smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(C)c1ccc(OC[C@@H](O)CNCCNc2nccc(C(F)(F)F)n2)cc1	4299451	KWZDGFZQAPLLNE-HNNXBMFYSA-N	412.456	3.234	0	30	HGAC	
COc1ccc(NC(=O)C[C@@H](CC(=O)O)c2cc(OC)c(OC)c(OC)c2)cc1	4377491	WOUOXOYLPRMEPB-AWEZNQCLSA-N	403.431	3.308	0	30	HGAC	
CCCCCN(CCCOC)C(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(C)c(C)c1	33884175	CGRMWLDGQYLHRN-FQEVSTJZSA-N	420.550	3.322	0	30	HGAC	
CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(Cl)c1	1034387	RDLPFXVHFDYBNR-NSHDSACASA-N	407.879	3.224	0	30	HGAC	
CCCc1ccc(C(=O)NN2CC(=O)N(c3cc(Cl)cc(Cl)c3)CC2=O)cc1	1030050	HBKPFWBTUACUFE-UHFFFAOYSA-N	420.296	3.466	0	30	HGAC	
CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1cccc(Cl)c1	1031517	VNJOFFFJJPXCGM-UHFFFAOYSA-N	411.892	3.382	0	30	HGAC	
CC(=O)N1[C@H](c2ccccc2OC(=O)c2ccc(Cl)nc2)C[C@@]2(C)CC(=O)N[C@@H]12	44014758	FAJVUSBZVPZYMF-JHVJFLLYSA-N	413.861	3.100	0	30	HGAC	
CCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(C)c3cc(OC)c(OC)cc3CCN12	4335010	DZRBWZRPOBOKKY-HSZRJFAPSA-N	409.486	3.440	0	30	HGAC	
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	5650661	UXKHJBYWTMMOJN-SFTDATJTSA-N	424.497	3.078	0	30	HGAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@](O)(C(F)(F)C(=O)O)C1	1535054638	MUOKJUAVNHWOAU-HXUWFJFHSA-N	403.381	3.092	0	30	HGAC	
CCOC(=O)c1nn(-c2ccccc2)c2nc(Nc3ccc(Cl)cc3)cc(=O)n12	1034228	RBBFADMEISBLBS-UHFFFAOYSA-N	409.833	3.454	0	30	HGAC	
Cc1c(C(=O)Cc2c(O)c3ccccc3oc2=O)sc2nc(C(F)(F)F)nn12	1041590	CQBBCBWPEJUYCY-UHFFFAOYSA-N	409.345	3.355	0	30	HGAC	
CN1CC[C@]2(C(=O)O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]2C1	399682578	BOMRWAPQXPQDGX-FYSMJZIKSA-N	406.482	3.274	0	30	HGAC	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118929319	DKPMWHFRUGMUKF-YBXVSMIRSA-N	408.579	3.449	0	30	HGAC	
CON=Cc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1	254632123	QEEBOUMSFBGTCJ-UHFFFAOYSA-N	402.838	3.191	0	30	HGAC	
CCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(N)nc2ncnn12	33895353	GAYBUFXUXTWHET-UHFFFAOYSA-N	411.473	3.097	0	30	HGAC	
COc1ccc(C(=O)NC(NCc2cccnc2)(C(F)(F)F)C(F)(F)F)cc1	20458907	LFRDEFWASKUDCN-UHFFFAOYSA-N	407.314	3.431	0	30	HGAC	
CC(C)(C)OC(=O)N1CCC(N[C@H]2CCN(C(=O)OCc3ccccc3)C2)CC1	205941537	VRIPVQVBWTYIDT-IBGZPJMESA-N	403.523	3.387	0	30	HGAC	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN=Cc3cccc(Cl)c3)CC2)cc1	254289071	NOQQRYLZOAEGBH-UHFFFAOYSA-N	419.934	3.199	0	30	HGAC	
Cc1cc(C)c(-n2c(SCC(=O)c3ccc4c(c3)OCCO4)n[nH]c2=O)c(C)c1	1033990	VILDOPOBYRKXPD-UHFFFAOYSA-N	411.483	3.232	0	30	HGAC	
COc1ccc(OC[C@@H](O)CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1	1032798	AJKQRLHUSKHCJO-ZDUSSCGKSA-N	400.353	3.155	0	30	HGAC	
CCc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1	1035591	ZGLQBJMWXUAIGS-UHFFFAOYSA-N	424.888	3.490	0	30	HGAC	
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)NCCN(C)C	1615672055	UKPHQRFDONRCGN-UHFFFAOYSA-N	417.897	3.429	0	30	HGAC	
CC(C)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1N	1037602	DKFUXXKBOVSAIR-UHFFFAOYSA-N	401.893	3.206	0	30	HGAC	
O=S(=O)(C[C@@H](O)COc1ccc(Br)cc1)c1ccc(Cl)cc1	1042340	PUZNGBBDWPDJSG-ZDUSSCGKSA-N	405.697	3.316	0	30	HGAC	
O=C(c1nnc(-c2ccccc2)o1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	20431998	JIHJJVZGCGNKOJ-UHFFFAOYSA-N	403.364	3.113	0	30	HGAC	
Cn1c(SCC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccccc1	1046878	SWYZHUVRBYYFAE-UHFFFAOYSA-N	413.528	3.277	0	30	HGAC	
CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(C)c3cc(OC)c(OC)cc3CCN12	4335009	DZRBWZRPOBOKKY-QHCPKHFHSA-N	409.486	3.440	0	30	HGAC	
COC(=O)c1cc(=O)c2cc(NC(=O)c3ccc(OC(F)(F)F)cc3)ccc2[nH]1	1043837	UQGCQKMGTSJJOS-UHFFFAOYSA-N	406.316	3.466	0	30	HGAC	
O=C(O)c1c[nH]c2c(c1=O)CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	1535320932	YBZDRBZKDJPTAC-UHFFFAOYSA-N	416.433	3.380	0	30	HGAC	
C[S@@](=O)C1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	725241048	TTXHATDMHOKXKH-GDLZYMKVSA-N	413.495	3.233	0	30	HGAC	
O=S(=O)(c1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	19880303	DPCFSKKKYJEZJP-UHFFFAOYSA-N	421.391	3.280	0	30	HGAC	
CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1	43203642	WGEWUYACXPEFPO-UHFFFAOYSA-N	407.458	3.316	0	30	HGAC	
CC(C)(C)c1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1	1033344	CZBSTGSMQJGABN-LJQANCHMSA-N	411.477	3.093	0	30	HGAC	
O=C(O)[C@@H]1Cc2ccc(O)cc2[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)N1	199828814	IDCMPIIPATXNMJ-XZOQPEGZSA-N	415.445	3.388	0	30	HGAC	
COC(=O)c1cccc2c(I)nn(C(=O)OC(C)(C)C)c12	95642149	LNXJQBKFTLKWKL-UHFFFAOYSA-N	402.188	3.211	0	30	HGAC	
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)NC1=C(O)O[C@]2(C1)[C@H]1O[C@H]1C(=O)[C@H]1O[C@H]12	575409180	SXZITILEJOKRNK-WEPGXELJSA-N	417.502	3.215	0	30	HGAC	
Cc1csc2ncnc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c12	1027186	YGVIRBQDOMLUCW-UHFFFAOYSA-N	408.936	3.164	0	30	HGAC	
COc1ccc(NC(=O)C[C@H](CC(=O)O)c2cc(OC)c(OC)c(OC)c2)cc1	4377492	WOUOXOYLPRMEPB-CQSZACIVSA-N	403.431	3.308	0	30	HGAC	
COc1ccc2c(c1)c1oc(C(=O)Nc3nn[nH]n3)c(OC)c1n2-c1ccccc1	5141327	YCXRJOZNRPGVCN-UHFFFAOYSA-N	404.386	3.159	0	30	HGAC	investigational
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2C)cc1	254702842	DKWRYMXIZKQQAX-BBWFWOEESA-N	406.360	3.190	0	30	HGAC	
O=C(c1sccc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19834847	KVRLKJHFLJLNMY-UHFFFAOYSA-N	409.305	3.197	0	30	HGAC	
COc1cc(-c2nc3ccccc3c(=O)n2[C@@H](C(=O)O)C(C)C)cc(OC)c1OC	33885409	NADUPBAJEHIKOM-GOSISDBHSA-N	412.442	3.371	0	30	HGAC	
Fc1ccc(NC(=S)N2CCN(c3nccc(C(F)(F)F)n3)CC2)c(F)c1	1023266	BOOIJSKTOMQIOY-UHFFFAOYSA-N	403.380	3.293	0	30	HGAC	
O=C(NCCCCn1cc(C(=O)O)nn1)OCC1c2ccccc2-c2ccccc21	723264654	WSAOIKVSAXSXOW-UHFFFAOYSA-N	406.442	3.295	0	30	HGAC	
CC(C)CCn1cc(CCNC(=O)Cn2nc3c(cc2=O)CCCC3)c2ccccc21	888088248	ACSMEKKVEDQSRG-UHFFFAOYSA-N	420.557	3.482	0	30	HGAC	
Cc1nc(C(F)(F)F)ccc1NC(=O)NCCNc1nccc(C(F)(F)F)n1	4299542	QWYLRYBGKZUUBP-UHFFFAOYSA-N	408.306	3.451	0	30	HGAC	
CO[C@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	256008375	WCGMPEINEPPANH-WBWVDNPISA-N	400.471	3.290	0	30	HGAC	
Cc1c(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cnn1C	44321888	ALKAGOOBOUKYFV-OAQYLSRUSA-N	405.454	3.263	0	30	HGAC	
C[C@H](CCC(=O)O)[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]3C[C@@H](O)[C@@]21C	1548337554	BHQCQFFYRZLCQQ-SIZYHIEPSA-N	408.579	3.449	0	30	HGAC	
Cc1c(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cnn1C	44321886	ALKAGOOBOUKYFV-NRFANRHFSA-N	405.454	3.263	0	30	HGAC	
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)NC1=C(O)O[C@@]2(C1)[C@H]1O[C@H]1C(=O)[C@H]1O[C@H]12	575409182	SXZITILEJOKRNK-YGGOXHGJSA-N	417.502	3.215	0	30	HGAC	
S=C(NC[C@@H]1CCC[C@@H]1NC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2)N[C@@H]1C[C@H]2C=C[C@H]1C2	100242711	WCMGVWLHTSYYDL-QGBULDMBSA-N	416.660	3.013	0	30	HGAC	
C[C@H](CCC(=O)O)[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]3C[C@@H](O)[C@@]21C	1548337552	BHQCQFFYRZLCQQ-JTROSLEWSA-N	408.579	3.449	0	30	HGAC	
NC(=O)c1cc(F)cc2cn(-c3ccc(CNCC4(CO)CCCCC4)cc3)nc12	118492151	LBZAKMXSRGSAHE-UHFFFAOYSA-N	410.493	3.296	0	30	HGAC	
CCC(CC)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O	146708413	KWEIEPKOLYAFKI-UHFFFAOYSA-N	407.518	3.427	0	30	HGAC	in-vitro
CC[C@@H](C)c1nc2c(CCCNC(=N)N)[nH]c(-c3c[nH]c4ccccc34)cn-2c1=O	2598965	ZWPWSXGBDMGKKS-CYBMUJFWSA-N	405.506	3.076	0	30	HGAC	biogenic
CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@]2(C)CCOC2)c1O	1772575043	DNXKACKCTLURQN-FZKQIMNGSA-N	414.911	3.229	0	30	HGAC	
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CNC1=O	71118858	MNASKBKMMDZKHG-AOIWGVFYSA-N	418.584	3.175	0	30	HGAC	
Cc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1N1CCOCC1	1033194	WHBIEXGQBUBETC-UHFFFAOYSA-N	400.276	3.293	0	30	HGAC	
O=S(=O)(NCc1ccc(-c2cccs2)cc1)c1ccc(N2CCOCC2)nc1	20223763	XEKLVPYZJQOXOP-UHFFFAOYSA-N	415.540	3.125	0	30	HGAC	
Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCCCO)oc21	39127113	BSBIECJMGZSOHT-UHFFFAOYSA-N	402.878	3.420	0	30	HGAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(O)(C(F)(F)C(=O)O)CC1	1535514129	UFDDQXPDFOBZQF-UHFFFAOYSA-N	417.408	3.482	0	30	HGAC	
CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1	4324647	NOKJJTIAXHFZLF-UHFFFAOYSA-N	405.520	3.160	0	30	HGAC	
CC(C)OC(=O)[C@@H](C)NP(=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1	1774020842	AKJFNPCODWABJO-HUUCEWRRSA-N	400.412	3.033	0	30	HGAC	
Cc1csc2c(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ncnc12	1027166	NJIXAVBTETYCRU-UHFFFAOYSA-N	408.936	3.164	0	30	HGAC	
COC(=O)C[C@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	958528989	JYSXSPVSKGMGCQ-VLIAUNLRSA-N	409.438	3.274	0	30	HGAC	
CC(=O)O[C@H]1C[C@H](OC(=O)c2ccc(C)cc2)[C@@H](COC(=O)c2ccc(C)cc2)O1	198639832	AEEIKTDMFUOGDM-PWRODBHTSA-N	412.438	3.364	0	30	HGAC	
O=P(O)(O)Oc1c(Br)cc(Br)cc1Br	34580348	ZYJGTJPFUNENTH-UHFFFAOYSA-N	410.780	3.446	0	30	HGAC	
Nc1nc([C@@H]2COc3ccccc3O2)ncc1S(=O)(=O)c1ccc(Cl)cc1	1040106	UBKHYQDFPJTZGH-HNNXBMFYSA-N	403.847	3.058	0	30	HGAC	
CN1c2ccccc2C(O)=C(C(=O)Nc2ccc(OC(F)(F)F)cc2)S1(=O)=O	4643807	YAPXJVYLTJVLPU-UHFFFAOYSA-N	414.361	3.230	0	30	HGAC	
C[C@H](CCC(=O)O)[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]3C[C@H](O)[C@@]21C	2573072	BHQCQFFYRZLCQQ-UEXPSFCYSA-N	408.579	3.449	0	30	HGAC	endogenous,in-man
CSc1cccc(NC(=O)CSc2nnc(-c3ccc4nonc4c3)n2C)c1	1040121	LFBINDDCZZWUTN-UHFFFAOYSA-N	412.500	3.471	0	30	HGAC	
C[S@](=O)(=NS(=O)(=O)NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1	100216781	JGZSGTFYXCJPOB-AREMUKBSSA-N	421.422	3.229	0	30	HGAC	
Cc1ccc(-n2c(SCCC(=O)O)nc3c(cnn3-c3ccccc3)c2=O)cc1	4168661	VHYZMGRBUKCWJL-UHFFFAOYSA-N	406.467	3.447	0	30	HGAC	
COc1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1	1027686	CLHUTFZKEFDSAS-UHFFFAOYSA-N	402.432	3.436	0	30	HGAC	
Cc1c(C(=O)O)nnn1[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240971	ONAIAKFSKWOVKV-OAHLLOKOSA-N	418.453	3.481	0	30	HGAC	
CCOC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12	1039155	CQZZTFWSVOOPJL-UHFFFAOYSA-N	419.250	3.452	0	30	HGAC	
CC(C)(C)OC(=O)N1CCC(N(CCC(=O)O)C(=O)OCc2ccccc2)CC1	642881881	AANKBPHFTFTDII-UHFFFAOYSA-N	406.479	3.499	0	30	HGAC	
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1	20223877	FYYIAYNXHLFGKJ-UHFFFAOYSA-N	405.829	3.265	0	30	HGAC	
O=[N+]([O-])c1ccc(OCCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	111891542	IXBVTQBLDYIPSB-UHFFFAOYSA-N	408.279	3.167	0	30	HGAC	
CC1(C)[C@H]2CC[C@@]1(S(=O)(=O)N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1)C(=O)C2	100039307	JQCDHEFXJXUUGC-XHRGMSINSA-N	412.555	3.495	0	30	HGAC	
COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1	19835148	PFCONRCWXPUVFV-UHFFFAOYSA-N	412.490	3.400	0	30	HGAC	
CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	1035267	YHCJKBAJKHHDCI-UHFFFAOYSA-N	408.442	3.337	0	30	HGAC	
COC(=O)c1sccc1S(=O)(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1	8636564	JSNWVDFOTNUKSM-UHFFFAOYSA-N	421.525	3.305	0	30	HGAC	
COC(=O)c1sc2ccccc2c1OS(=O)(=O)c1ccc(OC)c(OC)c1	2162623	HEGPBKRTWPUXCT-UHFFFAOYSA-N	408.453	3.473	0	30	HGAC	
COC(=O)[C@@H]1CC[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	958741649	AGVHOUFMNUARLG-JLTOFOAXSA-N	409.438	3.274	0	30	HGAC	
Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1	11617052	GWNHAOBXDGOXRR-POXGOYDTSA-N	423.797	3.407	0	30	HGAC	biogenic,in-man
C[C@H](CCC(=O)O)[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]3C[C@H](O)[C@@]21C	261078616	BHQCQFFYRZLCQQ-ILKYQQRQSA-N	408.579	3.449	0	30	HGAC	
O=C(c1csc(-c2ccc(OCc3ccc4nonc4c3)cc2)n1)N1CCOCC1	36049456	CJFOCIXDEBTFAP-UHFFFAOYSA-N	422.466	3.398	0	30	HGAC	
CC[C@@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)c(C)cc3C)[C@H](O)[C@@]2(C)[C@@]1(C)O	575409175	SDPWKZIWFHMHNV-IYVOXDQLSA-N	402.487	3.034	0	30	HGAC	
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCCCO)c2)c1	2382215902	JBOYMXAZAXJHNF-UHFFFAOYSA-N	418.490	3.012	0	30	HGAC	
Cc1ccc(N2CC(=O)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1	1036166	VPZYFIQFHOKOJC-UHFFFAOYSA-N	407.257	3.214	0	30	HGAC	
CO[C@H]1O[C@@H]2CO[C@H](C)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	256008374	WCGMPEINEPPANH-CMYXFABPSA-N	400.471	3.290	0	30	HGAC	
CCOC(=O)c1c(C)nn(-c2ncccc2NC(=S)NC(=O)c2ccccc2)c1C	1043819	CGQXPURLAWVQIU-UHFFFAOYSA-N	423.498	3.188	0	30	HGAC	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2C)cc1	143425078	DKWRYMXIZKQQAX-GVDBMIGSSA-N	406.360	3.190	0	30	HGAC	
C/[S@@](=N\S(=O)(=O)c1cccc2nsnc12)c1ncccc1C(F)(F)F	4347603	ZDQYUMNQGMXALK-DEOSSOPVSA-N	406.436	3.285	0	30	HGAC	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@H](O)[C@@H]3O)ccc2Cl)cc1	301054944	QKDRXGFQVGOQKS-VIYGXFRKSA-N	424.946	3.173	0	30	HGAC	
O=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc3c(c2)OCO3)[C@H]1c1cccnc1	1041555	GAIWPVTYCYLGDP-RTWAWAEBSA-N	402.406	3.376	0	30	HGAC	
C[S@](=O)c1nc2cccc(C(F)(F)F)c2c(=O)n1Cc1c(F)cccc1F	1565503831	NSBKUBYHPYQZJS-MHZLTWQESA-N	402.344	3.479	0	30	HGAC	
COC(=O)C1=CC(C(=O)c2ccc(Cl)cc2)=NN(c2ccccc2)[C@H]1C(=O)OC	1033464	HJVXBYRVWJCMEK-GOSISDBHSA-N	412.829	3.040	0	30	HGAC	
CCCc1c(Cc2ccc(-c3sccc3-c3nnn[nH]3)cc2)c(O)nc2ncnn12	33895355	BTQWTLHWMRGPRY-UHFFFAOYSA-N	418.486	3.282	0	30	HGAC	
O=C1O[C@]2(c3ccc(O)cc3Oc3cc(OP(=O)(O)O)ccc32)c2ccccc21	34528242	HDOJLRKTZYZDFR-FQEVSTJZSA-N	412.290	3.432	0	30	HGAC	
CCOC(=O)[C@@H]1CC[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	958742284	VYYIPPLTCRPPKH-UXHICEINSA-N	409.438	3.416	0	30	HGAC	
Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1	8626542	RNCCJEAAEUFUFH-UHFFFAOYSA-N	422.450	3.065	0	30	HGAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)N1CCOCC1	1048694	PETWKVOQEFEXLS-UHFFFAOYSA-N	400.287	3.304	0	30	HGAC	
CCN1CCC[C@@H]1CNC(=O)c1c(OC)c(Cl)cc(Br)c1OC	2021793	MWGNFOKKFFBHLD-SNVBAGLBSA-N	405.720	3.334	0	30	HGAC	
CC1(c2ccc(CCOc3ccc(/C=C4/SC(=O)NC4=O)cc3)nc2)OCCO1	6569644	DLZDCEKRRJKXND-LDADJPATSA-N	412.467	3.247	0	30	HGAC	
COc1cccc(C=NNC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)c1	15987491	OQUPXMMXORDSBV-UHFFFAOYSA-N	409.393	3.429	0	30	HGAC	
COC(=O)[C@H]1CC[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	958741650	AGVHOUFMNUARLG-VBKZILBWSA-N	409.438	3.274	0	30	HGAC	
O=C(O)CCOCCNC(=O)c1ccc(NC(=O)O[C@@H]2CC/C=C/CCC2)cc1	2265352369	WGRSCQJGPHCEEI-ZMXQLYDGSA-N	404.463	3.345	0	30	HGAC	
COc1ccc([C@@H]2OC(=O)N3C[C@@H](O)c4cc(OC)c(OC)cc4[C@@H]23)cc1OC	39136235	WSSKBGIFMKYWHB-UAOJZALGSA-N	401.415	3.003	0	30	HGAC	
C[S@@](=NS(=O)(=O)c1cccc2nsnc12)c1ccc(C(F)(F)F)cn1	4347601	DFVQDIUMEUUABD-DEOSSOPVSA-N	406.436	3.285	0	30	HGAC	
Cc1ccc(C)n1-c1nn(S(=O)(=O)c2cccc3nonc23)c2cccc(F)c12	1029114	DYCFANCIFJWIBI-UHFFFAOYSA-N	411.418	3.356	0	30	HGAC	
O=C(O)COCC(=O)Nc1ccccc1SCc1noc(-c2cccs2)n1	4390618	WJMNDAJVGNCCLX-UHFFFAOYSA-N	405.457	3.130	0	30	HGAC	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1	301054945	QKDRXGFQVGOQKS-XIYVOTBMSA-N	424.946	3.173	0	30	HGAC	
FC(F)(F)c1ccc(CN2CCC(N3CCN(Cc4ccccn4)CC3)CC2)cn1	24974165	UIAMJOOZNLVZEK-UHFFFAOYSA-N	419.495	3.278	0	30	HGAC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21C	96328461	IGYYPGYPIFEQCO-FAHHTRBZSA-N	400.515	3.404	0	30	HGAC	
Cn1c(C[C@H]2Sc3ccccc3NC2=O)nnc1SCC(=O)c1ccccc1	1039267	YDTFZPVMKCIURQ-QGZVFWFLSA-N	410.524	3.446	0	30	HGAC	
CCOC(=O)C[C@]1(c2cccc(OC)c2OC)C=CCC[C@H]1[C@@H]1COC(=O)N1C	2265351881	LMXAFVUUFCZBFU-GIMINZRKSA-N	403.475	3.312	0	30	HGAC	
O=S(=O)(c1sc(Br)cc1Br)N1CCSCC1	1039592	WZNGEJLSFDYQNJ-UHFFFAOYSA-N	407.174	3.011	0	30	HGAC	
CC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccccc2S[C@@H]1c1ccc(O)cc1	22056228	ALISTFINEQANJP-VQTJNVASSA-N	400.500	3.066	0	30	HGAC	in-vitro
CCOC(=O)c1cc(-c2ccnn2S(=O)(=O)c2ccc(Cl)cc2Cl)on1	1031539	HUJQYOPOTIWKNJ-UHFFFAOYSA-N	416.242	3.259	0	30	HGAC	
Cn1c(SCC(=O)N=[S@@](C)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F	13466277	DAJBEVYXKWLRRW-VWLOTQADSA-N	412.846	3.263	0	30	HGAC	
COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)C2	584641404	KBXLMOYQNDMHQT-QGZVFWFLSA-N	401.459	3.391	0	30	HGAC	
Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1CCO	95080193	LIXPWXKRADRKMY-UHFFFAOYSA-N	405.926	3.319	0	30	HGAC	
Cc1cccc2cc(CN(C(=O)c3cnccn3)C3CCCCC3)c3nnnn3c12	1376745	APCLTSZOGLQWRN-UHFFFAOYSA-N	401.474	3.351	0	30	HGAC	
Clc1ccc(B2OB(c3ccc(Cl)cc3)OB(c3ccc(Cl)cc3)O2)cc1	196079346	ZCHBYQYTFUBZMM-UHFFFAOYSA-N	415.086	3.196	0	30	HGAC	
C[S@](=O)c1nc2cccc(OC(F)F)c2c(=O)n1Cc1c(F)cccc1F	1565503828	LGDBQOBPIFSCAH-MHZLTWQESA-N	400.353	3.062	0	30	HGAC	
O=C1NCCN1CCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	1041974	ZPMMPPMTBUMGBH-UHFFFAOYSA-N	400.348	3.036	0	30	HGAC	
Cc1ccc(S(=O)(=O)NNC(=S)Nc2ccc(Br)c(C)c2)cc1	1041792	GPLOXJNNRRTCPW-UHFFFAOYSA-N	414.350	3.246	0	30	HGAC	
O=C(c1ccc(-n2cccn2)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1	19835146	SSKPCZGNEJTDPQ-UHFFFAOYSA-N	401.392	3.249	0	30	HGAC	
COc1ccc(OS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)cc1	2153044	BORQZNOUNKDANE-UHFFFAOYSA-N	410.494	3.357	0	30	HGAC	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)Oc2cc(Cl)cc(Cl)c2)cc1	2143839	QLRXFBBLRGELKX-UHFFFAOYSA-N	400.239	3.415	0	30	HGAC	
CCOC(=O)c1cc(CSc2n[nH]c(=O)n2-c2ccccc2C(F)(F)F)on1	3119935	OWZJENAMSYFSBQ-UHFFFAOYSA-N	414.365	3.036	0	30	HGAC	
CCOC(=O)[C@@](NCc1ccco1)(NC(=O)c1ccccc1Cl)C(F)(F)F	20432339	HJVWCVNPHZGCTO-MRXNPFEDSA-N	404.772	3.274	0	30	HGAC	
CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C	96328366	BSHYASCHOGHGHW-CYXPNJIJSA-N	418.505	3.446	0	30	HGAC	
CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(C)c(C)c1	33884174	CGRMWLDGQYLHRN-HXUWFJFHSA-N	420.550	3.322	0	30	HGAC	
CS(=O)(=O)CC[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1	725712294	VLIFJHGGMNCYRN-QHCPKHFHSA-N	409.551	3.364	0	30	HGAC	
Cc1c(C(=O)O)nnn1[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240970	ONAIAKFSKWOVKV-HNNXBMFYSA-N	418.453	3.481	0	30	HGAC	
CCN(CCCC(=O)N1CCC(C(=O)N(C)C)CC1)[C@@H](C)Cc1ccc(OC)cc1	4213537	FUWZBLSXACKFQX-IBGZPJMESA-N	417.594	3.055	0	30	HGAC	biogenic,in-man
CCN1C(=O)N(C[C@@H](O)CN2CCCCC2)C(c2ccccc2)(c2ccccc2)C1=O	5650372	GJHCNIKTTWBDFW-QFIPXVFZSA-N	421.541	3.061	0	30	HGAC	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OS(=O)(=O)O)c1ccnc2ccc(OC)cc12	59393176	SYDYQSROSAGYFZ-AFHBHXEDSA-N	404.488	3.000	0	30	HGAC	
CCn1nc(C)cc1-c1nnc(SCC(=O)Nc2ccccc2)n1CCCOC	2151034	HUYCSAVBBOBIKG-UHFFFAOYSA-N	414.535	3.237	0	30	HGAC	
Cc1nnsc1-c1c(C(=O)N2CCOCC2)c(C)nn1-c1ccc(Cl)cc1	1031984	PXCJPZQTBOXETE-UHFFFAOYSA-N	403.895	3.133	0	30	HGAC	
CC(C)(C)c1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1	1033345	CZBSTGSMQJGABN-IBGZPJMESA-N	411.477	3.093	0	30	HGAC	
CC(C)(C)OC(=O)N(C1c2ccccc2Oc2ccccc21)[C@@H](CC(N)=O)C(=O)O	45331611	OHSROBZBMVIUMC-HNNXBMFYSA-N	412.442	3.447	0	30	HGAC	
CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCF)[C@@H](c1ccc(I)cc1)C2	26830684	FWXXADKIJMPYFM-JJXSEGSLSA-N	417.262	3.370	0	30	HGAC	
O=S(=O)(c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	19880069	QZXLPUPEIBAPDT-UHFFFAOYSA-N	405.829	3.265	0	30	HGAC	
CCc1nc2c(OC(F)(F)F)cccc2c(=O)n1NC(=O)Cc1cccc(F)c1	39124369	LJANVIBDHLJBJP-UHFFFAOYSA-N	409.339	3.309	0	30	HGAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118929321	DKPMWHFRUGMUKF-XBYGYEFGSA-N	408.579	3.449	0	30	HGAC	
COC(=O)[C@H](CC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)Cc1ccccc1	498051159	ZGLLFEFLIWWNNC-SFHVURJKSA-N	418.534	3.266	0	30	HGAC	
C[S@@](=O)c1nc2cccc(OC(F)F)c2c(=O)n1Cc1c(F)cccc1F	1565503827	LGDBQOBPIFSCAH-HHHXNRCGSA-N	400.353	3.062	0	30	HGAC	
CCn1nc(C)c(Br)c1-c1nc(CS(=O)(=O)c2ccsc2)no1	1047051	NMOYEQAAADDENJ-UHFFFAOYSA-N	417.310	3.059	0	30	HGAC	
COC(=O)[C@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl	2265385327	JABCRSAQEYNUAS-SFHVURJKSA-N	408.241	3.438	0	30	HGAC	
COC(CNC(=O)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl)OC	4323445	UXMFIHYKAYKLFO-UHFFFAOYSA-N	413.257	3.459	0	30	HGAC	
CCOC(=O)CCN(SNCC(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C	34402756	UFPBEOUEIWBEML-UHFFFAOYSA-N	410.536	3.122	0	30	HGAC	
CNc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1CN(C)C(=O)C(F)(F)F	5138894	SEFXDWDSQVWXEL-UHFFFAOYSA-N	415.437	3.358	0	30	HGAC	
O=S(=O)(c1ccc(F)cc1)N1CCCN(c2c(Cl)cncc2Cl)CC1	19834988	ZJXVPSJHWCLLHH-UHFFFAOYSA-N	404.294	3.429	0	30	HGAC	
CC[C@@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)c(C)cc3C)[C@H](O)[C@]2(C)[C@@]1(C)O	575409178	SDPWKZIWFHMHNV-QEBBTIEXSA-N	402.487	3.034	0	30	HGAC	
CC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccccc2S[C@H]1c1ccc(O)cc1	13650942	ALISTFINEQANJP-UXHICEINSA-N	400.500	3.066	0	30	HGAC	in-vitro
CC(C)CCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O	142001371	IFBVBIINWZIPMK-YVNJGZBMSA-N	402.572	3.348	0	30	HGAC	
CC(C)(C)OC(=O)NOCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1	2265339993	RDOXWKFGIQFTSW-BDUNBXCCSA-N	416.515	3.091	0	30	HGAC	
Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@H](c2cccc(Cl)c2)O1	11617053	GWNHAOBXDGOXRR-GMYLUUGSSA-N	423.797	3.407	0	30	HGAC	biogenic
CN(C)CCCOC1=NN(c2ccccc2)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	38652303	XMGIYAGKXBYAQX-IBGZPJMESA-N	421.950	3.284	0	30	HGAC	
C[N+](C)(C)CCCNc1cc(Br)c(N)c2c1C(=O)c1ccccc1C2=O	5116001	BCWCWFXROCIVIO-UHFFFAOYSA-O	417.327	3.315	0	30	HGAC	
CC(=O)Nc1cccc(-n2nnc(SCC(=O)c3cc(-c4ccccc4)no3)n2)c1	1030094	ZSSIYCOJZBCFEO-UHFFFAOYSA-N	420.454	3.251	0	30	HGAC	
Cc1cc(N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)c2ccccc2n1	4336359	RZZUUJGQNVXVFI-UHFFFAOYSA-N	418.497	3.075	0	30	HGAC	
CCOC(=O)O[C@@H]1CCN(C(=O)OCC)[C@H]1C1([S@@](=O)c2ccc(C)cc2)CC1	96327776	QYQQHGIMEABPGX-FGHSDJDKSA-N	409.504	3.408	0	30	HGAC	
CCOC(=O)CSc1nc(SCC(=O)OCC)c2c3c(sc2n1)CCC3	4335523	MLJWHEUWWRHEKI-UHFFFAOYSA-N	412.558	3.490	0	30	HGAC	
Cn1ncc2c1CCN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2C(=O)O	1535647565	UAYPBQDAALYDDL-NRFANRHFSA-N	403.438	3.353	0	30	HGAC	
COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@H]13	96029824	JUKPWJGBANNWMW-MBACUCJVSA-N	414.498	3.125	0	30	HGAC	
O=S(=O)(CCS(=O)(=O)c1c(F)c(F)cc(F)c1F)c1ccc(Cl)cc1	2158776	BOABGHRPCCGTPW-UHFFFAOYSA-N	416.801	3.144	0	30	HGAC	
O=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]1c1cccnc1	1041554	GAIWPVTYCYLGDP-NHCUHLMSSA-N	402.406	3.376	0	30	HGAC	
O=C(CCCCCCN1C(=O)c2ccccc2C1=O)N[C@@H](O)C(Cl)(Cl)Cl	98095400	NQWJCTHCMBJUAG-INIZCTEOSA-N	421.708	3.038	0	30	HGAC	
Cc1c(NS(=O)(=O)c2ccc(-c3ccno3)s2)c(=O)n(-c2ccccc2)n1C	12340548	UWAPEMMFJYBHSD-UHFFFAOYSA-N	416.484	3.002	0	30	HGAC	
CC(C)n1cc(C(=O)Nc2ccc(C(=O)N3CCNC(=O)C3)cc2)c2ccccc21	1565524127	AWCYCVZREIKMPP-UHFFFAOYSA-N	404.470	3.047	0	30	HGAC	
Cc1noc(C)c1S(=O)(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1	19835191	VYXICDUMCQKFDO-UHFFFAOYSA-N	409.511	3.368	0	30	HGAC	
COC(=O)[C@@H](CC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)Cc1ccccc1	498051158	ZGLLFEFLIWWNNC-GOSISDBHSA-N	418.534	3.266	0	30	HGAC	
O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1I	1040970	QRRNZHJJUQFRIU-UHFFFAOYSA-N	407.660	3.423	0	30	HGAC	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1	301054942	QKDRXGFQVGOQKS-JRSUCEMESA-N	424.946	3.173	0	30	HGAC	
CCOC(=O)[C@]12CN(C(=O)OCc3ccccc3)C[C@H]1CN(C(=O)OC(C)(C)C)C2	95629283	UHDVUTAIVJSIAF-JTSKRJEESA-N	418.490	3.055	0	30	HGAC	
Cn1cnc([C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C(=O)O)c1	725262445	CRJANCMYFCWZSH-WOJBJXKFSA-N	417.465	3.469	0	30	HGAC	
COc1ccc(OC)c(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C)c1	1038000	VZRJQENMYZZVQT-ZDUSSCGKSA-N	407.488	3.029	0	30	HGAC	
Nc1nc([C@H]2COc3ccccc3O2)ncc1S(=O)(=O)c1ccc(Cl)cc1	1040107	UBKHYQDFPJTZGH-OAHLLOKOSA-N	403.847	3.058	0	30	HGAC	
CCN1C(=O)N(C[C@H](O)CN2CCCCC2)C(c2ccccc2)(c2ccccc2)C1=O	5650371	GJHCNIKTTWBDFW-JOCHJYFZSA-N	421.541	3.061	0	30	HGAC	
CC(=O)N1CN(CCCc2ccccc2)N(C(C)=O)CN1CCCc1ccccc1	141770960	SLJBVKSLMCKYPV-UHFFFAOYSA-N	408.546	3.312	0	30	HGAC	
COc1cc2c(c(OC)c1OC)OC[C@H](c1cc(OC)c(OC)c(OC)c1OC)C2	32292401	PWUOTFPSOJBWCO-CYBMUJFWSA-N	420.458	3.466	0	30	HGAC	
COc1cccc2c(I)cn(S(=O)(=O)c3ccccc3)c12	757185242	BNEQTVPGCORKRA-UHFFFAOYSA-N	413.236	3.492	0	30	HGAC	
COc1ccc(C(=O)NC(=O)N=[S@@](C)(=O)c2ccc(C(F)(F)F)cn2)cc1	13466284	ZMJWWTGFHUMENW-MHZLTWQESA-N	401.366	3.116	0	30	HGAC	
CN(c1cnn(-c2ccc(Cl)cc2Cl)c(=O)c1Cl)N1CC(C)(C)C1=O	1046944	LKFFPDFMXPXJKX-UHFFFAOYSA-N	401.681	3.412	0	30	HGAC	
COC(=O)Cc1ccc(OCc2ccccc2I)c(C=O)c1	38239322	SKKVZQIOYBZXBO-UHFFFAOYSA-N	410.207	3.398	0	30	HGAC	
CC(=O)OC[C@@]1(O)CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@@H](O)[C@@]1(C)COC(C)=O	223527602	BQQCSRFFINZFKJ-SSQXTBJISA-N	422.562	3.227	0	30	HGAC	
Clc1n[nH]c2cc(I)cc(I)c12	43220586	ORMKPHDGOVPLMA-UHFFFAOYSA-N	404.376	3.426	0	30	HGAC	
CN1c2ccccc2[C@@H](NCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O	22066978	BYPYVXCZPZLHBO-LJQANCHMSA-N	408.907	3.412	0	30	HGAC	in-vitro
FC(F)(F)c1ccc(N2CCN(C[C@H]3CN(Cc4ccccc4)CCO3)CC2)nc1	4324557	NXPVHLBNNYVZNP-FQEVSTJZSA-N	420.479	3.123	0	30	HGAC	
O=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1C=CC(C(F)(F)F)=NCC1	1029589	HHPJWICNPRDCRX-UHFFFAOYSA-N	421.345	3.071	0	30	HGAC	
Cc1ccc(C=NNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	254293132	GEEMKJNHGVXCSL-UHFFFAOYSA-N	419.934	3.199	0	30	HGAC	
FC(F)(F)c1ccc(N2CCN(C[C@@H]3CN(Cc4ccccc4)CCO3)CC2)nc1	4324556	NXPVHLBNNYVZNP-HXUWFJFHSA-N	420.479	3.123	0	30	HGAC	
C[S@@](=O)(=NS(=O)(=O)NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1	13466333	JGZSGTFYXCJPOB-SANMLTNESA-N	421.422	3.229	0	30	HGAC	
O=C(c1cccs1)c1nn(-c2ccccc2)c2nc(=O)c(Cc3ccccc3)nn12	1035582	RXKPDIXYYPIKOJ-UHFFFAOYSA-N	413.462	3.159	0	30	HGAC	
O=C(O)[C@@H]1Cc2ccc(O)cc2[C@@H](C(=O)OCC2c3ccccc3-c3ccccc32)N1	199828864	IDCMPIIPATXNMJ-GOTSBHOMSA-N	415.445	3.388	0	30	HGAC	
C[C@H](CCC(=O)O)[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]3C[C@@H](O)[C@@]21C	40164239	BHQCQFFYRZLCQQ-BJOVICNYSA-N	408.579	3.449	0	30	HGAC	endogenous,in-man
O=C(CCNC(=O)OCC1c2ccccc2-c2ccccc21)NO[C@H]1CCCCO1	15042570	QCCQKWFWVUHPFS-QFIPXVFZSA-N	410.470	3.490	0	30	HGAC	
O=C(O)c1ccccc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	4390489	KYIPPYFNDQOKNW-UHFFFAOYSA-N	413.783	3.414	0	30	HGAC	
C[S@](=NS(=O)(=O)c1cccc2nsnc12)c1ccc(C(F)(F)F)cn1	4347602	DFVQDIUMEUUABD-XMMPIXPASA-N	406.436	3.285	0	30	HGAC	
CS(=O)(=O)CC[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1	725712293	VLIFJHGGMNCYRN-HSZRJFAPSA-N	409.551	3.364	0	30	HGAC	
COc1ccc(Br)c(-c2nc(CS(=O)(=O)Cc3ccco3)no2)c1	1047011	HRIFYIRELUOQRF-UHFFFAOYSA-N	413.249	3.216	0	30	HGAC	
CCCCCc1ccc(C(=O)NC(=S)Nc2c(C(=O)OCC)cnn2C)cc1	4324569	ABLXTBSOPXACSD-UHFFFAOYSA-N	402.520	3.456	0	30	HGAC	
O=C(NN=Cc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	254711484	ZOUBWZKLUOLDRC-UHFFFAOYSA-N	423.897	3.030	0	30	HGAC	
S=C(NC[C@@H]1CCC[C@@H]1NC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2)N[C@H]1C[C@H]2C=C[C@H]1C2	252428268	WCMGVWLHTSYYDL-QFHQRVFTSA-N	416.660	3.013	0	30	HGAC	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1	301054943	QKDRXGFQVGOQKS-SSSFQFABSA-N	424.946	3.173	0	30	HGAC	
COc1ccc(OC[C@H](O)CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1	1032797	AJKQRLHUSKHCJO-CYBMUJFWSA-N	400.353	3.155	0	30	HGAC	
COC(=O)C1=C(C(=O)OC)[C@@]2([C@H](Cc3ccc(C)cc3)Nc3ccccc3)C=C[C@H]1O2	198022051	UFPINDDCTUCUSA-RNHFSVANSA-N	419.477	3.368	0	30	HGAC	
O=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccc3c(c2)OCO3)[C@H]1c1cccnc1	1041557	GAIWPVTYCYLGDP-SFTDATJTSA-N	402.406	3.376	0	30	HGAC	
O=C(Nc1ccccc1C(=O)N[C@@H]1CCCCNC1=O)c1cccc(C(F)(F)F)c1	1044532	QGKSKUTXSNPESD-QGZVFWFLSA-N	419.403	3.356	0	30	HGAC	
CC1(C)O[C@@H]2O[C@](CO)(COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1	200696380	NVBGHWZBQWKVNK-ZZLPTCMGSA-N	400.471	3.028	0	30	HGAC	
Cc1ccc(C=NNC(=O)[C@@H](Cc2ccc(O)cc2)N2Cc3ccccc3C2=O)cc1	254702773	ANUAQZZZOWURRT-HSZRJFAPSA-N	413.477	3.418	0	30	HGAC	
O=S(=O)(c1ccc(NC(=S)NCCc2ccccc2)cc1)N1CCCCC1	1045497	NWUYHXCUCPPWCD-UHFFFAOYSA-N	403.573	3.390	0	30	HGAC	
CCOC(=O)C(=CNc1ccc(-c2nnc(C(F)(F)F)o2)cc1C)C(=O)OCC	3045866	YSVJDOPXGWPMQQ-UHFFFAOYSA-N	413.352	3.486	0	30	HGAC	
COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)(=O)Cc2ccccc2)cn1	2265276200	RSCMVRBCGVUKGX-UHFFFAOYSA-N	401.271	3.290	0	30	HGAC	
CO[C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@H](C)[C@H](O)c1ccccc1	1777699125	XJDVGABQIFOWFC-OMZCVMJRSA-N	420.550	3.275	0	30	HGAC	
O=c1c2[nH]cnc2n(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccccc1F	1040117	ZYPWAXUHRODADI-UHFFFAOYSA-N	404.323	3.082	0	30	HGAC	
CCOC(=O)[C@@](NCc1ccccn1)(NC(=O)c1ccccc1Cl)C(F)(F)F	20432327	SVDPQSBQIZLVFK-QGZVFWFLSA-N	415.799	3.076	0	30	HGAC	
CCOC(=O)[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O	958743229	ZKRGRIUQARDCRI-QUCCMNQESA-N	409.438	3.274	0	30	HGAC	
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	1046507	BQCBYIWBDVWQQA-UHFFFAOYSA-N	400.422	3.225	0	30	HGAC	
COc1cc(-c2nc3ccccc3c(=O)n2[C@H](C(=O)O)C(C)C)cc(OC)c1OC	33885408	NADUPBAJEHIKOM-SFHVURJKSA-N	412.442	3.371	0	30	HGAC	
COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1	28764148	RJNTXRMRYBQFCQ-UHFFFAOYSA-N	413.562	3.307	0	30	HGAC	
COc1ccc([C@@H]2OC(=O)N3C[C@H](O)c4cc(OC)c(OC)cc4[C@H]23)cc1OC	256331590	WSSKBGIFMKYWHB-KPOBHBOGSA-N	401.415	3.003	0	30	HGAC	
CC(C)(C)c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1	59830239	CLCZTVMOYKLEKO-UHFFFAOYSA-N	400.544	3.467	0	30	HGAC	
CO[C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@@H](C)[C@@H](O)c1ccccc1	1777699124	XJDVGABQIFOWFC-MEBIHWHUSA-N	420.550	3.275	0	30	HGAC	
C[C@H](c1ccccc1)n1c(O)nnc1SCCS(=O)(=O)c1ccc(F)cc1	1033881	BHMIHJAEQAEVKK-CYBMUJFWSA-N	407.492	3.298	0	30	HGAC	
CCN(CCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	1037282	VKLZQAHPGVWSGC-UHFFFAOYSA-N	422.355	3.478	0	30	HGAC	
CCN1CCC[C@H]1CNC(=O)c1c(OC)c(Cl)cc(Br)c1OC	2021791	MWGNFOKKFFBHLD-JTQLQIEISA-N	405.720	3.334	0	30	HGAC	
O=S(=O)(Oc1ccccc1N1CCOCC1)c1ccc(-c2ccccn2)s1	4332755	RWHUCVVYOMUXMW-UHFFFAOYSA-N	402.497	3.414	0	30	HGAC	
CCOC(=O)[C@](NCc1ccccn1)(NC(=O)c1ccccc1Cl)C(F)(F)F	20432329	SVDPQSBQIZLVFK-KRWDZBQOSA-N	415.799	3.076	0	30	HGAC	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CC2)[C@H]1c1cccc([N+](=O)[O-])c1	33890716	CPTAPSBUEKYLSW-IBGZPJMESA-N	400.431	3.346	0	30	HGAC	
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N[C@@H](C)C(=O)O	1615773653	ZBBJAAFQOJGJCI-JTQLQIEISA-N	418.837	3.341	0	30	HGAC	
CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C	96328367	BSHYASCHOGHGHW-RCOISNSQSA-N	418.505	3.446	0	30	HGAC	
Cc1ccc(Cc2cnc(NCCSCc3ccc(CN(C)C)o3)nc2O)cn1	5634902	IKEHSFKMCULMKJ-UHFFFAOYSA-N	413.547	3.476	0	30	HGAC	in-man
Cc1nn(C)c2c1[C@H](C(=O)NCc1ccco1)N(CC1CCCCC1)C(=O)CS2	536555924	QFUYAZZTKALGHR-LJQANCHMSA-N	416.547	3.194	0	30	HGAC	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	118916538	FMTLOAVOGWSPEF-ONHVHRKESA-N	402.531	3.213	0	30	HGAC	biogenic
O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)NCc2ccco2)cc1Cl	1048467	TUQDTDWHCNQXCU-UHFFFAOYSA-N	422.890	3.235	0	30	HGAC	
O=C(OCC1c2ccccc2-c2ccccc21)[C@H]1N[C@@H](C(=O)O)Cc2ccc(O)cc21	199828839	IDCMPIIPATXNMJ-PKTZIBPZSA-N	415.445	3.388	0	30	HGAC	
O=S(=O)(Nc1n[nH]c(SCc2ccc(Cl)cc2)n1)c1cccc2nonc12	8636853	FCHGLJQVRLPOLA-UHFFFAOYSA-N	422.879	3.087	0	30	HGAC	
C[C@]1(O)C(=O)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O	263583989	HFKVXSPBBICHNI-CQOQZXRMSA-N	404.462	3.032	0	30	HGAC	
COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(OC)c1	607716795	DJVGCYOUWVNJIL-VXKWHMMOSA-N	412.511	3.423	0	30	HGAC	
Clc1ccc2c(I)nc(I)n2c1	238855484	SARMQRQUPSHSMV-UHFFFAOYSA-N	404.376	3.197	0	30	HGAC	
Cn1/c(=N\c2ccc3ccccc3[n+]2CCCS(=O)(=O)O)ccc2ccccc21	44713548	KOPNOYPGGMNVSV-UHFFFAOYSA-O	408.503	3.129	0	30	HGAC	
O=C(CCCCCCN1C(=O)c2ccccc2C1=O)N[C@H](O)C(Cl)(Cl)Cl	98095399	NQWJCTHCMBJUAG-MRXNPFEDSA-N	421.708	3.038	0	30	HGAC	
CCOC(=O)C(=CNc1cccc(-c2nn(C)cc2Br)c1)C(=O)OCC	3138453	QWQJMJBPTCMJBK-UHFFFAOYSA-N	422.279	3.272	0	30	HGAC	
CC(=O)OCCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1	33611325	QOVJRYWDAQMLJD-UHFFFAOYSA-N	406.891	3.291	0	30	HGAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@@](O)(C(F)(F)C(=O)O)C1	1535054637	MUOKJUAVNHWOAU-FQEVSTJZSA-N	403.381	3.092	0	30	HGAC	
CN(C)CCCOC1=NN(c2ccccc2)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1	38652306	XMGIYAGKXBYAQX-LJQANCHMSA-N	421.950	3.284	0	30	HGAC	
CC1(C)O[C@@H]2O[C@](CO)(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O1	384379766	NVBGHWZBQWKVNK-NNXSRULWSA-N	400.471	3.028	0	30	HGAC	
CC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccccc2S[C@H]1c1ccc(O)cc1	22056236	ALISTFINEQANJP-PMACEKPBSA-N	400.500	3.066	0	30	HGAC	in-vitro
Cn1cncc1[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O	725242183	KYADFMQGXRMWPZ-WOJBJXKFSA-N	417.465	3.469	0	30	HGAC	
CO[C@H]1CC[C@H](Nc2ccc(Br)cc2NC(=O)[C@H]2CCCC(=O)N2)CC1	1775937649	NFVNLNITTGTSPE-IIAWOOMASA-N	424.339	3.426	0	30	HGAC	
CC(C)(C)OC(=O)N1CC(NC2CCC(NC(=O)OCc3ccccc3)CC2)C1	888084833	BRTDSLBFJXBUQV-UHFFFAOYSA-N	403.523	3.433	0	30	HGAC	
CN1CCOc2ccc(S(=O)(=O)NCc3csc(-c4cccs4)n3)cc21	26377449	YNJSDGGWFGCYNX-UHFFFAOYSA-N	407.542	3.179	0	30	HGAC	
O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1	2048484318	UOWPZWBHDJCOEO-UHFFFAOYSA-N	413.437	3.017	0	30	HGAC	
CN1c2ccccc2[C@H](NCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O	22066981	BYPYVXCZPZLHBO-IBGZPJMESA-N	408.907	3.412	0	30	HGAC	in-vitro
Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1	1028147	QRJGTNIIACIEGO-UHFFFAOYSA-N	400.529	3.024	0	30	HGAC	
COC(=O)C[C@]1(C(=O)OC)Oc2ccccc2C(=O)N1c1cc(Cl)cc(Cl)c1	1048758	FHNDOUTWHUNTCP-LJQANCHMSA-N	424.236	3.465	0	30	HGAC	
O=S(=O)(Cc1ccc(Cl)cc1Cl)C[C@@H](O)Cn1ccc(C(F)(F)F)n1	1028052	NVKJWWJPZNRIIR-NSHDSACASA-N	417.236	3.185	0	30	HGAC	
O=C(O)CCOCCNC(=O)c1ccc(NC(=O)O[C@H]2CC/C=C/CCC2)cc1	2265352368	WGRSCQJGPHCEEI-KROLTMCQSA-N	404.463	3.345	0	30	HGAC	
CCCN(CCC)Cc1nc(-c2ncn3c2CN(C)C(=O)c2cc(F)ccc2-3)no1	1488126	NOQIYRGMEFBZTI-UHFFFAOYSA-N	412.469	3.269	0	30	HGAC	
CCOC(=O)C1CCN(C(=O)c2sc(-c3ccc4c(c3)CCO4)nc2C)CC1	1033418	HCBYPWAUANIEKR-UHFFFAOYSA-N	400.500	3.469	0	30	HGAC	
CC(=O)c1ccc(OC[C@@H](O)CN2CCN(Cc3c(F)cccc3Cl)CC2)cc1	95626630	HAHUVGAOZRKNFH-SFHVURJKSA-N	420.912	3.239	0	30	HGAC	
O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(-c2ccccn2)s1	1033566	JHHCOZCYKVKCRS-UHFFFAOYSA-N	401.513	3.448	0	30	HGAC	
Cc1cc(C(=O)NCCN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl	20230480	QKYQXGGHAZGKPO-UHFFFAOYSA-N	417.724	3.203	0	30	HGAC	
CSc1ncc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)n1C	1039205	OAQAYIIAODGTQX-UHFFFAOYSA-N	408.940	3.322	0	30	HGAC	
CCOC(=O)c1c(C)nn(-c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1C	1043605	JYGSWGVDGWMAAP-UHFFFAOYSA-N	418.475	3.071	0	30	HGAC	
COc1cc(C(=O)c2ccc(Cl)cc2)cc(OC)c1OCCN1CCOCC1	30691542	KVCJCEKJKGLBOK-UHFFFAOYSA-N	405.878	3.299	0	30	HGAC	in-man
COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1OC	1028477	RQFIXIZDVYKWBQ-UHFFFAOYSA-N	411.907	3.030	0	30	HGAC	
COC(=O)C1=C(Nc2ccccc2NS(=O)(=O)c2ccc(OC)cc2)CSC1	1037658	PIGIGWFGSIMYNV-UHFFFAOYSA-N	420.512	3.082	0	30	HGAC	
COC(=O)c1scc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1C(=O)OC	1027097	KEZCBQYIKWNKPX-UHFFFAOYSA-N	424.283	3.429	0	30	HGAC	
Cc1cc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)n(-c2ccccc2)n1	100298288	XGVQPGMMAQGDMK-UHFFFAOYSA-N	400.438	3.400	0	30	HGAC	
COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2C)cc1	6145167	DKWRYMXIZKQQAX-BRWVUGGUSA-N	406.360	3.190	0	30	HGAC	
COc1ccc(CCNC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)cc1OC	4364195	QRWISVAXVGGUQO-OAQYLSRUSA-N	414.502	3.314	0	30	HGAC	
O=C1NC(=S)NC(=O)C12N=C(c1ccc(Cl)cc1)C[C@H]2c1ccc(Cl)cc1	1965906112	QEMQLCCYJLGAKB-AWEZNQCLSA-N	418.305	3.240	0	30	HGAC	
CNS(=O)(=O)Cc1ccccc1CNC(=O)C1c2ccccc2Oc2ccccc21	12893641	IHCTUOMWHXKPKK-UHFFFAOYSA-N	422.506	3.290	0	30	HGAC	
COc1ccc(OC)c(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C)c1	1038001	VZRJQENMYZZVQT-CYBMUJFWSA-N	407.488	3.029	0	30	HGAC	
COc1cc(NC(C)=O)ccc1OCCCN1CCN(c2ccccc2F)CC1	4213714	PHOCQBYGUQPMIB-UHFFFAOYSA-N	401.482	3.384	0	30	HGAC	in-man
O=C(N1C=CN(C(=O)C(F)(F)F)C1c1c[nH]c2cccc([N+](=O)[O-])c12)C(F)(F)F	238790346	YCXWXZZWRLSCLM-UHFFFAOYSA-N	422.241	3.341	0	30	HGAC	
O=C(C[C@H]1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cc(Cl)ccc1Cl	1033599	NQVKNPIKVAVDIL-INIZCTEOSA-N	421.284	3.355	0	30	HGAC	
Cc1cc(S(=O)(=O)NCCNc2nccc(C(F)(F)F)n2)c(C)cc1Cl	4299503	FOUHAVKYYCUOIS-UHFFFAOYSA-N	408.833	3.156	0	30	HGAC	
O=C(CCc1ccc(CN[C@@H](C(=O)OC2CCCC2)C2CCCCC2)cn1)NO	208190959	AFDPFLDWOXXHQM-OAQYLSRUSA-N	403.523	3.044	0	30	HGAC	
O=C(C[C@@H]1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cc(Cl)ccc1Cl	1033598	NQVKNPIKVAVDIL-MRXNPFEDSA-N	421.284	3.355	0	30	HGAC	
CC(=O)Nc1ccc(S(=O)(=O)Nc2nccn2Cc2ccccc2Cl)cc1	33866245	CNDYSUYWCVCOCT-UHFFFAOYSA-N	404.879	3.344	0	30	HGAC	
CC(C)(C)OC(=O)N1CCC(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CC1	203641547	QOKWWOQIOAVHON-UHFFFAOYSA-N	405.344	3.055	0	30	HGAC	
N/C(=N\CCC[C@H](N)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1	138741202	YTUCHFZJPQWDDW-QFIPXVFZSA-N	416.525	3.075	0	30	HGAC	
CCOC(=O)[C@H](CCSC)NC(=O)[C@@H](CSC(C)=O)Cc1ccccc1C	3785119	ZVQXPUMRSJGLSF-MSOLQXFVSA-N	411.589	3.234	0	30	HGAC	investigational
O=C(O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCF	196551395	IKUGCRFLWGNZCL-YJNKXOJESA-N	403.235	3.282	0	30	HGAC	
CC(C)(C)OC(=O)NOCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1	2265339994	RDOXWKFGIQFTSW-LAQIPUCWSA-N	416.515	3.091	0	30	HGAC	
Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc2nonc2c1	1040125	UDVWVSMIWUVHAL-UHFFFAOYSA-N	400.851	3.403	0	30	HGAC	
C[S@@](=O)c1nc2cccc(C(F)(F)F)c2c(=O)n1Cc1c(F)cccc1F	1565503830	NSBKUBYHPYQZJS-HHHXNRCGSA-N	402.344	3.479	0	30	HGAC	
Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccc2c(c1)OCCCO2	1025116	DEKNAWKKGVNQCS-UHFFFAOYSA-N	400.456	3.290	0	30	HGAC	
CCOC(=O)O[C@@H]1CCN(C(=O)OCC)[C@H]1C1([S@](=O)c2ccc(C)cc2)CC1	5856206	QYQQHGIMEABPGX-YAYPDYNLSA-N	409.504	3.408	0	30	HGAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	40164264	GCAHOAMXTYBLNZ-XUPDPMAXSA-N	408.579	3.449	0	30	HGAC	endogenous,in-man
Cn1c(SCC(=O)N=[S@](C)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F	100217353	DAJBEVYXKWLRRW-RUZDIDTESA-N	412.846	3.263	0	30	HGAC	
COC(=O)[C@@H]1CC[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	958741651	AGVHOUFMNUARLG-VLIAUNLRSA-N	409.438	3.274	0	30	HGAC	
O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1	4334823	DKCUEVMLRJEPQX-OAQYLSRUSA-N	409.486	3.121	0	30	HGAC	
O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	4334822	DKCUEVMLRJEPQX-NRFANRHFSA-N	409.486	3.121	0	30	HGAC	
CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	1027756	NAWAKEPFBRXTOB-UHFFFAOYSA-N	416.934	3.357	0	30	HGAC	
C[C@@H](c1ccccc1)n1c(O)nnc1SCCS(=O)(=O)c1ccc(F)cc1	1033880	BHMIHJAEQAEVKK-ZDUSSCGKSA-N	407.492	3.298	0	30	HGAC	
Cc1cc(C)c(-n2c(SCCS(=O)(=O)c3ccc(F)cc3)n[nH]c2=O)c(C)c1	15923298	NPYHVJCIEVGJBD-UHFFFAOYSA-N	421.519	3.191	0	30	HGAC	
O=C(Nc1ccccc1C(=O)N[C@H]1CCCCNC1=O)c1cccc(C(F)(F)F)c1	1044531	QGKSKUTXSNPESD-KRWDZBQOSA-N	419.403	3.356	0	30	HGAC	
CCOC(=O)c1nn(-c2ccccc2)c2nc(Nc3ccccc3)c(C(C)=O)c(=O)n12	1034229	HCPOBTXBNZSBON-UHFFFAOYSA-N	417.425	3.003	0	30	HGAC	
CCc1ccc(C=NNC(=O)c2cn3cc(I)ccc3n2)cc1	263629251	VIOURJZJWOOTCF-UHFFFAOYSA-N	418.238	3.265	0	30	HGAC	
COc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(OC)c(OC)c1	1041865	ORTJZQSXUNPSJS-UHFFFAOYSA-N	400.460	3.183	0	30	HGAC	
CO[C@@H]([C@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)[C@H]1CCCN1C(=O)OC(C)(C)C	1774021003	XJDVGABQIFOWFC-LERVOYGESA-N	420.550	3.275	0	30	HGAC	
O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	1044235	CRXJBISLCDTJDM-UHFFFAOYSA-N	404.454	3.119	0	30	HGAC	
COC(OC)c1nc(SCC(=O)Nc2ccc(C(C)C)cc2)ncc1C(=O)O	1035766	WWCFZQJGMZNABW-UHFFFAOYSA-N	405.476	3.320	0	30	HGAC	
COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)cn1	1035146	IHQSGEASKICNSI-UHFFFAOYSA-N	418.422	3.372	0	30	HGAC	
C[C@H](CCC(=O)O)[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]3C[C@H](O)[C@@]21C	1548337553	BHQCQFFYRZLCQQ-NPABZAKPSA-N	408.579	3.449	0	30	HGAC	
O=S(=O)(NCc1cc(F)cc2c1OCOC2)c1ccc(-c2ccccn2)s1	1032469	KYSONBZZXCEAGD-UHFFFAOYSA-N	406.460	3.294	0	30	HGAC	
CCC(=O)OCCS[Sn](C)(C)SCCOC(=O)CC	195914964	VEQLFJGAGYWYIR-UHFFFAOYSA-L	415.165	3.061	0	30	HGAC	
O=S(=O)(C[C@H](O)COc1ccc(Br)cc1)c1ccc(Cl)cc1	1042341	PUZNGBBDWPDJSG-CYBMUJFWSA-N	405.697	3.316	0	30	HGAC	
COc1cc(C(=O)c2c(N(C)C)oc3c(O)c(OC)ccc23)cc(OC)c1OC	39126703	IEIWVWDHXMYFLB-UHFFFAOYSA-N	401.415	3.470	0	30	HGAC	
COc1ccc(S(=O)(=O)N=c2c3ccccc3nc(O)n2-c2ccccc2)cc1	253498045	HJJDVFJOIOCDJB-UHFFFAOYSA-N	407.451	3.029	0	30	HGAC	
Cc1ccc(C=NNC(=O)[C@H](Cc2ccc(O)cc2)N2Cc3ccccc3C2=O)cc1	254702775	ANUAQZZZOWURRT-QHCPKHFHSA-N	413.477	3.418	0	30	HGAC	
COC(=O)C[C@@]1(C(=O)OC)Oc2ccccc2C(=O)N1c1cc(Cl)cc(Cl)c1	1048759	FHNDOUTWHUNTCP-IBGZPJMESA-N	424.236	3.465	0	30	HGAC	
O=c1cc(CSc2n[nH]c(=O)n2C2Cc3ccccc3C2)c2ccc(O)cc2o1	4333888	GFFMZZDAEHTERW-UHFFFAOYSA-N	407.451	3.016	0	30	HGAC	
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3csc(C)n3)s2)CC1	1023346	BGSFPIBVYHIWMX-UHFFFAOYSA-N	400.547	3.144	0	30	HGAC	
CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)c2nccnc2C(=O)O)s1	4334501	CGCYKKSFJUGNFM-UHFFFAOYSA-N	411.439	3.291	0	30	HGAC	
O[C@@H](CNc1ccc(F)cc1)CSc1nnnn1-c1cccc(C(F)(F)F)c1	33899509	TYXZRUSBNFXDPK-HNNXBMFYSA-N	413.400	3.385	0	30	HGAC	
Cc1cc(S(=O)(=O)N2CCN(c3ncnc4sccc34)CC2)c(C)cc1Cl	1027262	ZFDASVVGZYUYTR-UHFFFAOYSA-N	422.963	3.472	0	30	HGAC	
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)O)c(Cc3ccnc4ccccc34)sc21	33820109	XIZPJQPTPOMMGB-UHFFFAOYSA-N	423.494	3.255	0	30	HGAC	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1	1048060	AVHYJCFPIHUMQB-UHFFFAOYSA-N	404.488	3.478	0	30	HGAC	
CCN(CCCC(=O)N1CCC(C(=O)N(C)C)CC1)[C@H](C)Cc1ccc(OC)cc1	3780863	FUWZBLSXACKFQX-LJQANCHMSA-N	417.594	3.055	0	30	HGAC	biogenic
O=C(NCc1ccc(S(=O)(=O)NCCc2ccccc2)s1)c1ccccc1	1040352	HVSBOSYOTDYCPC-UHFFFAOYSA-N	400.525	3.199	0	30	HGAC	
Clc1ncnc2c(I)cc(I)cc12	95932731	KPPIHYTZNJIYNY-UHFFFAOYSA-N	416.387	3.492	0	30	HGAC	
COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc2c1OCO2	1572756	YPFLOZZPZVKXBX-UHFFFAOYSA-N	416.382	3.232	0	30	HGAC	biogenic,in-vitro
Cc1cc(C)c(Oc2ccc3c(C#N)nc(C(=O)NCC(=O)O)c(O)c3c2)c(C)c1	39134370	QZOCAEGKWMHFHD-UHFFFAOYSA-N	405.410	3.344	0	30	HGAC	
O[C@H](CNc1ccc(F)cc1)CSc1nnnn1-c1cccc(C(F)(F)F)c1	33899507	TYXZRUSBNFXDPK-OAHLLOKOSA-N	413.400	3.385	0	30	HGAC	
COc1ccc(CCNC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1OC	4364192	QRWISVAXVGGUQO-NRFANRHFSA-N	414.502	3.314	0	30	HGAC	
O=C(NCCS(=O)(=O)Cc1ccc(F)cc1)c1cccc(OC(F)(F)F)c1	1046725	CNOCKMKHUZDRIJ-UHFFFAOYSA-N	405.369	3.069	0	30	HGAC	
CC(C)(C)SCCNC(=O)C(C)(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1	6500234	VMGJDQYGRSOTPX-UHFFFAOYSA-N	412.499	3.301	0	30	HGAC	
CCOC(=O)[C@](NCc1ccco1)(NC(=O)c1ccccc1Cl)C(F)(F)F	20432341	HJVWCVNPHZGCTO-INIZCTEOSA-N	404.772	3.274	0	30	HGAC	
CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(Cl)c1	1034388	RDLPFXVHFDYBNR-LLVKDONJSA-N	407.879	3.224	0	30	HGAC	
COc1ccc(C(=O)NC(=O)N=[S@](C)(=O)c2ccc(C(F)(F)F)cn2)cc1	100217190	ZMJWWTGFHUMENW-HHHXNRCGSA-N	401.366	3.116	0	30	HGAC	
CC(C)CCOC(=O)CC(O)(CC(=O)OCCC(C)C)C(=O)OCCC(C)C	5441091	ZGJMYWFCNCIEFN-UHFFFAOYSA-N	402.528	3.266	0	30	HGAC	
CC(C)(C)OC(=O)N1CCC(N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)CC1	205941522	VRIPVQVBWTYIDT-LJQANCHMSA-N	403.523	3.387	0	30	HGAC	
CC[C@@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)c(C)cc3C)[C@H](O)[C@@]2(C)[C@]1(C)O	575409179	SDPWKZIWFHMHNV-TUWLPXFRSA-N	402.487	3.034	0	30	HGAC	
Cc1ccccc1-n1c(=O)n(Cc2ccc(OC(F)(F)F)cc2)c(=O)c2[nH]cnc21	8559669	VDEBRDDGJKWFHX-UHFFFAOYSA-N	416.359	3.131	0	30	HGAC	
Cc1nn(C)cc1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	44321892	OZRPIBZONWDLET-OAQYLSRUSA-N	405.454	3.263	0	30	HGAC	
Cn1ncc2c1CCN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@H]2C(=O)O	1535647567	UAYPBQDAALYDDL-OAQYLSRUSA-N	403.438	3.353	0	30	HGAC	
CCOC(=O)c1ccc(NC(=O)CCCN2CCN(Cc3ccccc3)CC2)cc1	20458923	XUAGZCVHOJFVGE-UHFFFAOYSA-N	409.530	3.400	0	30	HGAC	
COC(=O)c1cc(-c2ccnc3[nH]c(-c4cnn(CCN(C)C)c4)nc23)ccc1C	953034506	WRBMULLRELCSKQ-UHFFFAOYSA-N	404.474	3.145	0	30	HGAC	
O=C(COc1ccc(Cl)cc1)NCCCN1CCCN(Cc2ccccc2)CC1	33891640	AUMGHVDHMILOIQ-UHFFFAOYSA-N	415.965	3.433	0	30	HGAC	
O=C(O)[C@H]1Cc2ccc(O)cc2[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)N1	199828788	IDCMPIIPATXNMJ-DHIUTWEWSA-N	415.445	3.388	0	30	HGAC	
O=C1O[C@@]2(c3ccc(O)cc3Oc3cc(OP(=O)(O)O)ccc32)c2ccccc21	34528241	HDOJLRKTZYZDFR-HXUWFJFHSA-N	412.290	3.432	0	30	HGAC	
O=S(=O)(c1ccc(-n2cccn2)cc1)N(Cc1ccccn1)Cc1ccccn1	1025774	YGIOPVZLJXHPMK-UHFFFAOYSA-N	405.483	3.053	0	30	HGAC	
O=S(=O)(Cc1ccc(Cl)cc1Cl)C[C@H](O)Cn1ccc(C(F)(F)F)n1	1028051	NVKJWWJPZNRIIR-LLVKDONJSA-N	417.236	3.185	0	30	HGAC	
COC(=O)[C@@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl	2265385326	JABCRSAQEYNUAS-GOSISDBHSA-N	408.241	3.438	0	30	HGAC	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CC2)[C@@H]1c1cccc([N+](=O)[O-])c1	33890714	CPTAPSBUEKYLSW-LJQANCHMSA-N	400.431	3.346	0	30	HGAC	
Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1c(Cl)nc2sccn12	1025380	VQICOFBMTXWRBF-UHFFFAOYSA-N	408.892	3.491	0	30	HGAC	
COc1ccc([C@@H]2OC(=O)N3C[C@H](O)c4cc(OC)c(OC)cc4[C@@H]23)cc1OC	256331583	WSSKBGIFMKYWHB-GKCIPKSASA-N	401.415	3.003	0	30	HGAC	
Cc1c(S(=O)(=O)N(Cc2ccccn2)Cc2ccccn2)cnn1-c1ccccc1	1025733	ZYCOJTKJVIUTAU-UHFFFAOYSA-N	419.510	3.362	0	30	HGAC	
COc1ccc(C=NNC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)cc1	15987492	WOGNONUNKTWSHC-UHFFFAOYSA-N	409.393	3.429	0	30	HGAC	
CC(C)(C)OC(=O)N1CCCN(C(=S)Nc2ccccc2N2CCOCC2)CC1	1023433	ZWNRVYSCTMOQCD-UHFFFAOYSA-N	420.579	3.163	0	30	HGAC	
NC(=O)c1c(NC(=O)CN(C(=O)C2CC2)C2CCCCC2)sc2c1CCCC2	1368319	BQRAXPWZEZSHAX-UHFFFAOYSA-N	403.548	3.236	0	30	HGAC	
Cc1ccccc1Oc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C	1035300	FLDAAFJFYSJYJI-UHFFFAOYSA-N	410.861	3.236	0	30	HGAC	
CC(=O)N1[C@H](c2ccccc2OC(=O)c2ccc(Cl)nc2)C[C@@]2(C)CC(=O)N[C@H]12	33727800	FAJVUSBZVPZYMF-RVHYNSKXSA-N	413.861	3.100	0	30	HGAC	
COC(=O)C1=CC(C(=O)c2ccc(Cl)cc2)=NN(c2ccccc2)[C@@H]1C(=O)OC	1033465	HJVXBYRVWJCMEK-SFHVURJKSA-N	412.829	3.040	0	30	HGAC	
O=S(=O)(c1cccc(F)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	19924942	IONUBZBDAZMIFC-UHFFFAOYSA-N	403.401	3.141	0	30	HGAC	
CC[C@@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)c(C)cc3C)[C@H](O)[C@]2(C)[C@]1(C)O	575409177	SDPWKZIWFHMHNV-JIQZWFIOSA-N	402.487	3.034	0	30	HGAC	
O=C(C[C@H]1C(=O)NCCN1C(=O)c1ccc(F)cc1)Nc1cc(Cl)ccc1Cl	1033852	HEKHFOZGOYLRBV-INIZCTEOSA-N	424.259	3.102	0	30	HGAC	
O=C(NCCc1ccccn1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12	1034823	JUOZZKZTIOZJFX-UHFFFAOYSA-N	405.479	3.246	0	30	HGAC	
O=C(CCNC(=O)OCC1c2ccccc2-c2ccccc21)NO[C@@H]1CCCCO1	15042567	QCCQKWFWVUHPFS-JOCHJYFZSA-N	410.470	3.490	0	30	HGAC	
CCN1/C(=C/C=C2\C(=O)N(c3ccccc3)C(=S)N2CC(=O)O)Oc2ccccc21	102139486	MTTSAJTTXKHHJZ-RRHLHDAOSA-N	421.478	3.349	0	30	HGAC	
CCCn1cc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c2cccnc21	148338602	MBTGPKQZWUGKAC-UHFFFAOYSA-N	408.487	3.294	0	30	HGAC	
CCOC(=O)C1CCN(S(=O)(=O)c2sc(Cl)cc2Br)CC1	1043841	VWNAPHJOIXTNRG-UHFFFAOYSA-N	416.746	3.128	0	30	HGAC	
O=C1CN(Cc2ccccc2)C[C@@H](CO)N1c1ccc(OCc2ccccc2)cc1	8700482	IAVHITPTJAGRMP-QHCPKHFHSA-N	402.494	3.475	0	30	HGAC	
O=C1NC(=S)NC(=O)C12N=C(c1ccc(Cl)cc1)C[C@@H]2c1ccc(Cl)cc1	1965906113	QEMQLCCYJLGAKB-CQSZACIVSA-N	418.305	3.240	0	30	HGAC	
CC(=O)c1ccc(OC[C@H](O)CN2CCN(Cc3c(F)cccc3Cl)CC2)cc1	95626629	HAHUVGAOZRKNFH-GOSISDBHSA-N	420.912	3.239	0	30	HGAC	
Cc1ccc(F)cc1S(=O)(=O)N[C@H]1CCN(Cc2ccc(OC(C)C)cc2)C1	34196559	PTJKAHCUUOORPC-IBGZPJMESA-N	406.523	3.474	0	30	HGAC	
CCCCc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	19834877	PIIQGXWMQPZGGW-UHFFFAOYSA-N	416.543	3.264	0	30	HGAC	
O=C(NC(=S)N1CCN(CC=Cc2ccccc2)CC1)c1c(F)cccc1F	2265279744	IQJBZWPBLGXOKZ-UHFFFAOYSA-N	401.482	3.311	0	30	HGAC	
CN(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1	1029686	TYZPGQUOQYWCOY-UHFFFAOYSA-N	422.436	3.478	0	30	HGAC	
CCN(CCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1	1037284	RMOZNDNYOFEJMO-UHFFFAOYSA-N	401.937	3.133	0	30	HGAC	
NC(=O)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)N=C1c1ccccc1	4335448	ZVMXSOMJYGEOCB-PXLXIMEGSA-N	411.461	3.381	0	30	HGAC	
Cc1nn(C)cc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	44321890	OZRPIBZONWDLET-NRFANRHFSA-N	405.454	3.263	0	30	HGAC	
COC(=O)C1=C(C(=O)OC)[C@@]2([C@@H](Cc3ccc(C)cc3)Nc3ccccc3)C=C[C@H]1O2	198022904	UFPINDDCTUCUSA-FHAGJXEFSA-N	419.477	3.368	0	30	HGAC	
Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@H](c2cccc(Cl)c2)O1	11617054	GWNHAOBXDGOXRR-SUMNFNSASA-N	423.797	3.407	0	30	HGAC	biogenic
COC(=O)c1cccc2c1c(I)nn2C(=O)OC(C)(C)C	89195577	LRDHTXNMLYZRMS-UHFFFAOYSA-N	402.188	3.211	0	30	HGAC	
O=C1C(=NNc2ccc(Cl)c(Cl)c2)c2ccccc2N1CN1CCOCC1	254384593	BWLDKGLSBDVZSS-UHFFFAOYSA-N	405.285	3.446	0	30	HGAC	
COc1ccc([C@@H]2OC(=O)N3C[C@@H](O)c4cc(OC)c(OC)cc4[C@H]23)cc1OC	39136237	WSSKBGIFMKYWHB-XMCHAPAWSA-N	401.415	3.003	0	30	HGAC	
S=C(N[C@H]1CCC[C@H]1CNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2)N[C@H]1C[C@H]2C=C[C@H]1C2	252428267	WCMGVWLHTSYYDL-NQVQJYAZSA-N	416.660	3.013	0	30	HGAC	
CC1(C)O[C@@H]2O[C@](CO)(COCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1	200696418	NVBGHWZBQWKVNK-YYTDSSBASA-N	400.471	3.028	0	30	HGAC	
CCc1cc(Cc2ccc(N3C(=O)C=CC3=O)c(CC)c2)ccc1N1C(=O)C=CC1=O	5956235	MZXBGQAYUVYKAL-UHFFFAOYSA-N	414.461	3.261	0	30	HGAC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21C	96328463	IGYYPGYPIFEQCO-GIEOFRJNSA-N	400.515	3.404	0	30	HGAC	
COC(=O)c1cc2c(N)c(C(=O)c3ccc(C)cc3)sc2nc1C(OC)OC	1031900	PNLNMLQAPIOOSX-UHFFFAOYSA-N	400.456	3.496	0	30	HGAC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1S(=O)(=O)N1CCCC1	1038108	VXNFVEYAPPDVIH-UHFFFAOYSA-N	405.950	3.327	0	30	HGAC	
Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccc2nonc2c1	1040124	NMGQXXIFXBXCFO-UHFFFAOYSA-N	402.386	3.027	0	30	HGAC	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O	227595752	FMTLOAVOGWSPEF-LDWDTMCPSA-N	402.531	3.213	0	30	HGAC	biogenic,in-vitro
O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)cc1F	1030299	DRCAUGZUGFBAND-UHFFFAOYSA-N	409.458	3.187	0	30	HGAC	
O=S(=O)(NCc1ccc(-c2cccs2)s1)c1ccc(N2CCOCC2)nc1	20223710	LIZBIGYITOCGAV-UHFFFAOYSA-N	421.569	3.187	0	30	HGAC	
CC(C)(C)c1ccc(OC[C@H](O)CNCCNc2nccc(C(F)(F)F)n2)cc1	4299450	KWZDGFZQAPLLNE-OAHLLOKOSA-N	412.456	3.234	0	30	HGAC	
O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1	1044242	RRTJRGDSUQGJDV-UHFFFAOYSA-N	405.347	3.407	0	30	HGAC	
COc1ccc(COCn2cc(OCc3ccc(OC)cc3)c(=O)cc2CO)cc1	1565503642	NYKMAKHXAGWMRO-UHFFFAOYSA-N	411.454	3.111	0	30	HGAC	
S=C(NC[C@@H]1CCC[C@@H]1NC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2)N[C@H]1C[C@H]2C=C[C@H]1C2	102932649	WCMGVWLHTSYYDL-GWLLLGGASA-N	416.660	3.013	0	30	HGAC	
CC(=O)Nc1cccc(-n2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)c1	1030084	NIWRZNPQACMKRY-UHFFFAOYSA-N	420.857	3.144	0	30	HGAC	
C/[S@](=N\S(=O)(=O)c1cccc2nsnc12)c1ncccc1C(F)(F)F	4347604	ZDQYUMNQGMXALK-XMMPIXPASA-N	406.436	3.285	0	30	HGAC	
O=C(C[C@@H]1C(=O)NCCN1C(=O)c1ccc(F)cc1)Nc1cc(Cl)ccc1Cl	1033851	HEKHFOZGOYLRBV-MRXNPFEDSA-N	424.259	3.102	0	30	HGAC	
NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2cc(-c3ccccc3)sc21	1036497	UMZNDALVTPVFJQ-UHFFFAOYSA-N	411.870	3.020	0	30	HGAC	
Cn1c(C[C@@H]2Sc3ccccc3NC2=O)nnc1SCC(=O)c1ccccc1	1039266	YDTFZPVMKCIURQ-KRWDZBQOSA-N	410.524	3.446	0	30	HGAC	
CC(=O)c1ccc(OCC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1	19924645	UFQPXSVXSQBFIR-UHFFFAOYSA-N	407.392	3.031	0	30	HGAC	
CC(=O)Nc1ccc(NC(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1	5197169	ZVUFRADFUYQPMB-UHFFFAOYSA-N	415.427	3.395	0	30	HGAC	
CCOC(=O)[C@@H](NS(=O)(=O)c1cc(Br)c(Cl)s1)C(C)C	6891955	AVZDXAFLNPPOEC-VIFPVBQESA-N	404.735	3.030	0	30	HGAC	
CC(C)(C)OC(=O)N1C[C@H](c2cc(F)cc(F)c2)N(CC(=O)O)C(=O)C12CCCC2	98088367	LENNFQOUZCABOS-MRXNPFEDSA-N	424.444	3.483	0	30	HGAC	
CC(=O)CSc1nnc(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)n1C	1039778	VGBZUYKSECKICY-UHFFFAOYSA-N	416.450	3.154	0	30	HGAC	
O=c1cc(CSc2n[nH]c(=O)n2-c2ccc(Cl)cc2)c2ccc(O)cc2o1	4394885	YBKYLYNAHLZEAO-UHFFFAOYSA-N	401.831	3.318	0	30	HGAC	
O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(C(F)(F)F)cc1	59946385	RGKUAPAYMGHOJT-UHFFFAOYSA-N	412.433	3.188	0	30	HGAC	
CC[C@H](C)c1nc2c(CCCNC(=N)N)[nH]c(-c3c[nH]c4ccccc34)cn-2c1=O	1529533	ZWPWSXGBDMGKKS-ZDUSSCGKSA-N	405.506	3.076	0	30	HGAC	biogenic,in-vitro
CCOC(=O)O[C@@H]1CCN(C(=O)OCC)[C@@H]1C1([S@@](=O)c2ccc(C)cc2)CC1	96327778	QYQQHGIMEABPGX-BWTHXVPBSA-N	409.504	3.408	0	30	HGAC	
CCCc1nc2ncnn2c(O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	33894407	YOTDTDKOBBATIX-UHFFFAOYSA-N	412.457	3.220	0	30	HGAC	
COc1c(C)c(C)c2nc(NC(=O)c3ccc(S(N)(=O)=O)cc3)sc2c1C	34348499	RKUCHNWWAVEVGF-UHFFFAOYSA-N	405.501	3.130	0	30	HGAC	
Cc1cc(Oc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)ccc1Cl	1035590	QXRWTWJCCYVUIH-UHFFFAOYSA-N	410.861	3.236	0	30	HGAC	
Cn1c(CCN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S	1040058	JDHZDIDMMSPFNX-UHFFFAOYSA-N	412.924	3.158	0	30	HGAC	
CC(C)(C)[S@@](=O)Nc1c(N[C@@H](c2ccccc2)[C@H](O)c2ccccc2)c(=O)c1=O	2048484291	CEXPZYKRCRZREO-FVJSMHJDSA-N	412.511	3.044	0	30	HGAC	
CN(C)C=NC(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)c1ccc(Cl)cc1	254846921	RBVISBQJNBLTNS-UHFFFAOYSA-N	419.812	3.317	0	30	HGAC	
Cc1nn(C)c2c1[C@@H](C(=O)NCc1ccco1)N(CC1CCCCC1)C(=O)CS2	536555920	QFUYAZZTKALGHR-IBGZPJMESA-N	416.547	3.194	0	30	HGAC	
O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1ccc(Cl)cc1	20413942	FVZSPBWSGNTZPH-UHFFFAOYSA-N	401.894	3.044	0	30	HGAC	
O=C(c1ccccc1)C1CCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)CC1	1043652	KZHJWQULBXAWCO-UHFFFAOYSA-N	405.903	3.235	0	30	HGAC	
COC(=O)c1scc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C(=O)OC	1027096	XDISACOTFAOSJQ-UHFFFAOYSA-N	423.390	3.141	0	30	HGAC	
O=S(=O)(NCCSCc1c(F)cccc1Cl)c1cccc2nonc12	4324592	YVZZCPKWFMPUEG-UHFFFAOYSA-N	401.872	3.227	0	30	HGAC	
N=C(NO)c1ccccc1-c1ccc(Cn2c(O)nc3cccc(C(=O)O)c32)cc1	885163342	CBCHFCGMELDPDV-UHFFFAOYSA-N	402.410	3.460	0	30	HGAC	
COc1ccc(NS(=O)(=O)c2sc(Cl)cc2Br)c(OC)n1	1046238	UJQSIIUPZWZDQM-UHFFFAOYSA-N	413.702	3.377	0	30	HGAC	
CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)c2ccccc2C(=O)O)c1C	4363544	VREQXLQKCLXXIV-UHFFFAOYSA-N	408.414	3.011	0	30	HGAC	
C[S@](=O)C1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	725241049	TTXHATDMHOKXKH-LJAQVGFWSA-N	413.495	3.233	0	30	HGAC	
O=C1CN(Cc2ccccc2)C[C@H](CO)N1c1ccc(OCc2ccccc2)cc1	8700481	IAVHITPTJAGRMP-HSZRJFAPSA-N	402.494	3.475	0	30	HGAC	
COC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1N1CCOCC1	1029372	YJQQDUDASWPWOZ-UHFFFAOYSA-N	418.515	3.234	0	30	HGAC	
O=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]1c1cccnc1	1041556	GAIWPVTYCYLGDP-LEWJYISDSA-N	402.406	3.376	0	30	HGAC	
Cc1nnsc1-c1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1C1CC1	1034106	IVYQVYQNZKBCTC-UHFFFAOYSA-N	401.473	3.144	0	30	HGAC	
O=C(NN1CC(=O)N(c2cc(Cl)cc(Cl)c2)CC1=O)c1sccc1Cl	1030054	ZHFMZKABRCEHRD-UHFFFAOYSA-N	418.689	3.229	0	30	HGAC	
COC(=O)[C@H]1CC[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	958741652	AGVHOUFMNUARLG-XOBRGWDASA-N	409.438	3.274	0	30	HGAC	
CC(=O)Nc1cccc(-n2nnc(SCc3cc(Cl)cc4c3OCOC4)n2)c1	1030097	ZPSYUGNHRDQDGT-UHFFFAOYSA-N	417.878	3.433	0	30	HGAC