COc1ccc(C(F)(F)F)cc1N/C=C/c1nnnn1-c1ccc2ccccc2c1	100226054	FMIGUFAJGVNVRR-ZHACJKMWSA-N	411.387	4.926	0	30	HJAC	
O=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O	607874	AWHZKKVSUJJVNL-LLVKDONJSA-N	407.775	4.824	0	30	HJAC	in-man
Cn1c(Cc2ccsc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1	1047548	SGUDOFIPNICANF-UHFFFAOYSA-N	413.355	4.505	0	30	HJAC	
CS(=O)(=O)c1sc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2c1C=CCC2	1038345	IWTZASSZJRGVEA-UHFFFAOYSA-N	416.446	4.774	0	30	HJAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1CSC(C)SC1	1024036	ZWSVUFLMWKPXNJ-UHFFFAOYSA-N	403.356	4.881	0	30	HJAC	
CN(C)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)c(Cl)c1	1048801	DIDPJEZDZMMMAH-UHFFFAOYSA-N	415.646	4.554	0	30	HJAC	
Cc1noc(C)c1S(=O)(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1	1039669	QDFJKOPMNDKPKS-UHFFFAOYSA-N	402.419	4.840	0	30	HJAC	
O=C(O)Cc1ccc2c(c1)CCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	2265383689	PELLLCKZMYMVJW-UHFFFAOYSA-N	413.473	4.621	0	30	HJAC	
C[C@@H](Oc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1	3131859	KOZOBGXWWCLRSH-SNVBAGLBSA-N	409.282	4.890	0	30	HJAC	
Cc1cc(S(=O)(=O)n2ccc(-c3cc(Cl)sc3Cl)n2)cc(C)c1F	1049000	YUFYJSGZLLIFHP-UHFFFAOYSA-N	405.303	4.911	0	30	HJAC	
CC(C)(C)c1ccc(NC(=O)N2CCCN(c3nccc(C(F)(F)F)n3)CC2)cc1	1032601	BTYBWWZLDHPUOL-UHFFFAOYSA-N	421.467	4.537	0	30	HJAC	
COc1ccc2[nH]c(C(=O)NCCSCc3cccc(C(F)(F)F)c3)cc2c1	4324309	GGASLMFYKDXMOX-UHFFFAOYSA-N	408.445	4.859	0	30	HJAC	
O=C(Nc1ccccc1Cl)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12	2142681	WESHRARTZXOYDL-UHFFFAOYSA-N	408.689	4.673	0	30	HJAC	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2124016	QQEHDZXXCDSAFE-RQFCPOJXSA-N	406.950	4.544	0	30	HJAC	
C[C@@H](C(=O)O)n1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2	575440522	NWPBERQCNHIUHF-HNNXBMFYSA-N	416.452	4.778	0	30	HJAC	
Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)cs1	1030895	XYXRXFPYQYKUON-UHFFFAOYSA-N	414.430	4.818	0	30	HJAC	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2)no1	1027697	MTXMLLXGBAWACQ-UHFFFAOYSA-N	422.466	4.581	0	30	HJAC	
Cc1noc(C)c1S(=O)(=O)Nc1ccc(Oc2c(Cl)cccc2Cl)nc1	8636861	DABGUYWNSKIQMK-UHFFFAOYSA-N	414.270	4.586	0	30	HJAC	
COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CN1CCCCC1	4324626	DBONGOUSWDQJIY-UHFFFAOYSA-N	414.571	4.924	0	30	HJAC	
Fc1cc(Br)c(NC(=S)NCc2cccs2)c(Br)c1	1044676	FBYFGIUEILYWFB-UHFFFAOYSA-N	424.158	4.899	0	30	HJAC	
CCOC(=O)C1=C(C)N(C(=O)Oc2ccccc2)C(SC)=N[C@H]1c1ccccc1	1037093	UAUCHPNDZMQUSQ-IBGZPJMESA-N	410.495	4.798	0	30	HJAC	
O=[S@]1CC[C@H](Nc2nc(-c3ccccc3)nc3scc(-c4ccccc4)c23)C1	78967944	VHNKBVYBWIDNOH-YMGMXPECSA-N	405.548	4.958	0	30	HJAC	
Cc1cccc2c1CCN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@H]2C(=O)O	725241069	VHUQIDVQDWXPQO-XMMPIXPASA-N	413.473	4.928	0	30	HJAC	
O=C(O)c1cc2c(s1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	1535541407	OKRHWENSGRNBEA-UHFFFAOYSA-N	405.475	4.754	0	30	HJAC	
Cc1cc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(N)=O)c(C)cc1Cl	1027889	AVLUOOBKRNWXAE-UHFFFAOYSA-N	420.943	4.585	0	30	HJAC	
COc1ccc([C@@H]2c3ccsc3CCN2S(=O)(=O)c2ccc(Cl)cc2)cc1	1039056	MCDSMNOMBMMJCG-HXUWFJFHSA-N	419.955	4.747	0	30	HJAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccc2c(c1)CCO2	1047170	YKXFXEXOQFJVFK-UHFFFAOYSA-N	403.265	4.822	0	30	HJAC	
Cc1cc(S(=O)(=O)NNc2ncnc3cc(C(C)(C)C)sc23)c(C)cc1Cl	1027837	FFNLZRGHXDVHFW-UHFFFAOYSA-N	424.979	4.564	0	30	HJAC	
COc1cccc(OC)c1C(=O)NC(=O)Nc1c(Cl)cc(Cl)cc1Cl	1023836	OOYOVDVDMXETBN-UHFFFAOYSA-N	403.649	4.626	0	30	HJAC	
COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1ccccc1C(=O)O	1034313	CDUNFVWZZFRDED-UHFFFAOYSA-N	415.854	4.806	0	30	HJAC	
CCC(=O)N(c1ccccc1)C1CCN(C[C@H]2C[C@@H]2C(=O)c2ccc(F)cc2)CC1	3601589	GUZNLZUZPFZNSV-XXBNENTESA-N	408.517	4.552	0	30	HJAC	
CCOC(=O)c1c(NC(=S)Nc2cc(C)nn2-c2ccccc2)sc(C)c1C	1036189	KNRAXQXIZPJXTQ-UHFFFAOYSA-N	414.556	4.845	0	30	HJAC	
CCCCCc1cc(O)cc(O)c1Oc1cc(O)cc2c1C(=O)O[C@]2(O)CCCC	14615156	PJVNXUCWWQWCSS-HSZRJFAPSA-N	416.470	4.834	0	30	HJAC	biogenic
N#CC(=Cc1cccc(OCc2cnc(Cl)s2)c1)S(=O)(=O)c1ccccc1	8873935	MQHBWPOBCZEXOV-UHFFFAOYSA-N	416.911	4.714	0	30	HJAC	
COc1ccc(Cl)c(OC)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1	1031298	IWJHVZABDISESN-UHFFFAOYSA-N	403.649	4.626	0	30	HJAC	
CC1(C)CCc2cc(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1	4325155	DWUNZSYLCFDBMA-UHFFFAOYSA-N	405.464	4.526	0	30	HJAC	
CCCCCCCC(=O)OC[C@H]([C@H](CO)CCC)[C@@H](c1ccccn1)[C@@H](C)C(=O)O	111855024	HVFZJKANFMTOBE-AWWSKVOZSA-N	421.578	4.814	0	30	HJAC	
CCCC[Sn](CCCC)(CCCC)c1ccnc(N(C)C)n1	1535647593	VAMOSJMNJJVYAK-UHFFFAOYSA-N	412.210	4.599	0	30	HJAC	
Cc1cccc(N2CCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)CC2)c1	16297537	NXRASPSNXDNVJR-UHFFFAOYSA-N	413.880	4.713	0	30	HJAC	
S=C(Nc1ccccc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1	1023654	RNCOTBUYGIKVBM-UHFFFAOYSA-N	402.976	4.859	0	30	HJAC	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240692	WKCRVQGPQFGQNY-SEPYTNNBSA-N	405.494	4.901	0	30	HJAC	
O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1ccccc1C(F)(F)F	1028387	WRQIBMGLPJMGFO-UHFFFAOYSA-N	415.293	4.704	0	30	HJAC	
COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cccnc2)cc1	19324524	LHPYLUNQRUFTPR-UHFFFAOYSA-N	403.526	4.506	0	30	HJAC	
CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21	608085	FLGCRGJDQJIJAW-MRXNPFEDSA-N	402.585	4.567	0	30	HJAC	endogenous,world
O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1)Nc1cccc(Cl)c1	3126032	ARZITOZUTNWSOG-UHFFFAOYSA-N	414.796	4.535	0	30	HJAC	
O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(-c2cc(C(F)(F)F)on2)s1	3045760	ODVAQKCBRJPZCH-UHFFFAOYSA-N	409.794	4.843	0	30	HJAC	
CCOC(=O)C1=C(C)N(C(=O)Oc2ccccc2)C(SC)=N[C@@H]1c1ccccc1	1037094	UAUCHPNDZMQUSQ-LJQANCHMSA-N	410.495	4.798	0	30	HJAC	
C[C@H](C(=O)O)n1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2	575440523	NWPBERQCNHIUHF-OAHLLOKOSA-N	416.452	4.778	0	30	HJAC	
Cc1nnc(Sc2nc3ccc(Cl)cc3s2)n1-c1ccc2c(c1)OCCO2	1032409	TXTGGHJNBIEBRL-UHFFFAOYSA-N	416.915	4.761	0	30	HJAC	
CSc1nc2c(Cl)cccc2c2c1c(=O)n(Cc1ccc(Cl)cc1)n2C	1039936	OLYPSPDXQBSCCZ-UHFFFAOYSA-N	404.322	4.965	0	30	HJAC	
O=S(=O)(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(Br)s1	1030645	IKLINLJYCSVLBK-UHFFFAOYSA-N	420.659	4.984	0	30	HJAC	
CCOC(=O)c1nc(C)nc(Sc2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)c1C	13658837	OBDJIDVBIOKKPL-UHFFFAOYSA-N	411.531	4.504	0	30	HJAC	
Cc1cc(C)c(B(c2ccc(Br)cc2)c2c(C)cc(C)cc2C)c(C)c1	1690107263	IDOUJFLTFKEQHR-UHFFFAOYSA-N	405.188	4.816	0	30	HJAC	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3csc(C)n3)cc2)cc1Cl	1030897	MBZCYLUUFWMXEN-UHFFFAOYSA-N	421.931	4.531	0	30	HJAC	
CC1(C)CCc2cc(-c3ccn(S(=O)(=O)c4ccc(Cl)cc4)n3)ccc2O1	1038599	PIYWZLGLQHYXMO-UHFFFAOYSA-N	402.903	4.544	0	30	HJAC	
O[C@H](CSc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	20421531	FRBYSIBLYIDZCW-DEOSSOPVSA-N	418.606	4.547	0	30	HJAC	
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C/C=C/C(=O)O)[C@H]21	223491131	GZNNEBSOVGPMRL-MQQLEHHCSA-N	418.574	4.911	0	30	HJAC	
O[C@H](CSc1cccs1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	19834689	BSQCPSUSGDEXDQ-QFIPXVFZSA-N	424.635	4.608	0	30	HJAC	
COc1cccc2c1c(NC(=O)Nc1ccc(OCc3ccccc3)cc1)nn2C	1032282	NBLZCVMJIHTNDW-UHFFFAOYSA-N	402.454	4.805	0	30	HJAC	
CC(C)=CC(=O)O[C@@H]1[C@H](O)C2=C[C@](O)(C(C)C)CC[C@@H]2[C@]2(C)CCCC(C)(C)[C@@H]12	14411437	KEENXIBOPJRZDN-DQOWPYMWSA-N	404.591	4.795	0	30	HJAC	biogenic
CCNc1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1N	33605637	RSQNEZNUWFHLAB-UHFFFAOYSA-N	400.570	4.608	0	30	HJAC	
CCNCc1cncc(-c2cccc3[nH]nc(-c4nc5c(F)cc(F)cc5[nH]4)c23)c1C	575319712	VWQIQPRBMMSYCE-UHFFFAOYSA-N	418.451	4.864	0	30	HJAC	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3ccccc3c2)N(C)C(=O)N1C	1044186	IFMHTMGPAZTAIK-QHCPKHFHSA-N	400.478	4.896	0	30	HJAC	
Cc1ccccc1N(Cc1ccccc1)C(=S)NCCc1nc2ccccc2[nH]1	45235457	XHOCXNOGLMEEHB-UHFFFAOYSA-N	400.551	4.995	0	30	HJAC	
CC(=NOC(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCCC1	254390987	AHLNDARYEQPTSL-UHFFFAOYSA-N	411.811	4.935	0	30	HJAC	
O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cccc(F)c1	1047087	GULUFDCOGAXLEP-UHFFFAOYSA-N	417.462	4.680	0	30	HJAC	in-vivo
CCOc1ccc(Br)cc1C=NNC(=O)c1ccc(Cl)cc1Cl	254741297	WKZIQCZOBWILHI-UHFFFAOYSA-N	416.102	4.919	0	30	HJAC