smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21	144271686	XYDNMOZJKOGZLS-LLVKDONJSA-N	345.370	1.879	0	30	EDAC	
NC(=O)C1CCN(C[C@H](O)COc2ccc(Cl)c(Cl)c2)CC1	118436	LQSXLLWRDDPLIX-NSHDSACASA-N	347.242	1.930	0	30	EDAC	
O=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1C1CC1	155236	SSDBGFNIWJDHGZ-UHFFFAOYSA-N	343.405	1.611	0	30	EDAC	
CCOC(=O)[C@@H]1CNC(=O)[C@H]2CCN(C(=O)OC(C)(C)C)CC[C@H]21	110915602	GXOUNNJRUITWBL-FRRDWIJNSA-N	340.420	1.559	0	30	EDAC	
Cc1ccccc1-n1c(=O)n(Cc2ccccc2N)c(=O)c2[nH]cnc21	171144	KMTYPTMROOSRFY-UHFFFAOYSA-N	347.378	1.814	0	30	EDAC	
O=C1NCCN1CCNC(=S)Nc1ccc(OC(F)(F)F)cc1	147097	RCJWWLXCKXYRER-UHFFFAOYSA-N	348.350	1.897	0	30	EDAC	
Cc1nn(C(=O)OC(C)(C)C)c(C)c1B(O)OC(C)(C)C(C)(C)O	224864276	SNTFDWWVIREYNM-UHFFFAOYSA-N	340.229	1.537	0	30	EDAC	
Cc1cc(S(=O)(=O)N[C@H]2CCCCNC2=O)c(C(F)(F)F)o1	131017	PUIZJLFUSUHSNT-QMMMGPOBSA-N	340.323	1.554	0	30	EDAC	
COc1ccc(Cn2c(=O)[nH]cc(F)c2=O)cc1Br	33639229	YZAUGSTYMGFVRY-UHFFFAOYSA-N	329.125	1.495	0	30	EDAC	
CNS(=O)(=O)c1cc(C)c(C)cc1I	173149	VWPBTLZFZBERAD-UHFFFAOYSA-N	325.171	1.816	0	30	EDAC	
COc1ccc(OC[C@@H](O)CNS(=O)(=O)c2cccs2)cc1	152388	WOYJFLCQTWDXKT-NSHDSACASA-N	343.426	1.475	0	30	EDAC	
O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)C(F)(F)F	95347592	CXQWDTXWCDJFIF-UHFFFAOYSA-N	330.306	1.784	0	30	EDAC	
NS(=O)(=O)c1ccc(N2C(=O)C[C@H](c3ccccc3)C2=O)c(F)c1	95851318	BUQOMQVAPSDAIP-GFCCVEGCSA-N	348.355	1.520	0	30	EDAC	
Cc1c(Br)c(=O)[nH]c(=O)n1Cc1c(F)cccc1F	26522281	AUXJUUXDNYYRQE-UHFFFAOYSA-N	331.116	1.934	0	30	EDAC	
CN(C)S(=O)(=O)Oc1ccc(-c2noc(-c3ccno3)n2)cc1	4390787	IHWMFIQSLZPJDK-UHFFFAOYSA-N	336.329	1.577	0	30	EDAC	
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@H]1C[C@@H](O)O[C@H]1O2	256439244	PHYKMMVEUJESOM-WEYZNCDESA-N	346.291	1.055	0	30	EDAC	endogenous,in-man
CC(C)(C)[S@@](=O)Nc1c(N[C@@H]2c3ccccc3C[C@@H]2O)c(=O)c1=O	2048484314	RQRVCATXMOQZPV-KKVRKASNSA-N	348.424	1.227	0	30	EDAC	
NCCNC(=O)[C@@H]1CCCN(C(=O)C[C@H]2CCc3ccccc32)C1	646667120	KSRVMWKXDCTBJT-HZPDHXFCSA-N	329.444	1.420	0	30	EDAC	
C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](NC)C3)nc21	29331914	PBCNONRKMYNEPD-SECBINFHSA-N	332.335	1.132	0	30	EDAC	
CC(C)COC(=O)C[C@H](C(=O)OC1CCCCC1)S(=O)(=O)O	33638450	IETHVEUXFJLLGE-GFCCVEGCSA-N	336.406	1.708	0	30	EDAC	
CC(C)(C)OC(=O)N(CCN)CCN(CCN)C(=O)OC(C)(C)C	113982780	UOZFEYZIDUEEQS-UHFFFAOYSA-N	346.472	1.378	0	30	EDAC	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CC=CCS1(=O)=O	223562450	ALQTYVINQLKYOL-HNNXBMFYSA-N	334.397	1.454	0	30	EDAC	
CSc1nc(CSCCC(=N)NS(N)(=O)=O)cs1	1565505008	ROGWPWGVWDRKQL-UHFFFAOYSA-N	326.494	1.259	0	30	EDAC	
COc1cc2c(cc1OC)[C@@H](C)N(C(=O)CSCC(=O)O)CC2	153191	GXGLHYLUHRNDBI-SNVBAGLBSA-N	339.413	1.967	0	30	EDAC	
O=S(=O)(NC[C@H]1COc2ccccc2O1)c1ccc2c(c1)CCO2	4334820	VBMAQMDKERJINT-ZDUSSCGKSA-N	347.392	1.740	0	30	EDAC	
CN(C)c1cccc2c(S(=O)(=O)CC[C@@H](N)C(=O)O)cccc12	238791243	JCISGFQPFJHFNU-CYBMUJFWSA-N	336.413	1.482	0	30	EDAC	
CCOC(=O)[C@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]1(C)O	34741741	DUJJLVJTVQPWIJ-HIFRSBDPSA-N	327.402	1.072	0	30	EDAC	
CN1CCCC[C@@H](C(=O)N(CCN)Cc2cccc(Cl)c2)C1=O	1332111269	LKIWSHIIKIVTDL-OAHLLOKOSA-N	337.851	1.886	0	30	EDAC	
C[S@](=O)(=S)OCCCCCCCCO[S@](C)(=O)=S	6068405	VVWVLNYCUFMGIO-HDICACEKSA-N	334.550	1.942	0	30	EDAC	
Cc1nn(C)c(C)c1CNC(=O)c1ccc(N2CCOCC2)nc1	20223756	NNUHWQVEEVODAU-UHFFFAOYSA-N	329.404	1.199	0	30	EDAC	
C[C@@H]1CN(C2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2)C[C@@H](C)O1	2265279465	LGJUCTFKIRPRHL-GHMZBOCLSA-N	329.356	1.351	0	30	EDAC	
COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC	2020087	WSWJIZXMAUYHOE-UHFFFAOYSA-N	334.376	1.274	0	30	EDAC	in-man
Cn1c(O)c(C(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O	5965949	COHTVILOUURPNC-UHFFFAOYSA-N	344.154	1.349	0	30	EDAC	
O=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	38613878	PZDUWVNSUTYFQA-HJWRWDBZSA-N	347.352	1.462	0	30	EDAC	
O=C(NCCN1CCNC1=O)Nc1ccc(OC(F)(F)F)cc1	146523	MARRAWCYVCHTCX-UHFFFAOYSA-N	332.282	1.732	0	30	EDAC	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc[n+]1C	31274195	OURQSHYFQOVBGT-UHFFFAOYSA-O	345.419	1.872	0	30	EDAC	
CCOC(=O)/C=C(\Nc1cscc1C(=O)OC)C(=O)OCC	498050829	WJWNHUSQPKHOIB-POHAHGRESA-N	327.358	1.957	0	30	EDAC	
OCC(I)=C(I)CO	2265263993	WWMZIRRYCABFJV-UHFFFAOYSA-N	339.898	1.053	0	30	EDAC	
COc1ccccc1OC[C@H]1SCCN1C(=O)C[S@](C)=O	13885034	NZGIQBUNBPRDHK-SPLOXXLWSA-N	329.443	1.354	0	30	EDAC	
NS(=O)(=O)c1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1	147853	YBVARWVHFMJSON-UHFFFAOYSA-N	340.401	1.698	0	30	EDAC	
COc1ccc2cccc(CC(=O)N3CCO[C@@H]([C@H](C)N)C3)c2c1	646844108	OMQGRFBWJMAQFT-SCLBCKFNSA-N	328.412	1.966	0	30	EDAC	
COc1cc2c(cc1OC)C1(NCC2)[C@H](O)c2ccccc2[C@H]1O	32270782	MZAIPTZAIYKBTK-QZTJIDSGSA-N	327.380	1.825	0	30	EDAC	
CC(C)(C)OC(=O)NCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21	373191965	RELJATBTNBUVBX-SRVKXCTJSA-N	326.393	1.755	0	30	EDAC	
CC(C)(C)CCCCCC(=O)OC[C@H](O)CNCCNCCN	141827025	IVWNWZQVYIWMRA-OAHLLOKOSA-N	331.501	1.025	0	30	EDAC	
CC(C)(C)OC(=O)N1CCO[C@H](c2ccnc3c(C(=O)O)cnn23)C1	503841900	QDUOUPGNXIDWTP-LBPRGKRZSA-N	348.359	1.736	0	30	EDAC	
Cn1ncc2c(NNS(=O)(=O)c3ccc(Cl)cc3)ncnc21	116988	JUHIKMYXMASOBB-UHFFFAOYSA-N	338.780	1.322	0	30	EDAC	
CCOC(=O)c1ccc(NC(=S)NCCN2CCNC2=O)cc1	147100	BNXTWSGPLQSCNH-UHFFFAOYSA-N	336.417	1.175	0	30	EDAC	
CC(C)(C)OC(=O)N[C@H](C[C@H]1CC(Br)=NO1)C(=O)O	140856072	FAWYTSTYZAEHPI-NKWVEPMBSA-N	337.170	1.852	0	30	EDAC	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CC[C@H]1C(=O)O	118316	YQNJJUMKKGKKKQ-RKDXNWHRSA-N	337.328	1.540	0	30	EDAC	
COc1ccc(OC[C@@H](O)CNC(=O)c2ccc(N(C)C)cc2)cc1	151567	KLRXJHQNSPUUAC-INIZCTEOSA-N	344.411	1.931	0	30	EDAC	
Cc1cc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)no1	59595197	XKBMNJDZPSYJRL-UHFFFAOYSA-N	349.412	1.466	0	30	EDAC	
COc1cc(OC)c2oc(C3(Cn4cncn4)OCCO3)cc2c1	33877903	MARZMUKQVNRKLD-UHFFFAOYSA-N	331.328	1.941	0	30	EDAC	
CC(C)C[C@H](C)OCCCN(CP(=O)(O)O)CP(=O)(O)O	38644144	IFBFGDZOXAUWNR-NSHDSACASA-N	347.285	1.400	0	30	EDAC	
CCCNS(=O)(=O)c1ccccc1I	2144139	RKOLXPWUQCWXQD-UHFFFAOYSA-N	325.171	1.980	0	30	EDAC	
O=C(O)COCC(=O)Nc1ccc(I)cc1	101083	DWAKWEMSKADVDY-UHFFFAOYSA-N	335.097	1.331	0	30	EDAC	
Cn1c(=O)n([C@@H]2CCC(=O)NC2=O)c2cc(Br)ccc21	2265381425	MMXFKXPMTHPRIK-SECBINFHSA-N	338.161	1.080	0	30	EDAC	
CC(=O)Nc1ccc(S(=O)(=O)NNC=C2C=CC(=O)C=C2)cc1	17284231	CTTKVLVTZHFTJI-UHFFFAOYSA-N	333.369	1.007	0	30	EDAC	
O=C(O)/C=C/C(=O)N1CCCN(c2ncccc2C(F)(F)F)CC1	66538	KZVPNMDWAYPURE-SNAWJCMRSA-N	343.305	1.780	0	30	EDAC	
NC(=O)[C@](Br)(CBr)c1ccc([N+](=O)[O-])o1	146187853	GOPXSZCHAZJULJ-ZETCQYMHSA-N	341.943	1.658	0	30	EDAC	
Cn1cnc(S(=O)(=O)N=[S@](C)(=O)c2ccc(Cl)cc2)c1	13466380	DDGVVQSVTPOCPP-LJQANCHMSA-N	333.822	1.919	0	30	EDAC	
CCCCN1C(=O)C(=C(NCC)NCC)C(=O)N(CCCC)C1=O	100431054	WMAMZHIAVFQYLY-UHFFFAOYSA-N	338.452	1.808	0	30	EDAC	in-vitro
CCOC(=O)C12CC(CN)(C1)OC21CN(C(=O)OC(C)(C)C)C1	1535646172	LOXNCVGIHJAILY-UHFFFAOYSA-N	326.393	1.047	0	30	EDAC	
CCN(CC)S(=O)(=O)c1cc(N)ccc1N1CCN(C)CC1	20262720	GWTRZWVMBRFOTE-UHFFFAOYSA-N	326.466	1.051	0	30	EDAC	
COc1ccc2cccc(CC(=O)N3CCO[C@@H]([C@@H](C)N)C3)c2c1	646844107	OMQGRFBWJMAQFT-FZKQIMNGSA-N	328.412	1.966	0	30	EDAC	
COCCNC(=O)CSc1nnc2c(n1)[nH]c1ccc(OC)cc12	4861463	VJJNHIRJFODEPT-UHFFFAOYSA-N	347.400	1.369	0	30	EDAC	
CC(C)C[C@@H](C)OCCCN(CP(=O)(O)O)CP(=O)(O)O	38644142	IFBFGDZOXAUWNR-LLVKDONJSA-N	347.285	1.400	0	30	EDAC	
O=C1NCCCC[C@@H]1NS(=O)(=O)c1cccc(C(F)(F)F)c1	1034459	UYUBQMNQHVLSJV-NSHDSACASA-N	336.335	1.652	0	30	EDAC	
COC(=O)/C=c1\sc2nc3cc(Cl)c(Cl)cc3n2c1=O	12339207	QNOLCHRDBCKZFK-WTKPLQERSA-N	329.164	1.888	0	30	EDAC	
CC(C)(O)C(C)(C)OB(O)c1cncc(OCc2ccccc2)c1	395180464	AUOOADWDYRNILA-UHFFFAOYSA-N	329.205	1.914	0	30	EDAC	
OC[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	77271639	GCCFBDFJFARWGD-IYWMVGAKSA-N	344.407	1.909	0	30	EDAC	in-vitro
O=C(O)COCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1	151725	OSRBPLHSMPHVDG-UHFFFAOYSA-N	343.261	1.931	0	30	EDAC	
NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1	113350886	XLMLTTDNKUCGBT-UHFFFAOYSA-N	329.765	1.291	0	30	EDAC	
COc1ccc2[nH]c3nc(SCC(=O)NC4CC4)nnc3c2c1	5703724	ZFDYXVHIJIGBNW-UHFFFAOYSA-N	329.385	1.885	0	30	EDAC	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)[C@@H](OC)[C@H]1CCCN1	605699509	AHKNMEGHOFEBAR-PQEBFOHHSA-N	348.443	1.290	0	30	EDAC	
O=C(O)c1nccnc1C(=O)Nc1ccccc1N1CCOCC1	153620	WTVSRSFNSNCZMP-UHFFFAOYSA-N	328.328	1.264	0	30	EDAC	
COc1ccccc1OC[C@@H]1SCCN1C(=O)C[S@](C)=O	13885033	NZGIQBUNBPRDHK-LHSJRXKWSA-N	329.443	1.354	0	30	EDAC	
COc1cccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3cccs3)s2)c1	165685	RSOPGONWFMZAKH-KAVGSWPWSA-N	343.429	1.999	0	30	EDAC	
COc1ccc2cccc(CC(=O)N3CCO[C@H]([C@H](C)N)C3)c2c1	646844109	OMQGRFBWJMAQFT-UGSOOPFHSA-N	328.412	1.966	0	30	EDAC	
O=C1CC[C@@H](N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)C(=O)N1	1164645864	CRUZGGVJWKEBLC-SECBINFHSA-N	327.123	1.395	0	30	EDAC	
CC(C)[C@H](NS(=O)(=O)c1ccc(Br)s1)C(=O)O	264953	DIFCADKEDMZWJM-QMMMGPOBSA-N	342.236	1.898	0	30	EDAC	
CC(C)(C)OC(=O)NCC12CC(C(=O)O)(C1)C1(CCOCC1)O2	1535543666	OCZLYUQKDJOATR-UHFFFAOYSA-N	327.377	1.694	0	30	EDAC	
Cc1cn([C@@H]2CCS(=O)(=O)C2)nc1I	86789529	WWQXKACQZHFKMR-SSDOTTSWSA-N	326.159	1.156	0	30	EDAC	
NS(=O)(=O)c1ccc(N2C(=O)C[C@H](c3ccccc3)C2=O)cc1F	215262990	CBLWJWRFAIOVJE-GFCCVEGCSA-N	348.355	1.520	0	30	EDAC	
O=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc2c(c1)OCCO2	8212772	ZHFWKXKTBLOJAB-UHFFFAOYSA-N	333.369	1.653	0	30	EDAC	
C[C@@H]1CN(C(=O)COc2ccccc2OC(=O)N(C)C)C[C@@H](C)O1	74078	JLTPUKHHZYVRIM-CHWSQXEVSA-N	336.388	1.762	0	30	EDAC	
CC[C@@H](C)[C@H](C)OCCCN(CP(=O)(O)O)CP(=O)(O)O	38605177	UYJFCOSJTVBBLG-MNOVXSKESA-N	347.285	1.400	0	30	EDAC	
COc1ccc2cccc(CC(=O)N3CCO[C@H]([C@@H](C)N)C3)c2c1	646844106	OMQGRFBWJMAQFT-ACJLOTCBSA-N	328.412	1.966	0	30	EDAC	
O=C1CCC(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)=NN1	156611	VNZQTEHHQLVPNE-UHFFFAOYSA-N	336.779	1.381	0	30	EDAC	
CCS(=O)(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1	117413	KYKWBVTZDGHGCR-UHFFFAOYSA-N	338.458	1.677	0	30	EDAC	
CCCn1c(=O)cc(N)n(-c2ccc(OC(F)(F)F)cc2)c1=O	170771	BZXDLIDFOJFXDW-UHFFFAOYSA-N	329.278	1.890	0	30	EDAC	
COCCN(CCOC)C(=O)c1cc(OC)c(OC)c(OC)c1	2000341	SZLPEYBCBJPFBC-UHFFFAOYSA-N	327.377	1.447	0	30	EDAC	
O=C1NCCCC[C@H]1NS(=O)(=O)c1cccc(C(F)(F)F)c1	1034460	UYUBQMNQHVLSJV-LLVKDONJSA-N	336.335	1.652	0	30	EDAC	
COC(=O)CC(=O)C(=NNc1cccc(C(F)(F)F)c1)C(=O)OC	254411542	LLVZWYPXJYKFND-UHFFFAOYSA-N	346.261	1.779	0	30	EDAC	
CC(C)(C)OC(=O)N1C(=O)[C@@]2(CCNC2)c2c(C(=O)O)cccc21	888085129	VNIGHSNYOVSGBJ-QGZVFWFLSA-N	332.356	1.898	0	30	EDAC	
CCOC(=O)CNC(=O)/C=C/c1cc(Br)c([N+](=O)[O-])o1	5855484	ZHTXFMFVTOABCM-ONEGZZNKSA-N	347.121	1.643	0	30	EDAC	
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@H]1C[C@@H](O)O[C@@H]1O2	1319752	PHYKMMVEUJESOM-ZRPJBYTQSA-N	346.291	1.055	0	30	EDAC	endogenous,in-man
CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O	114503918	CMXBVXJSFDXHTE-KBPBESRZSA-N	336.388	1.893	0	30	EDAC	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCCCC1	4336256	GXWHEGGOTNTBEE-QGZVFWFLSA-N	343.427	1.854	0	30	EDAC	
O=C(O)[C@H](O)c1ccccc1/N=[N+](\[O-])c1ccccc1[C@@H](O)C(=O)O	141805234	LQQVBIJIFWBWJU-NERIXLHVSA-N	346.295	1.848	0	30	EDAC	
Cc1nn(-c2ccccc2)nc1C(=O)NC(=O)N1C[C@H](C)O[C@@H](C)C1	91263	ZNVODLYYZQBRCV-RYUDHWBXSA-N	343.387	1.535	0	30	EDAC	
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@H]1C[C@H](O)O[C@@H]1O2	402705	PHYKMMVEUJESOM-KAWBQECESA-N	346.291	1.055	0	30	EDAC	endogenous,in-man
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O	3139062	VAMUDINSUBSTNS-DGCLKSJQSA-N	336.388	1.712	0	30	EDAC	
NS(=O)(=O)c1c(Br)cc(F)cc1Br	36984580	FZFWDEMEGSUZQP-UHFFFAOYSA-N	332.976	1.998	0	30	EDAC	
CC(C)NC(=O)CSc1nnc(CNC(=O)OC(C)(C)C)n1C	171478	YWJPFUQYIYTDMA-UHFFFAOYSA-N	343.453	1.457	0	30	EDAC	
Cc1noc(C)c1S(=O)(=O)Oc1ccccc1N1CCOCC1	4332756	MFNYPPSRNQRVQE-UHFFFAOYSA-N	338.385	1.896	0	30	EDAC	
CNC(=O)c1cc(O[C@H]2CCN(c3ncnc4[nH]ccc34)C2)ccn1	373063874	QZMAWGZZPYFAAX-LBPRGKRZSA-N	338.371	1.370	0	30	EDAC	
CC(C)COC(=O)C[C@@H](C(=O)OC1CCCCC1)S(=O)(=O)O	33638448	IETHVEUXFJLLGE-LBPRGKRZSA-N	336.406	1.708	0	30	EDAC	
CCOC(C)(OCC)c1ncccc1B(O)OC(C)(C)C(C)(C)O	238791428	LRAOQZMFNNHWOD-UHFFFAOYSA-N	339.241	1.581	0	30	EDAC	
COc1ccccc1CCNS(=O)(=O)c1ccc(C(=O)O)n1C	119801	NHIWTLXXLXDNTB-UHFFFAOYSA-N	338.385	1.253	0	30	EDAC	
COCCCNC(=S)NNS(=O)(=O)c1ccc(Cl)cc1	4381748	AAHIRXPANVXSDH-UHFFFAOYSA-N	337.854	1.034	0	30	EDAC	
CCOc1ccc([C@@]2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1	31283213	LRHRUGLUCIEOJO-QGZVFWFLSA-N	333.388	1.142	0	30	EDAC	
Cc1noc(C)c1-c1nc(CSc2n[nH]c(=O)n2C2CC2)no1	156149	PTNYKIWRKAVEIA-UHFFFAOYSA-N	334.361	1.853	0	30	EDAC	
CCOC(=O)N1CCc2c(sc3ncn(CC(C)=O)c(=O)c23)C1	160187	UOPPVRRXYJMDHP-UHFFFAOYSA-N	335.385	1.562	0	30	EDAC	
CCOC(=O)N1CC[C@@H](n2c(=O)[nH]c3cc(Cl)ccc32)[C@@H](O)C1	33607246	BNSLBTZIWVECNG-OLZOCXBDSA-N	339.779	1.747	0	30	EDAC	
COCCCNC(=S)NNC(=S)Nc1ccc(OC)cc1	13656687	GVXYVYPNNQDNOB-UHFFFAOYSA-N	328.463	1.397	0	30	EDAC	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCO2	156971	JEUMLMIOZHSXCB-UHFFFAOYSA-N	345.332	1.443	0	30	EDAC	
CCc1nc(CN2CCCN(CC(=O)Nc3cc(C)on3)CC2)no1	75603228	MCSQRMZILMRJGP-UHFFFAOYSA-N	348.407	1.075	0	30	EDAC	
C[S@@](=O)CCNCc1cc2cc(S(N)(=O)=O)sc2s1	2001455	ZGIWQKYVOKNSLO-SFHVURJKSA-N	338.501	1.078	0	30	EDAC	
CCCCNC(=O)N1CCN(c2ncc(Br)cn2)CC1	3045615	WYSULSQYECTDBC-UHFFFAOYSA-N	342.241	1.871	0	30	EDAC	
O=S(=O)(NCCc1ccccn1)c1ccc2c(c1)OCCCO2	131515	HZSBVOFCUNIENO-UHFFFAOYSA-N	334.397	1.764	0	30	EDAC	
O=C(O)c1nccnc1C(=O)Nc1ccc(N2CCOCC2)cc1	146163	XXNLMTZONXQJII-UHFFFAOYSA-N	328.328	1.264	0	30	EDAC	
O=[S@@](CCO)CCCCCCCCCC[S@@](=O)CCO	5113108	MOVMHGVXFSSXSK-PMACEKPBSA-N	326.524	1.589	0	30	EDAC	
COc1cc(OC)nc(N/C=C2/N=C(c3ccccc3)OC2=O)n1	132787	OLBWIPXYJNWIAP-PKNBQFBNSA-N	326.312	1.751	0	30	EDAC	
Cc1nc(NC=O)sc1-c1cc(C(=O)NCCC(=N)N)n(C)c1	96346954	LEILMSJMSYKJPU-UHFFFAOYSA-N	334.405	1.081	0	30	EDAC	
NS(=O)(=O)c1cc(C(=O)O)c(NCC(F)(F)F)cc1Cl	33609078	WSMGPMXMHGJUPZ-UHFFFAOYSA-N	332.687	1.660	0	30	EDAC	
O=C1Nc2cccnc2N(C(=O)CN2CCNCC2)c2ccccc21	22940143	FSKGDOFJFMYNIG-UHFFFAOYSA-N	337.383	1.217	0	30	EDAC	in-vitro
CCOc1cc(N2CCOCC2)c(OCC)cc1NS(C)(=O)=O	128568	KSFGUPJUUSMVFA-UHFFFAOYSA-N	344.433	1.692	0	30	EDAC	
CC(C)(C)OC(=O)N1CCC(O[C@@H]2CNC[C@@H](C(=O)O)C2)CC1	1565504805	LVSJBXASYHBYBE-AAEUAGOBSA-N	328.409	1.465	0	30	EDAC	
C[S@@](=O)(=S)OCCCCCCCCO[S@](C)(=O)=S	111452418	VVWVLNYCUFMGIO-ROUUACIJSA-N	334.550	1.942	0	30	EDAC	
O=[S@@](CCO)CCCCCCCCCC[S@](=O)CCO	31460267	MOVMHGVXFSSXSK-BGYRXZFFSA-N	326.524	1.589	0	30	EDAC	
COc1ccc2c(CC(=O)N3CCC[C@H]3C(=O)O)cc(=O)oc2c1	5720928	SEFOAEFTUYEMLH-ZDUSSCGKSA-N	331.324	1.420	0	30	EDAC	in-vitro
Cc1cc(=O)oc2cc(NC(=O)c3nccnc3C(=O)O)ccc12	153900	FKYGOBUSWIZNMP-UHFFFAOYSA-N	325.280	1.842	0	30	EDAC	
CC(C)CCOC(=O)C[C@H](C(=O)OCCC(C)C)S(=O)(=O)O	33506078	QORIJDZSLIMING-GFCCVEGCSA-N	338.422	1.812	0	30	EDAC	
COc1cc(OC)c(C(=O)OCCN2CCOCC2)c(OC)c1	31490525	WXVNRHANVFMGDW-UHFFFAOYSA-N	325.361	1.201	0	30	EDAC	in-man
COc1nc(N)ncc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1	33866678	NDUZIKNIMLIHOG-CYBMUJFWSA-N	327.388	1.072	0	30	EDAC	
C[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C1	20223715	IDKAMJRCTYAPKU-ZDUSSCGKSA-N	325.434	1.339	0	30	EDAC	
COC(=O)[C@H](CC=O)N(OC(C)(C)C)C(=O)C(=O)OC(C)(C)C	141900988	ITBWVZXBRWSINJ-JTQLQIEISA-N	331.365	1.017	0	30	EDAC	
CCCn1c(N)c(NC(=O)C2CCCCC2)c(=O)n(CCC)c1=O	39125276	LQGDNMCFGNXOPG-UHFFFAOYSA-N	336.436	1.931	0	30	EDAC	
CC(C)(C)OC(=O)N1CC(=O)N(CC(=O)O)C[C@@H]1c1ccccc1	95642342	LHSFEVQMTVSCJG-CYBMUJFWSA-N	334.372	1.892	0	30	EDAC	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O	3139061	VAMUDINSUBSTNS-WCQYABFASA-N	336.388	1.712	0	30	EDAC	
CN(Cc1ccccc1)c1ccc(B(O)OC(C)(C)C(C)(C)O)cn1	263584152	LDMXYFFHSAUFHT-UHFFFAOYSA-N	342.248	1.972	0	30	EDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(OCc2ccccc2)nc1	199349825	VCGQFBSBNPQSPW-UHFFFAOYSA-N	329.205	1.914	0	30	EDAC	
Nc1ccc(S(=O)(=O)NCc2cccc(Br)c2)cn1	50692170	AFNGEUXNXSHWGR-UHFFFAOYSA-N	342.218	1.905	0	30	EDAC	in-vitro
CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O	114503922	CMXBVXJSFDXHTE-UONOGXRCSA-N	336.388	1.893	0	30	EDAC	
CCOC(=O)[C@@H](C(=O)C(F)(F)F)[C@H](NC(N)=S)c1ccco1	13464151	RPMNTZWNIIXROH-HTQZYQBOSA-N	338.307	1.465	0	30	EDAC	
CC(C)(C)OC(=O)N1C[C@H](NC(=O)OCc2ccccc2)[C@H](O)C1	114541900	QBBSDMSNGMRKCQ-UONOGXRCSA-N	336.388	1.893	0	30	EDAC	
CC(C)(O)C(C)(C)OB(O)c1cc(F)c(N2CCOCC2)c(F)c1	604936271	JICZKBVYZLYWSH-UHFFFAOYSA-N	343.179	1.055	0	30	EDAC	
Cc1csc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1C(N)=O	1034440	AQSRYDVOSKLNLX-UHFFFAOYSA-N	343.364	1.390	0	30	EDAC	
CCOC(=O)c1cn(N(C)C=O)c2cc(Cl)c(F)cc2c1=O	38643831	TYZJYJKPICJYCW-UHFFFAOYSA-N	326.711	1.695	0	30	EDAC	
CC[C@]1(C)CC(=O)N(c2c(C)cc(S(N)(=O)=O)cc2Cl)C1=O	3632060	RPJOHCGHVVTLPD-CQSZACIVSA-N	344.820	1.975	0	30	EDAC	
O=S(=O)(NC1CCCCC1)c1ccc(N2CCOCC2)nc1	20223692	UKKTXTQPAGZBIV-UHFFFAOYSA-N	325.434	1.529	0	30	EDAC	
Cn1c(C(F)(F)F)cc(=O)n(-c2cc(N)c(Cl)cc2F)c1=O	59646092	VTNDKYARCKZQTH-UHFFFAOYSA-N	337.660	1.930	0	30	EDAC	
NC(=O)C1CCN(C[C@@H](O)COc2ccc(Cl)c(Cl)c2)CC1	118434	LQSXLLWRDDPLIX-LLVKDONJSA-N	347.242	1.930	0	30	EDAC	
O=C(NCc1ccccc1)[C@H]1CC[C@H](C(=O)NCc2ccccc2)N1	170971	OAUYSAAGFIBUQU-QZTJIDSGSA-N	337.423	1.740	0	30	EDAC	
CN1CCN(C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1	35606204	OXNANYGTNFCJAO-ZDUSSCGKSA-N	331.869	1.206	0	30	EDAC	
COc1cccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3ccccc3)s2)c1	4696940	IKGDGCJXIOCCQU-VZRGJMDUSA-N	337.400	1.937	0	30	EDAC	
CN(c1ccc2cc(S(=O)(=O)O)cc(O)c2c1)S(=O)(=O)O	149303240	OGMJVLYOHPHBEJ-UHFFFAOYSA-N	333.343	1.031	0	30	EDAC	
Cc1ccc(S(=O)(=O)CCN2CCN(c3ccccn3)CC2)cc1	19924827	SYXBZXIBLPRJPY-UHFFFAOYSA-N	345.468	1.986	0	30	EDAC	
CCS[C@@H]1O[C@@H]2CO[C@H](c3ccc(OC)cc3)O[C@@H]2[C@@H](O)[C@H]1O	255986990	MBJNBNGPOLEMKC-IBPCWRJOSA-N	342.413	1.309	0	30	EDAC	in-vitro
Nc1cc(=O)n(Cc2ccccc2F)c(=O)n1-c1ccccc1F	171082	CXROOZPANVXIKQ-UHFFFAOYSA-N	329.306	1.908	0	30	EDAC	
N=c1nc(O)c2c([nH]1)NC(=O)C[C@@H]2c1cccc(OC(F)(F)F)c1	2265385363	OFAJQDZKLHAKGN-MRVPVSSYSA-N	340.261	1.967	0	30	EDAC	
CC(C)(C)[S@](=O)Nc1c(N[C@H]2c3ccccc3C[C@@H]2O)c(=O)c1=O	2048487698	RQRVCATXMOQZPV-CTRJTCCGSA-N	348.424	1.227	0	30	EDAC	
O=C1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	7997968	DQCKKXVULJGBQN-XCLNPWKQSA-N	341.407	1.525	0	30	EDAC	biogenic,in-vitro
COC(=O)c1ccc(S(=O)(=O)NC2Cc3ccccc3C2)n1C	119706	JQUKTAHRUYQBHH-UHFFFAOYSA-N	334.397	1.257	0	30	EDAC	
O=C(O)[C@@H](O)c1ccccc1/N=[N+](\[O-])c1ccccc1[C@@H](O)C(=O)O	141805008	LQQVBIJIFWBWJU-LKXWOGMASA-N	346.295	1.848	0	30	EDAC	
CC(C)(C)CCCCCC(=O)OC[C@@H](O)CNCCNCCN	141827248	IVWNWZQVYIWMRA-HNNXBMFYSA-N	331.501	1.025	0	30	EDAC	
O=C1[C@@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO	3830724	VOJLELRQLPENHL-MRXNPFEDSA-N	348.761	1.974	0	30	EDAC	in-man
Cn1nccc1NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1	116201	MKFHFXZEMUWNFH-UHFFFAOYSA-N	348.306	1.722	0	30	EDAC	
CCN(CC)CCNC(=O)c1cc(S(=O)(=O)CC)ccc1OC	33607392	HXUGYNZIYOVAQI-UHFFFAOYSA-N	342.461	1.560	0	30	EDAC	
CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]1(C)O	19974538	DUJJLVJTVQPWIJ-DZGCQCFKSA-N	327.402	1.072	0	30	EDAC	
Cc1noc(C)c1S(=O)(=O)NCc1cc(F)cc2c1OCOC2	146977	ZCWYESYVWPRVPI-UHFFFAOYSA-N	342.348	1.776	0	30	EDAC	
CNC(=O)c1cc(O[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)ccn1	373063873	QZMAWGZZPYFAAX-GFCCVEGCSA-N	338.371	1.370	0	30	EDAC	
CC1(C)O[C@@H]2[C@@H](n3ccc4c(Cl)ncnc43)O[C@@H](CO)[C@]2(C)O1	1857788695	DCHUHHXGELQWQZ-FJHTZYQYSA-N	339.779	1.885	0	30	EDAC	
CCOC(=O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1OC	15056373	IUZYEHFVIBWYIN-GHXNOFRVSA-N	337.353	1.961	0	30	EDAC	
Cc1ccc(S(=O)(=O)NC(=O)NC(=O)N[Si](C)(C)C)cc1	195751790	QMLDWKZUDJCCQT-UHFFFAOYSA-N	329.454	1.527	0	30	EDAC	
CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O	114503917	CMXBVXJSFDXHTE-KGLIPLIRSA-N	336.388	1.893	0	30	EDAC	
NC(=O)N[C@H]1NC(=O)N(C2c3ccccc3Oc3ccccc32)C1=O	223713739	JMCLLEXOTPMIQH-AWEZNQCLSA-N	338.323	1.428	0	30	EDAC	
CC(C)(C)OC(=O)N1CCN(CC(=O)NC2CCCCC2)CC1	90624800	DJZDLYMUXBNSOW-UHFFFAOYSA-N	325.453	1.988	0	30	EDAC	
CN(C)P(=O)(c1ccccc1P(=O)(N(C)C)N(C)C)N(C)C	223736611	RTWQNCQOMPLADC-UHFFFAOYSA-N	346.352	1.570	0	30	EDAC	
C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)[C@]12OC[C@](C)(CO1)CO2	2265347446	AHCRMALSISJSIP-UOJCXKCYSA-N	337.372	1.399	0	30	EDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(=O)n(Cc2ccccc2)c1	616216277	WGCRULBHBXJLAX-UHFFFAOYSA-N	329.205	1.150	0	30	EDAC	
Cc1ccccc1C(=O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1	28002403	SKWJHBYCOGJZPJ-LULLPPNCSA-N	344.363	1.044	0	30	EDAC	
COCCOC(=O)c1nccnc1C(=O)Nc1ccc2c(c1)OCO2	4324882	GPQUKFONHQMRCM-UHFFFAOYSA-N	345.311	1.261	0	30	EDAC	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](O)O[C@H]2CN(C)[C@H]3C1)OCO5	53271495	KLJOYDMUWKSYBP-YNBLHMCPSA-N	331.368	1.332	0	30	EDAC	in-vitro
CCOC(=O)c1sc(CS(=O)(=O)c2ccccn2)nc1C	120859	KVGOXZBUYVSKQA-UHFFFAOYSA-N	326.399	1.997	0	30	EDAC	
C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Br)s1	37413190	AGKACDLVVFXQJQ-YFKPBYRVSA-N	328.209	1.652	0	30	EDAC	
CCOC(=O)CNC(=O)CCc1cc(OC)c(OC)c(OC)c1	3128783	HFEBYGLXVGHPIZ-UHFFFAOYSA-N	325.361	1.324	0	30	EDAC	
CCn1c(=O)c(-c2ccccc2)cc2cnc(S(C)(=O)=O)nc21	38961371	VZRSUDPBMFMEEH-UHFFFAOYSA-N	329.381	1.882	0	30	EDAC	
COc1ccc(Cn2cc(C(=O)O)c(=O)c3cnc(O)nc32)cc1	503841924	SRWAIGVPDXHIPG-UHFFFAOYSA-N	327.296	1.252	0	30	EDAC	
NC(=O)[C@H](N)CCCCN1C(=O)c2cccc3cccc(c23)C1=O	6094951	IUYWFFUIVMQFAS-CQSZACIVSA-N	325.368	1.419	0	30	EDAC	
CCOC(=O)[C@@H](C(=O)C(F)(F)F)[C@@H](NC(N)=S)c1ccco1	12339371	RPMNTZWNIIXROH-SFYZADRCSA-N	338.307	1.465	0	30	EDAC	
Nc1ccc(NC(=O)Nc2ccc(N)c(C(=O)O)c2)cc1C(=O)O	141339886	SURKHPADAXTIIG-UHFFFAOYSA-N	330.300	1.891	0	30	EDAC	
Cc1nn(-c2ccccc2)nc1C(=O)NC(=O)N1CCSCC1	91250	AWDJHPYGZMBRJB-UHFFFAOYSA-N	331.401	1.474	0	30	EDAC	
CS(=O)(=O)CS(=O)(=O)Nc1cccc(OC(F)(F)F)c1	1046225	DEODZXZTROFXQD-UHFFFAOYSA-N	333.309	1.329	0	30	EDAC	
NCCNC(=O)[C@@H]1CCCN(C(=O)C[C@@H]2CCc3ccccc32)C1	646667121	KSRVMWKXDCTBJT-JKSUJKDBSA-N	329.444	1.420	0	30	EDAC	
CCOC(=O)c1n[nH]c(C(=O)OCC)c1I	36377677	RZZHMYIVCUNJFP-UHFFFAOYSA-N	338.101	1.368	0	30	EDAC	
N[C@@H](Cc1ccc(-c2ccc(C[C@@H](N)C(=O)O)cc2)cc1)C(=O)O	44283699	SFFJTJAQSFLYFG-IYBDPMFKSA-N	328.368	1.262	0	30	EDAC	
COC(=O)c1cc(S(=O)(=O)C(C)C)c(S(C)(=O)=O)s1	125662	CLWQWPBGQPAFQZ-UHFFFAOYSA-N	326.417	1.120	0	30	EDAC	
C=CC[C@@]1(C(=O)NC(=O)Nc2ccc(C(=O)O)cc2)C[C@H](C)OC1=O	2006787	PFNFSHYWOXSVHR-BTDLBPIBSA-N	346.339	1.931	0	30	EDAC	
NS(=O)(=O)c1cnn(Cc2ccc(Br)c(F)c2)c1	721946911	LTMJTLQAKMCCSS-UHFFFAOYSA-N	334.170	1.480	0	30	EDAC	
COc1ncncc1C(=O)NC1CCN(Cc2ccccc2)CC1	33866683	LOQBSZZGANILFI-UHFFFAOYSA-N	326.400	1.880	0	30	EDAC	
COC(=O)c1cc(Cl)c(S(N)(=O)=O)c(Br)c1	757097304	METGDSMWNNFSFJ-UHFFFAOYSA-N	328.571	1.537	0	30	EDAC	
CN(C)Cc1ccc(CSCCNC(=O)c2ccc[n+]([O-])c2)o1	4217400	HIVRCMFJEMKPDS-UHFFFAOYSA-N	335.429	1.638	0	30	EDAC	in-man
Cc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)O)cc2N)cc1	5160670	FBQWWILKAOYQGU-UHFFFAOYSA-N	327.383	1.657	0	30	EDAC	
OC[C@H](O)CNCc1ccc(Br)c(Br)c1	216615676	FDSTZHKISOIWKC-MRVPVSSYSA-N	339.027	1.654	0	30	EDAC	
CCCCNc1ccc(C(=O)OC[C@@H](O)CN2CCOCC2)cc1	31283332	CYKODKFTSRUYPL-KRWDZBQOSA-N	336.432	1.749	0	30	EDAC	
CCC[C@@H](NC(=O)OC(C)(C)C)[C@H](OC(C)=O)C(=O)NC1CC1	71973238	UMBJIHSHCLDUFA-OLZOCXBDSA-N	328.409	1.890	0	30	EDAC	
CC(=O)Nc1ccc(S(=O)(=O)Nc2nccnc2Cl)cc1	135862598	OPQHCQPFIZMSPX-UHFFFAOYSA-N	326.765	1.889	0	30	EDAC	
COc1ccc(OC[C@H](O)CNS(=O)(=O)c2cccs2)cc1	152386	WOYJFLCQTWDXKT-LLVKDONJSA-N	343.426	1.475	0	30	EDAC	
O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1ccc(-c2nnn[nH]2)cc1	4680	VXEBMQZDPONDFB-UHFFFAOYSA-N	333.315	1.299	0	30	EDAC	in-man
C[C@@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)OC(C)(C)C	225969409	LPBDSRWFNMNEAU-SECBINFHSA-N	334.355	1.878	0	30	EDAC	
O=C1NCCN1CCNS(=O)(=O)c1cc(Cl)sc1Cl	1030410	HJXXHQNLEBKFGW-UHFFFAOYSA-N	344.245	1.358	0	30	EDAC	
CN[C@@H](C)C(=O)N(C(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)C(C)C	223676647	KCZHWDSVZUBGSO-STQMWFEESA-N	325.453	1.395	0	30	EDAC	
CCOC(=O)c1cnn(-c2ncnc3c2cnn3C)c1C(F)(F)F	117008	DQXFWYLHWSOKFH-UHFFFAOYSA-N	340.265	1.745	0	30	EDAC	
O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CS(=O)(=O)CC2	36050875	ULPSJNPPNRPQLV-UHFFFAOYSA-N	344.314	1.927	0	30	EDAC	
COC(=O)c1ccccc1[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1	96346911	LBVJKAPOOKVMOI-UONOGXRCSA-N	328.324	1.458	0	30	EDAC	
O=C(O)C[C@@H](NC(=O)c1ccc(COc2ccccc2)o1)C(=O)O	8723790	XNSVJBQPLKWPPU-GFCCVEGCSA-N	333.296	1.516	0	30	EDAC	
O=C(OCC[n+]1ccccc1C(=O)O)c1cc(Br)c[nH]1	238791439	FPBBXVALHBWOBC-UHFFFAOYSA-O	340.153	1.620	0	30	EDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(CN2CCCCC2)s1	200325784	HXNVHHTTXYMYOT-UHFFFAOYSA-N	325.283	1.988	0	30	EDAC	
C[C@H](CC(=O)O)NS(=O)(=O)c1ccc(Br)s1	37413192	AGKACDLVVFXQJQ-RXMQYKEDSA-N	328.209	1.652	0	30	EDAC	
O=C(O)CCC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1	112148	QJMNEYFWSOIYCD-UHFFFAOYSA-N	331.294	1.614	0	30	EDAC	
CCN(CC)C(=O)c1cccc(B(O)OC(C)(C)C(C)(C)O)c1F	200330548	AYYMUSIJCLQXDV-UHFFFAOYSA-N	339.216	1.561	0	30	EDAC	
Cn1cnc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1	158259	XRBBIVWKVVJMSG-UHFFFAOYSA-N	344.437	1.052	0	30	EDAC	
CO[C@H]1C=C2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3[C@@H](O)O[C@H]12)OCO4	85534343	IUBHYAMIHZYNMV-AVEIZBFRSA-N	331.368	1.548	0	30	EDAC	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)O[C@@H]1CCCNC1=C[N+](=O)[O-])OC2=O	4107363	UUETUZDEZSKSSA-LYRGGWFBSA-N	338.360	1.522	0	30	EDAC	
O=C(O)/C=C/C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1	12369280	CXQPBMUNWAGMJZ-ONEGZZNKSA-N	329.278	1.390	0	30	EDAC	
O=S(=O)(c1ccc2c(c1)CCO2)N1CCC2(CC1)OCCO2	153883	LUESKTMMTDRBFQ-UHFFFAOYSA-N	325.386	1.149	0	30	EDAC	
O=C1[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO	240	VOJLELRQLPENHL-INIZCTEOSA-N	348.761	1.974	0	30	EDAC	in-man
COc1ccc(NC(=O)C(=O)N2CCN(c3ccccc3)CC2)cc1	9856842	VVTHZXYDOJRTPR-UHFFFAOYSA-N	339.395	1.983	0	30	EDAC	
COC(=O)[C@@](O)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F	3138041	PMUUCYJXXJOZJW-JTQLQIEISA-N	345.195	1.859	0	30	EDAC	
O=C(O)[C@@H](O)c1ccccc1/N=[N+](\[O-])c1ccccc1[C@H](O)C(=O)O	141804607	LQQVBIJIFWBWJU-IKZORZIJSA-N	346.295	1.848	0	30	EDAC	
O=C(OC[C@H](O)[C@H](O)COC(=O)c1ccccc1)c1ccccc1	18082695	DJOUKNAKSJTIKP-IYBDPMFKSA-N	330.336	1.422	0	30	EDAC	
OC(COc1ccc2c(c1)OCO2)COc1ccc2c(c1)OCO2	4336301	SLWOKWCFVQHVHJ-UHFFFAOYSA-N	332.308	1.963	0	30	EDAC	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCSCC3)C2=O)cc1	100393964	GZSYPHVRRSGQSP-CQSZACIVSA-N	348.424	1.544	0	30	EDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(NCc2ccccc2)nc1	199349730	ZXOVLEZDECFKMP-UHFFFAOYSA-N	328.221	1.947	0	30	EDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(N2CCOCC2)c(Cl)c1	504216672	SETIXTMLTATEFK-UHFFFAOYSA-N	341.644	1.430	0	30	EDAC	
O=C(NCc1ccccc1)[C@@H]1CC[C@@H](C(=O)NCc2ccccc2)N1	170969	OAUYSAAGFIBUQU-ROUUACIJSA-N	337.423	1.740	0	30	EDAC	
CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21	28764472	DEYKINRXCLHCDG-UHFFFAOYSA-N	348.378	1.398	0	30	EDAC	
CN1CCN(c2ccc(NC(=O)c3nccnc3C(=O)O)cc2)CC1	146160	KLKYBUCAUGPDKL-UHFFFAOYSA-N	341.371	1.179	0	30	EDAC	
CC(=O)Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O	2047301	WGOQGHNONXFNJQ-UHFFFAOYSA-N	345.354	1.292	0	30	EDAC	in-vitro
O=C(O)/C=C\C(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1	33382248	ILJDFJZRQUYKAZ-SREVYHEPSA-N	344.396	1.495	0	30	EDAC	
CC(=O)OCCNC(=O)COc1cc(C(=O)O)c(O)c2ccccc12	33610894	QZZPCOBRIQUCOP-UHFFFAOYSA-N	347.323	1.302	0	30	EDAC	
CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)nc21	27199796	NEKSSSDVZISHLK-VIFPVBQESA-N	348.378	1.526	0	30	EDAC	
O=C(O)/C=C/C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	12369296	MFIBEEWWLSEQKA-ONEGZZNKSA-N	329.278	1.390	0	30	EDAC	
O=C(O)CCCCCCC(=O)[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O	263615001	ACJKEDWZNDNCMN-WNMQOVRZSA-N	328.361	1.412	0	30	EDAC	
CC(C)CCOC(=O)C[C@@H](C(=O)OCCC(C)C)S(=O)(=O)O	33506077	QORIJDZSLIMING-LBPRGKRZSA-N	338.422	1.812	0	30	EDAC	
N[C@H](Cc1ccc(-c2ccc(C[C@@H](N)C(=O)O)cc2)cc1)C(=O)O	44283701	SFFJTJAQSFLYFG-HZPDHXFCSA-N	328.368	1.262	0	30	EDAC	
O=C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1	5161651	MYYZZOHRULFPOQ-UHFFFAOYSA-N	345.330	1.110	0	30	EDAC	in-vitro
O=C1CC[C@H](N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)C(=O)N1	1164645865	CRUZGGVJWKEBLC-VIFPVBQESA-N	327.123	1.395	0	30	EDAC	
COP(=O)(OC)O[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O	6929645	JUSXWTSHOQYBSD-YUMQZZPRSA-N	327.270	1.770	0	30	EDAC	
COc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1OC	1025923	OJUXANZSHCEZCJ-UHFFFAOYSA-N	342.399	1.385	0	30	EDAC	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)O)OCc1ccccc1	4535954	JXJYTERRLRAUSF-HOTGVXAUSA-N	329.352	1.970	0	30	EDAC	
CS(=O)(=O)N1CC2(CCN(CCC(=O)O)CC2)c2ccccc21	72233039	FDZGYAUSUOJZNV-UHFFFAOYSA-N	338.429	1.275	0	30	EDAC	
CCS(=O)(=O)CCn1cc(C)c(I)n1	86789589	KRNSLHLJFHFLQY-UHFFFAOYSA-N	328.175	1.231	0	30	EDAC	
CCOC(=O)C(=CNc1nc(C(=O)OCC)cs1)C(=O)OCC	2142097	CBJGHOOLKBSHFQ-UHFFFAOYSA-N	342.373	1.742	0	30	EDAC	
COC(=O)c1ccc(C2=NO[C@@](C(=O)OC)(C(F)(F)F)O2)cc1	1565504618	SGVCRKMUDOIZRS-LBPRGKRZSA-N	333.218	1.613	0	30	EDAC	
CC(C)(O)C(C)(C)OB(O)c1cccc(C(=O)N2CCCCC2)c1	200330659	MISHIQQUCDJDBX-UHFFFAOYSA-N	333.237	1.566	0	30	EDAC	
O=S(=O)(NCc1ccsc1)c1ccc(N2CCOCC2)nc1	20223708	WKKHTOQUVQDDGW-UHFFFAOYSA-N	339.442	1.458	0	30	EDAC	
O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc2nonc12	147784	NPGYAIFDGAKIGY-UHFFFAOYSA-N	333.325	1.430	0	30	EDAC	
CCOC(=O)COc1ccc(/C=C2\SC(=N)NC2=O)cc1OC	15056737	KGSKTLMBOLPOTC-GHXNOFRVSA-N	336.369	1.776	0	30	EDAC	
CC(C)(C)OC(=O)Nc1ncccc1B(O)OC(C)(C)C(C)(C)O	198040634	UGHSVJXIYKOZSL-UHFFFAOYSA-N	338.213	1.682	0	30	EDAC	
CC(=O)N1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1	105554	RAJPRSBRDBQWDS-UHFFFAOYSA-N	331.416	1.720	0	30	EDAC	
COc1ccc(S(=O)(=O)n2ncc(Cl)c(Cl)c2=O)cc1	33639545	WFBHTTQUZXASMK-UHFFFAOYSA-N	335.168	1.796	0	30	EDAC	
CC(C)(O)C(C)(C)OB(O)c1cc(Br)cnc1Cl	199347310	PXMODFDECQLQIA-UHFFFAOYSA-N	336.422	1.751	0	30	EDAC	
C=CC[C@]1(C(=O)NC(=O)Nc2ccc(C(=O)O)cc2)C[C@H](C)OC1=O	2006785	PFNFSHYWOXSVHR-DYZYQPBXSA-N	346.339	1.931	0	30	EDAC	
CNS(=O)(=O)c1cc(Cl)ccc1I	173156	CYLXXMFEWXRGRN-UHFFFAOYSA-N	331.562	1.853	0	30	EDAC	
CN1CCCC[C@H](C(=O)N(CCN)Cc2cccc(Cl)c2)C1=O	1332111267	LKIWSHIIKIVTDL-HNNXBMFYSA-N	337.851	1.886	0	30	EDAC	
CCS[C@@H]1O[C@@H]2CO[C@H](c3ccc(OC)cc3)O[C@@H]2[C@@H](O)[C@@H]1O	255986991	MBJNBNGPOLEMKC-NMHRLERGSA-N	342.413	1.309	0	30	EDAC	in-vitro
Cn1cc(-c2nc(N[C@@H]3CCCC[C@H]3N)c(F)c3c2C(=O)NC3)cn1	117721278	MJHOMTRKVMKCNE-VXGBXAGGSA-N	344.394	1.546	0	30	EDAC	
COc1cc2c(=O)n(N)c(-c3ccccc3)nc2c(OC)c1OC	39124437	ADFPRTAYVBVWKN-UHFFFAOYSA-N	327.340	1.803	0	30	EDAC	
Cc1cnc(NS(=O)(=O)c2cn(C)cn2)c(Br)c1	147263	KVTBUCHILTVXLD-UHFFFAOYSA-N	331.195	1.687	0	30	EDAC	
CCOC(=O)C1(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CC1	200324608	MXBSLUXXKZVFMN-UHFFFAOYSA-N	334.221	1.535	0	30	EDAC	
CCOC(=O)N1CCC(NS(=O)(=O)c2c(C)noc2C)CC1	157707	KEZQITLXALPKDK-UHFFFAOYSA-N	331.394	1.191	0	30	EDAC	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@H](C[C@]3(O)CO)[C@H]12	2265364114	ALFFDLHJTGKGNA-RKQBELTPSA-N	338.488	1.942	0	30	EDAC	
NS(=O)(=O)c1cc2c(cc1Cl)C(=O)N(C1CCCCC1)C2=O	5784225	TXIGQWQDDHQHSS-UHFFFAOYSA-N	342.804	1.916	0	30	EDAC	
CC[C@H](C)[C@H](C)OCCCN(CP(=O)(O)O)CP(=O)(O)O	38605181	UYJFCOSJTVBBLG-QWRGUYRKSA-N	347.285	1.400	0	30	EDAC	
CCOC(=O)C(C(=O)OCC)[C@H]1CCN(C(=O)OC(C)(C)C)C1	113626114	NWLAFMBCHTXSOY-NSHDSACASA-N	329.393	1.986	0	30	EDAC	
CCN(CC)C(=O)CSc1nnc2nnc3cc(C)ccc3n12	133926	PULLXTIAOBXDMF-UHFFFAOYSA-N	330.417	1.941	0	30	EDAC	
CN(C)C(=O)[C@@H]1CCC(=O)N1C(=O)c1ccc(Br)cc1	33609237	QYLBEZABIATHBC-NSHDSACASA-N	339.189	1.669	0	30	EDAC	
COc1ccc(Br)c(S(N)(=O)=O)c1Br	1536221816	HVHGQRUWWDXMNK-UHFFFAOYSA-N	345.012	1.868	0	30	EDAC	
Cn1cnc(S(=O)(=O)N=[S@@](C)(=O)c2ccc(Cl)cc2)c1	100216298	DDGVVQSVTPOCPP-IBGZPJMESA-N	333.822	1.919	0	30	EDAC	
NC(=O)[C@@H](N)CCCCN1C(=O)c2cccc3cccc(c23)C1=O	6094949	IUYWFFUIVMQFAS-AWEZNQCLSA-N	325.368	1.419	0	30	EDAC	
CCC[C@@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)C(=O)NC1CC1	71973239	UMBJIHSHCLDUFA-CHWSQXEVSA-N	328.409	1.890	0	30	EDAC	
C[C@@H](c1ccccc1)n1c(SCC(=O)N2CCOCC2)n[nH]c1=O	155247	RQOZUMHPGLSXHS-LBPRGKRZSA-N	348.428	1.132	0	30	EDAC	
O=C(CCCCCO)NCCCCCCNC(=O)CCCCCO	38613375	VLSPLZWMDJVMRP-UHFFFAOYSA-N	344.496	1.885	0	30	EDAC	
CC(C)(C)OC(=O)N1CC(=O)N(CC(=O)O)C[C@H]1c1ccccc1	95642343	LHSFEVQMTVSCJG-ZDUSSCGKSA-N	334.372	1.892	0	30	EDAC	
Cn1cc(-c2nc(N[C@H]3CCCC[C@H]3N)c(F)c3c2C(=O)NC3)cn1	117716892	MJHOMTRKVMKCNE-NEPJUHHUSA-N	344.394	1.546	0	30	EDAC	
CCc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1	4297076	QOIYNKBFBFDXCS-UHFFFAOYSA-N	340.426	1.697	0	30	EDAC	
NCCCS(=O)(=O)N(CCN)Cc1ccc(-c2ccccc2)cc1	95883495	PGNSQKZZKRHGFJ-UHFFFAOYSA-N	347.484	1.793	0	30	EDAC	
Ic1cnnc(I)c1	138802769	QXSOMUVTJWWBFI-UHFFFAOYSA-N	331.882	1.686	0	30	EDAC	
COc1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccccc2)cc1	151775	KUKKRTHRYYMLKR-ZDUSSCGKSA-N	337.397	1.413	0	30	EDAC	
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)O)OCc1ccccc1	13354101	JXJYTERRLRAUSF-JKSUJKDBSA-N	329.352	1.970	0	30	EDAC	in-vivo
C=CC[C@@]1(C(=O)NC(=O)Nc2ccc(C(=O)O)cc2)C[C@@H](C)OC1=O	2006788	PFNFSHYWOXSVHR-QGHHPUGFSA-N	346.339	1.931	0	30	EDAC	
S=C(NCc1cccnc1)NNC(=S)NNc1ccccc1	4361818	QVDMOBPTDFKPDY-UHFFFAOYSA-N	332.458	1.452	0	30	EDAC	
Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2cc(Br)ccc21	2265381426	MMXFKXPMTHPRIK-VIFPVBQESA-N	338.161	1.080	0	30	EDAC	
CC(=O)N1CCOC[C@H]1C(=O)Nc1cncc(Br)c1	375555859	ZZLCVLWWVPWXFH-NSHDSACASA-N	328.166	1.030	0	30	EDAC	
CCOC(=O)C(=CNNc1ccsc1C(=O)OC)C(=O)OCC	13658050	SACFTHOGHOMGQC-UHFFFAOYSA-N	342.373	1.461	0	30	EDAC	
O=[S@](CCO)CCCCCCCCCC[S@](=O)CCO	5113111	MOVMHGVXFSSXSK-WOJBJXKFSA-N	326.524	1.589	0	30	EDAC	
O=C(NCc1ccccc1)[C@@H]1CC[C@H](C(=O)NCc2ccccc2)N1	170968	OAUYSAAGFIBUQU-HDICACEKSA-N	337.423	1.740	0	30	EDAC	
CC(C)(C)OC(=O)N1CCO[C@@H](c2ccnc3c(C(=O)O)cnn23)C1	503841899	QDUOUPGNXIDWTP-GFCCVEGCSA-N	348.359	1.736	0	30	EDAC	
CC(C)(O)C(C)(C)OB(O)c1cccc(C(=O)NCc2ccco2)c1	200331168	AHOZAUGJVRQFMK-UHFFFAOYSA-N	345.204	1.463	0	30	EDAC	
CCn1c(SCC(=O)Nc2nonc2C)nnc1-c1ccco1	410335	YRAVMUOHIVNLLY-UHFFFAOYSA-N	334.361	1.980	0	30	EDAC	
Cc1cn([C@H]2CCS(=O)(=O)C2)nc1I	86789531	WWQXKACQZHFKMR-ZETCQYMHSA-N	326.159	1.156	0	30	EDAC	
O=C(Cn1nc2sc3ccccc3n2c(=O)c1=O)c1ccccc1	4335278	IADHOKVTOGZENP-UHFFFAOYSA-N	337.360	1.954	0	30	EDAC	
COc1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1	170888	IUPIJUMZTWDFCX-UHFFFAOYSA-N	348.362	1.932	0	30	EDAC	
COC(=O)c1nccnc1C(=O)Nc1ccccc1N1CCOCC1	154207	CKERLKUUGKWSPR-UHFFFAOYSA-N	342.355	1.352	0	30	EDAC	
COc1cc2c(cc1OC)C1(NCC2)[C@@H](O)c2ccccc2[C@@H]1O	32270779	MZAIPTZAIYKBTK-ROUUACIJSA-N	327.380	1.825	0	30	EDAC	
CCOC(=O)[C@@H]1CC[C@@]2(CCCN2C(=O)OC(C)(C)C)C(=O)N1	514269715	XFIQLAGXMDICLO-ZBEGNZNMSA-N	326.393	1.598	0	30	EDAC	
Cn1sc(=O)c2cc(S(=O)(=O)NCCc3ccncc3)ccc21	66324915	GUUDVUFNZCVSLV-UHFFFAOYSA-N	349.437	1.516	0	30	EDAC	
O=C(O)[C@H]1C[C@H](C(=O)C(F)(F)F)C(=O)[C@H](C(=O)C(F)(F)F)C1	390824548	NRNKOOCXZKZKPK-ZGQXEFDQSA-N	334.168	1.545	0	30	EDAC	
CC(C)(C)[S@](=O)Nc1c(N[C@@H]2c3ccccc3C[C@H]2O)c(=O)c1=O	2048484313	RQRVCATXMOQZPV-FLXNLOQFSA-N	348.424	1.227	0	30	EDAC	
CCCS(=O)(=O)c1cnc([C@@H]2COc3ccccc3O2)nc1N	171042	QOSVUAKVRYRTKA-LBPRGKRZSA-N	335.385	1.755	0	30	EDAC	
CCOC(=O)C1CCN(C(=O)c2nn(-c3ccccc3)nc2C)CC1	153503	XGOWXKWAUOFLPE-UHFFFAOYSA-N	342.399	1.991	0	30	EDAC	
COC(=O)c1ccc(C2=NO[C@](C(=O)OC)(C(F)(F)F)O2)cc1	1565504617	SGVCRKMUDOIZRS-GFCCVEGCSA-N	333.218	1.613	0	30	EDAC	
COc1c2c(c(OC(C)=O)c(Br)c1C(=O)O)OCO2	2265351716	IUMNKDOUOWJVAL-UHFFFAOYSA-N	333.090	1.810	0	30	EDAC	
CC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@]45OCN(CC[C@]314)[C@@H]5C2	205462423	ZZPDAPSJDGGMDG-GRGSLBFTSA-N	341.363	1.331	0	30	EDAC	
O=C(O)[C@H](CO)NC(=O)N(Cc1ccccc1)Cc1ccccc1	306182136	TZVMPRYEKWVAII-INIZCTEOSA-N	328.368	1.844	0	30	EDAC	
CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccccc2)CC1	19835298	ABOWWMLLHPAZBA-UHFFFAOYSA-N	333.432	1.969	0	30	EDAC	
NC(=O)N[C@@H]1NC(=O)N(C2c3ccccc3Oc3ccccc32)C1=O	223713692	JMCLLEXOTPMIQH-CQSZACIVSA-N	338.323	1.428	0	30	EDAC	
CCOCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1	4194762	HZSKRKPZUQECIE-UHFFFAOYSA-N	339.373	1.759	0	30	EDAC	in-man
COc1ccc(CC(CO)=C(I)CO)cc1	2265263990	OOTIODLMSICYQV-UHFFFAOYSA-N	334.153	1.911	0	30	EDAC	
CCOC(=O)[C@@H](N)Cc1cc(I)ccc1F	44356833	COONRUZHXJXALQ-JTQLQIEISA-N	337.132	1.863	0	30	EDAC	
COCCNC(=O)CSc1nnc2c3cc(F)ccc3n(C)c2n1	4856538	RXCZNZVNBDICKC-UHFFFAOYSA-N	349.391	1.510	0	30	EDAC	
COc1ccccc1OC[C@H](O)CNCc1ccc2c(c1)OCO2	146602	ZHOKLZFHPAAPLQ-CQSZACIVSA-N	331.368	1.953	0	30	EDAC	
Cc1ccc(S(=O)(=O)Oc2ccc(O)c(S(=O)(=O)O)c2)cc1	1846271	SVXZTCUBEFUKRQ-UHFFFAOYSA-N	344.366	1.715	0	30	EDAC	in-man
COc1cc(NC(=O)CSCC(=O)O)c(C(=O)O)cc1OC	146448	VUUHGMRQEGPTFH-UHFFFAOYSA-N	329.330	1.158	0	30	EDAC	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCOCC2)nc1	20223712	VJFYURBKRBMSMT-UHFFFAOYSA-N	347.440	1.739	0	30	EDAC	
Ic1nccnc1I	141215583	GOGLUBLJWGYLCE-UHFFFAOYSA-N	331.882	1.686	0	30	EDAC	
CC(C)(C)OC(=O)N1CCC(O[C@@H]2CNC[C@H](C(=O)O)C2)CC1	1565504808	LVSJBXASYHBYBE-YPMHNXCESA-N	328.409	1.465	0	30	EDAC	
COc1ccc([C@@H]2CN(C(=O)CCn3nc(C)cc3C)C[C@H]2N)cc1	877236995	MZHXEAFMIBPFJR-ZWKOTPCHSA-N	342.443	1.852	0	30	EDAC	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100740798	IXORZMNAPKEEDV-VLARKFFQSA-N	346.379	1.027	0	30	EDAC	
O=C(O)C1C[C@@H](C(=O)C(F)(F)F)C(=O)[C@H](C(=O)C(F)(F)F)C1	103663128	NRNKOOCXZKZKPK-RFZPGFLSSA-N	334.168	1.545	0	30	EDAC	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CC[C@@H]1C(=O)O	118319	YQNJJUMKKGKKKQ-IUCAKERBSA-N	337.328	1.540	0	30	EDAC	
Cc1nn(-c2ccccc2)nc1C(=O)NC(=O)N1C[C@H](C)O[C@H](C)C1	13463981	ZNVODLYYZQBRCV-TXEJJXNPSA-N	343.387	1.535	0	30	EDAC	
CCn1c(N2CCN(C(=O)N3CCOCC3)CC2)nc2ccccc21	6785683	MTVCISBTGBXZGC-UHFFFAOYSA-N	343.431	1.630	0	30	EDAC	
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@H]1C[C@H](O)O[C@H]1O2	256439240	PHYKMMVEUJESOM-CUSKQWCESA-N	346.291	1.055	0	30	EDAC	endogenous,in-man
O=S(=O)(c1n[nH]c2ccc(Br)cc12)N1CCOCC1	607717029	APHTZJYPNMCBFX-UHFFFAOYSA-N	346.206	1.346	0	30	EDAC	
O=C1CN(CCCCCCCCCCN2CC(=O)NC2=O)C(=O)N1	38595389	QQXACZIVVABZFK-UHFFFAOYSA-N	338.408	1.211	0	30	EDAC	
O=C1CSCC(=O)OCCSCCOCCSCCO1	196183987	HBYNKBBGIRNOMC-UHFFFAOYSA-N	340.488	1.303	0	30	EDAC	
C[C@H]1CN(C(=O)COc2ccccc2OC(=O)N(C)C)C[C@H](C)O1	74084	JLTPUKHHZYVRIM-STQMWFEESA-N	336.388	1.762	0	30	EDAC	
CCOC(C[C@H](CO)Cn1cnc2c(Cl)nc(N)nc21)OCC	79744988	NHWJYWWOSHBICB-VIFPVBQESA-N	343.815	1.460	0	30	EDAC	
O[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H](O)[C@H]2OC3(CCCCC3)O[C@H]12	101431668	LJLFYCLESOMKAW-SJJUBHFPSA-N	340.416	1.611	0	30	EDAC	in-vitro
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCC(=O)O	116332	BKEPFZLXUROAQH-UHFFFAOYSA-N	325.317	1.684	0	30	EDAC	
Cc1cc(S(=O)(=O)N[C@@H]2CCCCNC2=O)c(C(F)(F)F)o1	131019	PUIZJLFUSUHSNT-MRVPVSSYSA-N	340.323	1.554	0	30	EDAC	
CNS(=O)(=O)c1ccc(Cl)cc1I	173154	GCQMSXQIVWMLDE-UHFFFAOYSA-N	331.562	1.853	0	30	EDAC	
Cc1ccc(S(=O)(=O)NC(=O)N(C)CCc2ccccn2)cc1	155728	UJLUIFLMPWPCKW-UHFFFAOYSA-N	333.413	1.963	0	30	EDAC	
CC[C@@]1(C)CC(=O)N(c2c(C)cc(S(N)(=O)=O)cc2Cl)C1=O	3632058	RPJOHCGHVVTLPD-AWEZNQCLSA-N	344.820	1.975	0	30	EDAC	
OC[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	97973804	GCCFBDFJFARWGD-FGYAAKKASA-N	344.407	1.909	0	30	EDAC	in-vitro
CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(C)[C@@H]2C5	3982101	DENICFHULARDRG-WEZQJLTASA-N	329.396	1.789	0	30	EDAC	
CC(=O)N1CCOC[C@@H]1C(=O)Nc1cncc(Br)c1	375555858	ZZLCVLWWVPWXFH-LLVKDONJSA-N	328.166	1.030	0	30	EDAC	
Nc1cccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)c1	2265356140	KBFJPYWQPJUAPA-UHFFFAOYSA-N	337.445	1.292	0	30	EDAC	
CCOC(=O)[C@@H]1CC[C@]2(CCCN2C(=O)OC(C)(C)C)C(=O)N1	514269714	XFIQLAGXMDICLO-MEDUHNTESA-N	326.393	1.598	0	30	EDAC	
COC(=O)c1ccc2c(=O)n(-c3ccccc3OC)c(=O)[nH]c2c1	223757510	TZZZCFHVQJZMSX-UHFFFAOYSA-N	326.308	1.474	0	30	EDAC	
NS(=O)(=O)c1cccc(NC(=O)c2cccc3c2OCCCO3)c1	4389232	NTTHINLIAYWHSO-UHFFFAOYSA-N	348.380	1.748	0	30	EDAC	
CCOc1ccc([C@]2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1	31283216	LRHRUGLUCIEOJO-KRWDZBQOSA-N	333.388	1.142	0	30	EDAC	
CCOC(=O)c1cn(-c2ccc(N3CCC(C)CC3)nn2)nc1N	80435	YPYVDAPYFOXFMQ-UHFFFAOYSA-N	330.392	1.658	0	30	EDAC	
CCN(CC)Cc1c(C)nc2nc(SC)nn2c1O[N+](=O)[O-]	200058877	VQGVFZISAQUCKN-UHFFFAOYSA-N	326.382	1.567	0	30	EDAC	
C[S@](=O)CCNCc1cc2cc(S(N)(=O)=O)sc2s1	13822150	ZGIWQKYVOKNSLO-GOSISDBHSA-N	338.501	1.078	0	30	EDAC	
Cn1c2c(c(=O)n(C)c1=O)CN(Cc1c(F)cccc1Cl)CN2	19925019	JBOIJKSIQQHQOI-UHFFFAOYSA-N	338.770	1.262	0	30	EDAC	
CC(C)(C)OC(=O)N[C@@H](C[C@H]1CC(Br)=NO1)C(=O)O	59798453	FAWYTSTYZAEHPI-BQBZGAKWSA-N	337.170	1.852	0	30	EDAC	
COC(=O)C=CCSC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1	2265269971	HASYWLPOBIQERN-UHFFFAOYSA-N	346.364	1.704	0	30	EDAC	
O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ncccn1	138234916	CQBXRYQKEAHPKD-UHFFFAOYSA-N	326.202	1.940	0	30	EDAC	
CCOC(=O)[C@@](O)(NC(=O)c1ccccc1Cl)C(F)(F)F	4343706	GPBPCWCOCPCCHC-NSHDSACASA-N	325.670	1.884	0	30	EDAC	
CC(C)(C)OC(=O)N1CCC[C@H](c2nc(O)c3c(n2)CCNC3)C1	1615672079	WKSIBVMWNZCEJQ-NSHDSACASA-N	334.420	1.942	0	30	EDAC	
COc1cc2c(c3oc(=O)c4c(c13)CC[C@H]4O)[C@]1(O)C=CO[C@@H]1O2	104931715	NLHNZVNQOLJZSI-FQVABMKWSA-N	330.292	1.231	0	30	EDAC	
COc1ccc(C)c(-n2c(N)cc(=O)n(Cc3ccccc3)c2=O)c1	171180	MKQKUNQBLMIQJM-UHFFFAOYSA-N	337.379	1.947	0	30	EDAC	
Cc1nn(C)c(N(C)C)c1-c1noc(C)c1C(=O)N1CCN(C)CC1	1616180248	TXXAQALEPPZXLH-UHFFFAOYSA-N	346.435	1.146	0	30	EDAC	
COc1cc2c(c3oc(=O)c4c(c13)C[C@H](O)C4=O)[C@H]1C=CO[C@H]1O2	100257509	JUJRETIUKMEFIA-OLZHXRBTSA-N	328.276	1.247	0	30	EDAC	endogenous,in-man
CC(C)(C)OC(=O)N1CCC(O[C@H]2CNC[C@@H](C(=O)O)C2)CC1	1565504807	LVSJBXASYHBYBE-WCQYABFASA-N	328.409	1.465	0	30	EDAC	
CN(C)c1cccc2c(S(=O)(=O)CC[C@H](N)C(=O)O)cccc12	238791244	JCISGFQPFJHFNU-ZDUSSCGKSA-N	336.413	1.482	0	30	EDAC	
CCOC(=O)[C@H]1CC[C@]2(CCCN2C(=O)OC(C)(C)C)C(=O)N1	514269712	XFIQLAGXMDICLO-BDJLRTHQSA-N	326.393	1.598	0	30	EDAC	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	3139060	VAMUDINSUBSTNS-YPMHNXCESA-N	336.388	1.712	0	30	EDAC	
COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSCC(=O)O)CC2	153190	GXGLHYLUHRNDBI-JTQLQIEISA-N	339.413	1.967	0	30	EDAC	
O=C(O)/C=C/C(=O)NC1CCN(c2nccc(C(F)(F)F)n2)CC1	66506	DCBSQJJRZGTLMZ-OWOJBTEDSA-N	344.293	1.221	0	30	EDAC	
CCOC(=O)[C@H]1CC[C@@]2(CCCN2C(=O)OC(C)(C)C)C(=O)N1	514269713	XFIQLAGXMDICLO-BZNIZROVSA-N	326.393	1.598	0	30	EDAC	
C=CCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O	141942514	RXFIWSTUNSCACT-XOSAIJSUSA-N	330.421	1.318	0	30	EDAC	
CCOC(=O)C(NCc1cc(O)nc2ccccc12)C(=O)OCC	2242135300	SDDHCYAMKMQYKQ-UHFFFAOYSA-N	332.356	1.525	0	30	EDAC	
Cc1cc2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)c2cc1C	38421942	BBYYSAGCOABTEX-AAVRWANBSA-N	340.272	1.427	0	30	EDAC	
NC(=O)[C@@](Br)(CBr)c1ccc([N+](=O)[O-])o1	146187997	GOPXSZCHAZJULJ-SSDOTTSWSA-N	341.943	1.658	0	30	EDAC	
O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccco1	63598660	YCBBYYSSVHTMGQ-UHFFFAOYSA-N	334.397	1.762	0	30	EDAC	
CC(C)(C)OC(=O)N1C(=O)[C@]2(CCNC2)c2c(C(=O)O)cccc21	888085128	VNIGHSNYOVSGBJ-KRWDZBQOSA-N	332.356	1.898	0	30	EDAC	
CCC(=O)Nc1cccc(N(CCOC(C)=O)CCOC(C)=O)c1	5138652	VFMLUXFDWFQZNA-UHFFFAOYSA-N	336.388	1.968	0	30	EDAC	
O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1Br	13027819	MOKRXKCJCWTOBK-VIFPVBQESA-N	334.191	1.687	0	30	EDAC	
COc1ccc(-c2ccn(NC(=O)c3ccccc3)/c(=N\N)n2)cc1	33842070	FZNIUVFIQZBBAN-UZYVYHOESA-N	335.367	1.717	0	30	EDAC	
CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C)cc2)CC1	157703	URWYRGONPJCYMU-UHFFFAOYSA-N	326.418	1.894	0	30	EDAC	
Cc1c(NS(=O)(=O)c2cn(C)cn2)c(=O)n(-c2ccccc2)n1C	152851	JOLZSANWDHKMNM-UHFFFAOYSA-N	347.400	1.019	0	30	EDAC	
Cn1cnc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CC2)c1	4297068	JXYIDWIKRIKSRA-UHFFFAOYSA-N	334.401	1.361	0	30	EDAC	
Cc1c2c(nn(CCN3CCOCC3)c1=O)-c1ccccc1CC2	31561708	UAUHAXHTAYLKEF-UHFFFAOYSA-N	325.412	1.650	0	30	EDAC	
O=C(O)C=CC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl	82074713	MHUPELJVPONAMK-UHFFFAOYSA-N	337.685	1.923	0	30	EDAC	
CC(=O)N1c2ccc(Br)cc2[C@@]2(O)NC(=N)S[C@H]12	2265385063	VHDLHAMPOVZJKZ-ONGXEEELSA-N	328.191	1.558	0	30	EDAC	
Cc1nc(-c2ccccn2)nc(N2CCN(CCO)CC2)c1Cl	19924596	NLGYGVCRRXIJRR-UHFFFAOYSA-N	333.823	1.615	0	30	EDAC	in-vitro
Cn1c(NC2CCN(Cc3ccccc3)CC2)cc(=O)n(C)c1=O	70252	SBHIQJPDOJDCOA-UHFFFAOYSA-N	328.416	1.161	0	30	EDAC	
S=C(NNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)N[C@H]1C[C@H]2C=C[C@H]1C2	252428006	NMEJFMNHQTZJIT-LQSBQDLSSA-N	336.530	1.983	0	30	EDAC	
S=C(NNC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2)N[C@H]1C[C@H]2CC[C@H]1C2	252428005	NMEJFMNHQTZJIT-LHEWDLALSA-N	336.530	1.983	0	30	EDAC	
COC(=O)c1ccc(S(=O)(=O)NCc2ccc(OC)cc2)n1C	119797	AMJBBICRWVVVKR-UHFFFAOYSA-N	338.385	1.299	0	30	EDAC	
Cn1c(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2n(C)c1=O	103219	VDMKZKOAAXUJRB-UHFFFAOYSA-N	336.273	1.713	0	30	EDAC	
COC(=O)c1cc(S(=O)(=O)NCc2c(C)nn(C)c2C)oc1C	1026091	RJYSREUNKXDEQZ-UHFFFAOYSA-N	341.389	1.203	0	30	EDAC	
Cc1oc(S(=O)(=O)Nc2ccsc2C(=O)O)cc1C(=O)O	4297052	AKTXUOADADNXCL-UHFFFAOYSA-N	331.327	1.847	0	30	EDAC	
CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CC(Br)=NO1)C(=O)O	59798452	FAWYTSTYZAEHPI-RQJHMYQMSA-N	337.170	1.852	0	30	EDAC	
C[C@H](c1ccccc1)n1c(SCC(=O)N2CCOCC2)n[nH]c1=O	155250	RQOZUMHPGLSXHS-GFCCVEGCSA-N	348.428	1.132	0	30	EDAC	
CN(CCO)c1ccc(C(=O)c2ccc(N(C)CCO)cc2)cc1	163092	SVIDPUWUNCALBH-UHFFFAOYSA-N	328.412	1.775	0	30	EDAC	
CCOC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O	154643	KAHZZPWOWPEUSJ-UHFFFAOYSA-N	347.762	1.253	0	30	EDAC	
CSc1nsc(SC)c1C(=O)NC(=O)N1CCOCC1	2147831	VOUDUGVXJHCZND-UHFFFAOYSA-N	333.460	1.769	0	30	EDAC	
COCCNC(=O)CSc1nnc2c(n1)[nH]c1ccc(C)cc12	4861445	NDLWMQDEHJOCGY-UHFFFAOYSA-N	331.401	1.669	0	30	EDAC	
CCCc1cnc(NCCNC[C@@H](O)COc2ccccc2)nc1	4299555	ZOMPBDDUTRBQLP-MRXNPFEDSA-N	330.432	1.871	0	30	EDAC	
c1ccc(P2NC[C@@H]3CCCN32)c(P2NC[C@@H]3CCCN32)c1	86860349	XOKWQYDPURQVJL-KAJWEHKCSA-N	334.344	1.696	0	30	EDAC	
CC(C)(C)OC(=O)N[C@@H](COc1ccccc1[N+](=O)[O-])C(=O)O	59542263	PMDFZPHGVXNDOE-VIFPVBQESA-N	326.305	1.952	0	30	EDAC	
C/C=C1\C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@H]23	5132671	BTHCJHQOYFUIMG-MXXKAMFASA-N	337.416	1.273	0	30	EDAC	
S=C(NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2)N[C@@H]1C[C@H]2C=C[C@H]1C2	102932694	DRSWSIYULRPJJV-SNIKSBKOSA-N	334.514	1.759	0	30	EDAC	
N=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccn1	105923	QKQALCZNXMYQSY-UHFFFAOYSA-N	344.318	1.909	0	30	EDAC	
CC(=O)N1c2ccc(Br)cc2[C@]2(O)NC(=N)S[C@@H]12	2265385062	VHDLHAMPOVZJKZ-MWLCHTKSSA-N	328.191	1.558	0	30	EDAC	
O=C(Cc1ccc(O)cc1)NCCNC(=S)NCc1ccccc1	13657894	IHUVFSJCCUOXHG-UHFFFAOYSA-N	343.452	1.715	0	30	EDAC	
CCOC(=O)C(NC(=O)c1cccnc1SC)C(=O)OCC	2162946	RGSWBPILOVNTJI-UHFFFAOYSA-N	326.374	1.028	0	30	EDAC	
O=C(O)[C@@H](O)c1ccccc1/[N+]([O-])=N/c1ccccc1[C@@H](O)C(=O)O	141804806	LQQVBIJIFWBWJU-YQTDRKPDSA-N	346.295	1.848	0	30	EDAC	
COc1cc2ncnc(NCCCN3CCOCC3)c2cc1OC	19924778	NNWCEHDQANSRQX-UHFFFAOYSA-N	332.404	1.781	0	30	EDAC	
O=S(=O)(NNc1nccc(-c2cccnc2)n1)c1ccccc1	172580	YFQHETNLLQAJGN-UHFFFAOYSA-N	327.369	1.844	0	30	EDAC	
CC(C)=CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	2265352143	SCLAEIZOZLBCMW-BBZRCZKMSA-N	342.388	1.279	0	30	EDAC	
NS(=O)(=O)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1	155978	AWXFBAFTDPYROB-UHFFFAOYSA-N	328.353	1.530	0	30	EDAC	
Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C(=O)O	1847729	JRNYSJXPPZZAQR-UHFFFAOYSA-N	336.325	1.466	0	30	EDAC	
O=C(O)C[C@H](NC(=O)c1ccc(COc2ccccc2)o1)C(=O)O	8723789	XNSVJBQPLKWPPU-LBPRGKRZSA-N	333.296	1.516	0	30	EDAC	
Cc1ncnc(-c2ccc(S(=O)(=O)NN)cc2)c1Br	607717071	RNNURWRXBABQAB-UHFFFAOYSA-N	343.206	1.367	0	30	EDAC	
Cc1ccc(S(=O)(=O)N[C@H](C)CC(=O)O)c(Br)c1	37418408	LYFLSDBYTQLCTF-MRVPVSSYSA-N	336.207	1.899	0	30	EDAC	
C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC	4847127	UUVKABIGWGMYCE-FLMGFEAJSA-N	326.437	1.704	0	30	EDAC	in-vivo
COc1ccc(Cl)c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1	158685	FFJZCXRZYYSMKB-UHFFFAOYSA-N	334.763	1.144	0	30	EDAC	
COc1ccccc1S(=O)(=O)N1CCN[C@@H](Cc2ccccc2)C1	39325685	OTYRMAFQMBNQJL-INIZCTEOSA-N	346.452	1.900	0	30	EDAC	
CC(=O)N1c2ccc(Br)cc2[C@@]2(O)NC(=N)S[C@@H]12	2265385061	VHDLHAMPOVZJKZ-KOLCDFICSA-N	328.191	1.558	0	30	EDAC	
CCOC(=O)c1cnc2c(c(C3CC3)nn2C)c1N1CCOCC1	20432629	PWDSSKCNFLBKGG-UHFFFAOYSA-N	330.388	1.859	0	30	EDAC	
CCOC(OCC)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O	381301185	DUSDKSHVYNXFQF-LLVKDONJSA-N	329.393	1.781	0	30	EDAC	
CN(C)c1cc(Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1	88257	KQVLEVHMYGZQIF-UHFFFAOYSA-N	325.372	1.442	0	30	EDAC	
C[C@H]1CN(C2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2)C[C@H](C)O1	2265279467	LGJUCTFKIRPRHL-QWRGUYRKSA-N	329.356	1.351	0	30	EDAC	
CCOC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1	154054	QQGYIUWHCLRFBE-UHFFFAOYSA-N	339.373	1.187	0	30	EDAC	
COc1cc2c(c3oc(=O)c4c(c13)C[C@H](O)C4=O)[C@@H]1C=CO[C@@H]1O2	95618467	JUJRETIUKMEFIA-ZCIGJURXSA-N	328.276	1.247	0	30	EDAC	endogenous,in-man
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1coc2ccccc2c1=O	75236	QXMMJHRFDSEGBP-CQSZACIVSA-N	328.324	1.984	0	30	EDAC	
O=C1CCC(=O)OCCCCOC(=O)CCC(=O)OCCCCO1	35906424	FQFYNHBRDVTSLE-UHFFFAOYSA-N	344.360	1.294	0	30	EDAC	in-vitro
Cc1cc(NC(=O)C[C@@H]2NCCN(Cc3ccccc3)C2=O)no1	59601211	DWDKRYCZEGASCE-AWEZNQCLSA-N	328.372	1.312	0	30	EDAC	
O=C(NCCOCCN1C(=O)C=CC1=O)O[C@H]1CC/C=C/CCC1	2265352371	WOQYBKNBORXDQW-YUKKFKLSSA-N	336.388	1.543	0	30	EDAC	
COc1cc2c(c3oc(=O)c4c(c13)C[C@H](O)C4=O)[C@H]1C=CO[C@@H]1O2	95618468	JUJRETIUKMEFIA-RZFDWDHBSA-N	328.276	1.247	0	30	EDAC	endogenous,in-man
CCOC(=O)[C@H](C(=O)C(F)(F)F)[C@@H](NC(N)=S)c1ccco1	12339370	RPMNTZWNIIXROH-YUMQZZPRSA-N	338.307	1.465	0	30	EDAC	
C[C@H]1CN(C2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2)C[C@@H](C)O1	2265279466	LGJUCTFKIRPRHL-PHIMTYICSA-N	329.356	1.351	0	30	EDAC	
S=C(NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2)N[C@H]1C[C@H]2C=C[C@H]1C2	102932697	DRSWSIYULRPJJV-LQSBQDLSSA-N	334.514	1.759	0	30	EDAC	
CC(=O)Nc1ccc(S(=O)(=O)NC2C[C@@H]3CC[C@H](C2)N3C)cc1	135931	XSRYGAFSQBBGLM-GOOCMWNKSA-N	337.445	1.549	0	30	EDAC	
COC(=O)[C@]12C[C@@H]3CNC[C@@H]3[C@H]1CN(C(=O)OCc1ccccc1)C2	91302826	SEQSOJJZTQCOIT-OLMMMNRUSA-N	344.411	1.654	0	30	EDAC	
CC(C)(C)OC(=O)N1CCC[C@@H](c2nc(O)c3c(n2)CCNC3)C1	1615672075	WKSIBVMWNZCEJQ-LLVKDONJSA-N	334.420	1.942	0	30	EDAC	
COP(=O)(OC)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O	2567344	JUSXWTSHOQYBSD-SFYZADRCSA-N	327.270	1.770	0	30	EDAC	
Nc1ccc(Br)cc1CS(=O)(=O)N1CCOCC1	607717053	QNWXOYUQLFAGBD-UHFFFAOYSA-N	335.223	1.193	0	30	EDAC	
CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](N)C3)nc21	27420043	NEKSSSDVZISHLK-SECBINFHSA-N	348.378	1.526	0	30	EDAC	
Cn1ncc2c(NNC(=S)Nc3ccc(F)cc3F)ncnc21	116953	HKDBEXIOXRKJRF-UHFFFAOYSA-N	335.343	1.955	0	30	EDAC	
CCS[C@@H]1O[C@@H]2CO[C@H](c3ccc(OC)cc3)O[C@@H]2[C@H](O)[C@@H]1O	106382860	MBJNBNGPOLEMKC-LGFJLYTPSA-N	342.413	1.309	0	30	EDAC	in-vitro
NCCNC(=O)[C@H]1CCCN(C(=O)C[C@H]2CCc3ccccc32)C1	646667118	KSRVMWKXDCTBJT-CVEARBPZSA-N	329.444	1.420	0	30	EDAC	
COC(=O)CCC[C@@H](N[C@H](C(=O)OC)C(C)C)C(=O)NC(C)(C)C	38807020	AFFZYLAUAOQHNJ-OCCSQVGLSA-N	344.452	1.400	0	30	EDAC	
COCCOCCOCCOCCOCCOCCOC(C)C	5760862	LYWMONBTYKZDMG-UHFFFAOYSA-N	338.441	1.141	0	30	EDAC	
CN(C)c1cccc2c1c(NS(=O)(=O)c1cn(C)cn1)nn2C	153591	GTPHJTQYVLYQQX-UHFFFAOYSA-N	334.405	1.174	0	30	EDAC	
Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c(C(=O)O)c1	98090833	OEFUMDVQLFRSDE-UHFFFAOYSA-N	336.325	1.466	0	30	EDAC	
O=C(O)CSCC(=O)NCCNc1ncccc1C(F)(F)F	4324856	ATVDLTFIXBBFIA-UHFFFAOYSA-N	337.323	1.446	0	30	EDAC	
CCOC(=O)C(=CNc1sccc1C(=O)OC)C(=O)OCC	3467059	UAZGKEATTQCMKG-UHFFFAOYSA-N	327.358	1.957	0	30	EDAC	
CC[C@@H](C)[C@@H](C)OCCCN(CP(=O)(O)O)CP(=O)(O)O	38605169	UYJFCOSJTVBBLG-GHMZBOCLSA-N	347.285	1.400	0	30	EDAC	
COc1cc(Br)c(S(N)(=O)=O)cc1Br	1536219789	CNCHCCWZKHCGEV-UHFFFAOYSA-N	345.012	1.868	0	30	EDAC	
CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCSCC3)C2=O)cc1	20223492	GZSYPHVRRSGQSP-AWEZNQCLSA-N	348.424	1.544	0	30	EDAC	
CC(=O)O[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	223596349	QSMMSROGHQAUSB-UPCNGNSLSA-N	329.396	1.993	0	30	EDAC	
Cc1ccc(S(=O)(=O)N[C@@H](C)CC(=O)O)c(Br)c1	37418406	LYFLSDBYTQLCTF-QMMMGPOBSA-N	336.207	1.899	0	30	EDAC	
CC(C)CNS(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1	413178	AYJNPHVRCZHQCS-UHFFFAOYSA-N	334.401	1.663	0	30	EDAC	
CS(=O)(=O)CS(=O)(=O)Oc1ccc(Br)cc1	2148082	MBGJOCMNHDHVKH-UHFFFAOYSA-N	329.193	1.160	0	30	EDAC	
CN(C)C=C1C(=O)N(c2ccc(Br)cc2)C[S@]1=O	4642440	IEVLHWMAPWXHCT-SFHVURJKSA-N	329.219	1.905	0	30	EDAC	
COC(=O)Cc1c(C)nc(SCC(=O)Nc2ccccc2)[nH]c1=O	4920393	HIBDXSCGNPILQQ-UHFFFAOYSA-N	347.396	1.525	0	30	EDAC	
Cc1c(I)ncnc1I	224704314	OLNDCRLELNGQDM-UHFFFAOYSA-N	345.909	1.994	0	30	EDAC	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	100740797	IXORZMNAPKEEDV-KYLZJMHBSA-N	346.379	1.027	0	30	EDAC	
O=C(Nc1ccc(F)cc1)N1CCN(CCN2CCOCC2)CC1	20421668	NFADAEBBNBAMOR-UHFFFAOYSA-N	336.411	1.307	0	30	EDAC	
Cc1ccc(NC(=O)c2snnc2C)cc1NS(C)(=O)=O	147900	ROWVQMCLFLTAJA-UHFFFAOYSA-N	326.403	1.779	0	30	EDAC	
COc1ccccc1OC[C@@H](O)CNCc1ccc2c(c1)OCO2	146604	ZHOKLZFHPAAPLQ-AWEZNQCLSA-N	331.368	1.953	0	30	EDAC	
O=C(OCC1CC1)c1cnc(N2CCOCC2)nc1C(F)(F)F	82490	WQIRYFWMJPBOOW-UHFFFAOYSA-N	331.294	1.899	0	30	EDAC	
C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCN1CC1	38646215	DKODUJNNJQIUOC-UHFFFAOYSA-N	339.388	1.090	0	30	EDAC	
CCn1nnnc1SCC(=O)N1CCN(c2ccccc2)CC1	119394	KHFQUEQATRFZFS-UHFFFAOYSA-N	332.433	1.134	0	30	EDAC	
CCOC(=O)[C@H](N)Cc1cc(I)ccc1F	44356829	COONRUZHXJXALQ-SNVBAGLBSA-N	337.132	1.863	0	30	EDAC	
CC(=O)N1CCN(c2c(COc3cccnc3)c(C)nn2C)CC1	725712422	SAGGWVPVBLGGFP-UHFFFAOYSA-N	329.404	1.371	0	30	EDAC	
C[C@H]1CN(C(=O)COc2ccccc2OC(=O)N(C)C)C[C@@H](C)O1	13467710	JLTPUKHHZYVRIM-BETUJISGSA-N	336.388	1.762	0	30	EDAC	
OC[C@@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	65734358	GCCFBDFJFARWGD-YRPNKDGESA-N	344.407	1.909	0	30	EDAC	in-vitro
Cc1onc(NC(=O)c2nccnc2C(=O)O)c1Br	4333775	SZAGNPGFBWNLGZ-UHFFFAOYSA-N	327.094	1.486	0	30	EDAC	
CCCCc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	4324753	GWRITICBUBBOBK-ZDUSSCGKSA-N	331.459	1.495	0	30	EDAC	
CCS[C@@H]1O[C@@H]2CO[C@H](c3ccc(OC)cc3)O[C@@H]2[C@H](O)[C@H]1O	44168587	MBJNBNGPOLEMKC-ODICJLLRSA-N	342.413	1.309	0	30	EDAC	in-vitro
Cc1cc(NC(=O)C[C@H]2NCCN(Cc3ccccc3)C2=O)no1	59601210	DWDKRYCZEGASCE-CQSZACIVSA-N	328.372	1.312	0	30	EDAC	
COc1ccc(C(=O)NC2CCN(C(=O)c3csnn3)CC2)cc1	1361033	CBAFJVIPXVWIBI-UHFFFAOYSA-N	346.412	1.581	0	30	EDAC	
CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1	1776034313	DCHUHHXGELQWQZ-YJKIEOBBSA-N	339.779	1.885	0	30	EDAC	
O=c1c(Cl)c(N2CCOCC2)cnn1-c1cnc2ccccc2n1	111680	XWLXGVGQYZORMW-UHFFFAOYSA-N	343.774	1.666	0	30	EDAC	
COC(=O)[C@](O)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F	3138040	PMUUCYJXXJOZJW-SNVBAGLBSA-N	345.195	1.859	0	30	EDAC	
COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O	914431315	GISRWBROCYNDME-PELMWDNLSA-N	347.346	1.194	0	30	EDAC	in-vitro
CC(=O)N1c2ccc(Br)cc2[C@]2(O)NC(=N)S[C@H]12	2265385060	VHDLHAMPOVZJKZ-GXSJLCMTSA-N	328.191	1.558	0	30	EDAC	
O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCC2	147790	XYGIZTYFCZQSKW-UHFFFAOYSA-N	333.365	1.829	0	30	EDAC	
S=C(NNC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2)N[C@H]1C[C@H]2C=C[C@H]1C2	252427749	DRSWSIYULRPJJV-LHEWDLALSA-N	334.514	1.759	0	30	EDAC	
COC(=O)Cc1c(O)[nH]c(-c2ccc(Br)cc2)nc1=O	1565503651	YNRMHFPIRYXKEH-UHFFFAOYSA-N	339.145	1.621	0	30	EDAC	
N[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	63772275	XRZVCGIEHSZCNU-MRXNPFEDSA-N	326.352	1.937	0	30	EDAC	
CC(C)(C)OC(=O)COCCOCCOCC(=O)OC(C)(C)C	39177149	AHVQISQVAOBFSN-UHFFFAOYSA-N	334.409	1.720	0	30	EDAC	
O=S(=O)(CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1	19924824	MKFMLVWKOZGXFL-UHFFFAOYSA-N	349.431	1.817	0	30	EDAC	
O=S(=O)(NCCNc1nccc(C(F)(F)F)n1)c1ccccc1	4299496	PCJQEMPEWPDVAB-UHFFFAOYSA-N	346.334	1.886	0	30	EDAC	
Cc1nn(-c2ccccc2)nc1CNS(=O)(=O)c1cn(C)c(C)n1	131700	SXZMUYHXFJAYNO-UHFFFAOYSA-N	346.416	1.096	0	30	EDAC	
CCN1C(=O)CN=C2NC=C(c3ccc(-c4cc[nH]n4)nc3C)N=C21	642895303	XPIWYSBXHURRMI-UHFFFAOYSA-N	335.371	1.341	0	30	EDAC	
OC[C@@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	65734357	GCCFBDFJFARWGD-JVSBHGNQSA-N	344.407	1.909	0	30	EDAC	in-vitro
CCOC(=O)C(=CNc1ccccc1N1CCOCC1)C(=O)OCC	100254026	FZTIOFBMUPVNSU-UHFFFAOYSA-N	348.399	1.945	0	30	EDAC	
COc1ccc(OC[C@H](O)CNS(=O)(=O)c2ccccc2)cc1	151771	KUKKRTHRYYMLKR-CYBMUJFWSA-N	337.397	1.413	0	30	EDAC	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CC[C@H]1C(=O)O	118312	YQNJJUMKKGKKKQ-DTWKUNHWSA-N	337.328	1.540	0	30	EDAC	
COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCC[C@@H]2CO)cc1	888105578	UODNMMQZVSAGRF-CQSZACIVSA-N	329.400	1.920	0	30	EDAC	
O=S(=O)(NCCN1CCOCC1)c1ccccc1Br	15042586	YCUBDMDEGDHTNZ-UHFFFAOYSA-N	349.250	1.060	0	30	EDAC	
Nc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1	170907	HHUDRCZTUYRTSA-UHFFFAOYSA-N	333.351	1.506	0	30	EDAC	
CCOC(=O)c1nnn2c1nc(N1CCN(C)CC1)c1ccccc12	159244	HARGZZRHKVNMNM-UHFFFAOYSA-N	340.387	1.206	0	30	EDAC	
COc1cc2c(c3oc(=O)c4c(c13)C[C@H](O)C4=O)[C@@H]1C=CO[C@H]1O2	14414926	JUJRETIUKMEFIA-LWDFAEAOSA-N	328.276	1.247	0	30	EDAC	endogenous,in-man
CN1CCN(C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1	105593079	OXNANYGTNFCJAO-CYBMUJFWSA-N	331.869	1.206	0	30	EDAC	
CC1(C)O[C@@H]2C(Br)=C(Br)[C@@H](O)[C@@H](O)[C@@H]2O1	35790024	LNLNKYDDRUPGTB-XUTVFYLZSA-N	343.999	1.243	0	30	EDAC	
O=C(OCc1ccccc1)N1CC(S(=O)(=O)NC2CCCC2)C1	95348263	AAWAFZQHZILCFB-UHFFFAOYSA-N	338.429	1.869	0	30	EDAC	
CCOC(=O)c1cc(C(=O)OC)c(C)nc1SCC(=O)OC	66364	MMZFTZKKTMXQND-UHFFFAOYSA-N	327.358	1.618	0	30	EDAC	
CCOC(=O)NC(=O)/C(=C/NCc1cccs1)C(=O)OCC	20443344	XAZGMMONDHDTKZ-LUAWRHEFSA-N	326.374	1.557	0	30	EDAC	
CS(=O)(=O)NCCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3	36733341	RGUIYCAHOJSBRZ-UHFFFAOYSA-N	345.471	1.158	0	30	EDAC	
CCOC(C[C@@H](CO)Cn1cnc2c(Cl)nc(N)nc21)OCC	79744991	NHWJYWWOSHBICB-SECBINFHSA-N	343.815	1.460	0	30	EDAC	
O=C(O)C1C[C@H](C(=O)C(F)(F)F)C(=O)[C@@H](C(=O)C(F)(F)F)C1	103663131	NRNKOOCXZKZKPK-WHFBIAKZSA-N	334.168	1.545	0	30	EDAC	
CS(=O)(=O)Nc1cc(NS(C)(=O)=O)cc(C(F)(F)F)c1	1024200	KIZBCEOQFOEQPK-UHFFFAOYSA-N	332.325	1.448	0	30	EDAC	
COc1ccc(OC[C@H](O)CNC(=O)c2ccc(N(C)C)cc2)cc1	151568	KLRXJHQNSPUUAC-MRXNPFEDSA-N	344.411	1.931	0	30	EDAC	
Cc1nn(-c2ccccc2)nc1C(=O)NC(=O)N1C[C@@H](C)O[C@H](C)C1	91259	ZNVODLYYZQBRCV-VXGBXAGGSA-N	343.387	1.535	0	30	EDAC	
NS(=O)(=O)c1cccc(NC(=O)[C@@H]2COc3ccccc3O2)c1	4325278	TUARJKVBCMAMMP-AWEZNQCLSA-N	334.353	1.113	0	30	EDAC	
O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	7997318	DQCKKXVULJGBQN-GEALJGNFSA-N	341.407	1.525	0	30	EDAC	biogenic,in-vitro
S=C(NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2)N[C@H]1C[C@H]2CC[C@H]1C2	100242380	NMEJFMNHQTZJIT-VZKILSJISA-N	336.530	1.983	0	30	EDAC	
Cn1ncc(C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c1-n1cccc1	325884361	IZLUCWCBTKFHTM-JOCQHMNTSA-N	330.388	1.832	0	30	EDAC	
COc1ccccc1OC[C@@H]1SCCN1C(=O)C[S@@](C)=O	24872	NZGIQBUNBPRDHK-QKKBWIMNSA-N	329.443	1.354	0	30	EDAC	
COc1cccc2c1c(NC(=O)c1nccnc1C(=O)O)nn2C	147663	YQSLBZTZKXWOFC-UHFFFAOYSA-N	327.300	1.322	0	30	EDAC	
CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]1(C)O	34741742	DUJJLVJTVQPWIJ-ZFWWWQNUSA-N	327.402	1.072	0	30	EDAC	
CCOC(=O)Cc1c(C)[nH]c(C(=O)OCC)c1CC(=O)OCC	173793	HZMMMAIVTAAPQC-UHFFFAOYSA-N	325.361	1.711	0	30	EDAC	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CC[C@@H]1C(=O)O	118323	YQNJJUMKKGKKKQ-BDAKNGLRSA-N	337.328	1.540	0	30	EDAC	
CCOC(OCC)[C@@H](O)CC(=O)CP(=O)(OCC)OCC	96341842	MLYOGOHTSZHGEQ-LBPRGKRZSA-N	326.326	1.972	0	30	EDAC	
C[C@H](NC1=NC(=O)C(=Cc2ccccc2-n2cccn2)S1)C(=O)O	1390523	IAKMWWMHZXECRI-JTQLQIEISA-N	342.380	1.905	0	30	EDAC	
NS(=O)(=O)c1ccc(N2C(=O)C[C@@H](c3ccccc3)C2=O)c(F)c1	3627214	BUQOMQVAPSDAIP-LBPRGKRZSA-N	348.355	1.520	0	30	EDAC	
COC(=O)[C@@H](CCS(=O)(=O)Cl)NC(=O)OCc1ccccc1	212520003	YSKBVJKRWRMIFH-LLVKDONJSA-N	349.792	1.413	0	30	EDAC	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCCCC1	4336257	GXWHEGGOTNTBEE-KRWDZBQOSA-N	343.427	1.854	0	30	EDAC	
O=S(=O)(O)CCNc1ccc2cc(S(=O)(=O)O)cc(O)c2c1	90711508	HWWFJQPDPYNEJG-UHFFFAOYSA-N	347.370	1.092	0	30	EDAC	
C[S@](=O)(=S)OCCCCCCCCO[S@@](C)(=O)=S	111452416	VVWVLNYCUFMGIO-QZTJIDSGSA-N	334.550	1.942	0	30	EDAC	
C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)OC(C)(C)C	225969425	LPBDSRWFNMNEAU-VIFPVBQESA-N	334.355	1.878	0	30	EDAC	
Cn1c2c(c(=O)n(C)c1=O)CN(CCc1ccc(Cl)cc1)CN2	69846	MAYRWKJXPPBWFK-UHFFFAOYSA-N	334.807	1.165	0	30	EDAC	
CCOC(=O)[C@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]1(C)O	19974539	DUJJLVJTVQPWIJ-UKRRQHHQSA-N	327.402	1.072	0	30	EDAC	
NCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21	1775937665	KUHQMCXUFCWVBB-UHFFFAOYSA-N	338.375	1.538	0	30	EDAC	
C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](NC)C3)nc21	29331918	PBCNONRKMYNEPD-VIFPVBQESA-N	332.335	1.132	0	30	EDAC	
O=C1NCCN1C1CCN(CC[C@H]2COc3ccccc3O2)CC1	2021295	CDFTVVPIMLXJRX-HNNXBMFYSA-N	331.416	1.706	0	30	EDAC	in-man
CCCCc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	4324752	GWRITICBUBBOBK-CYBMUJFWSA-N	331.459	1.495	0	30	EDAC	
Cc1cc(N2CCN(C(=O)/C=C/C(=O)O)CC2)c2ccccc2n1	84385	GZAQONOPJLTZTC-VOTSOKGWSA-N	325.368	1.833	0	30	EDAC	
N[C@@H](Cc1cccc(-c2cccc(C[C@H](N)C(=O)O)c2)c1)C(=O)O	54965407	OHWPTCXSDZRFCO-HOTGVXAUSA-N	328.368	1.262	0	30	EDAC	
CC(C)(C)OC(=O)N[C@H](Cc1cccc(S(C)(=O)=O)c1)C(=O)O	210574181	XKJVRTDHCDSANJ-GFCCVEGCSA-N	343.401	1.611	0	30	EDAC	
O=C(O)/C=C/C(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1	12369073	ULWOQWYHCQPYSM-OWOJBTEDSA-N	329.278	1.390	0	30	EDAC	
Cn1cc(-c2nc(N[C@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1	117721275	MJHOMTRKVMKCNE-RYUDHWBXSA-N	344.394	1.546	0	30	EDAC	
CN(C)S(=O)(=O)c1cc2c(c(Cl)c1Cl)O[C@H](C(=O)O)C2	1851752	ZTFUDCAAHOVUPH-LURJTMIESA-N	340.184	1.632	0	30	EDAC	
CC(C)NS(=O)(=O)c1ccccc1I	173144	UQKZKQVKEIXDGA-UHFFFAOYSA-N	325.171	1.978	0	30	EDAC	
COC(=O)/C(=C\c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(C)=O	90512549	VBOWSRTYMGLZOV-NTUHNPAUSA-N	335.312	1.187	0	30	EDAC	in-vitro
CN(C)CCCO[C@H]1[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12	5762600	PMSINIYTMCRNNW-UXXRCYHCSA-N	345.436	1.351	0	30	EDAC	
O=C(CSc1n[nH]c(=O)n1Cc1ccco1)Nc1ccccc1	15923278	GBTSNCOCZPVUPZ-UHFFFAOYSA-N	330.369	1.944	0	30	EDAC	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCC(=O)O)c1	103066	WOLIHZSRMIKZTB-UHFFFAOYSA-N	341.341	1.016	0	30	EDAC	
O=C(CN1CCN(C(=O)c2ccc3c(c2)CCO3)CC1)N1CCCC1	56206413	RQIQRCIWNXGULW-UHFFFAOYSA-N	343.427	1.002	0	30	EDAC	
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1	225539108	AYENTTBACYFCMH-GJZGRUSLSA-N	334.416	1.595	0	30	EDAC	
COC(=O)c1sc(N2CCCC2)c(S(=O)(=O)C(C)C)c1N	125197	QVNQQPVEFICZHG-UHFFFAOYSA-N	332.447	1.899	0	30	EDAC	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSCC(=O)O	116355	GYFWCDBPKXDHGO-UHFFFAOYSA-N	343.357	1.247	0	30	EDAC	
CCCc1cnc(NCCNC[C@H](O)COc2ccccc2)nc1	4299554	ZOMPBDDUTRBQLP-INIZCTEOSA-N	330.432	1.871	0	30	EDAC	
CCCCOc1ccccc1C(=O)NCCCN(CCO)CCO	5514419	MMTPQJMGDPXMEO-UHFFFAOYSA-N	338.448	1.272	0	30	EDAC	
O=S(=O)(c1cccc2nonc12)N1CCN(c2ccccn2)CC1	35601007	CUHFOXVHWJTYIX-UHFFFAOYSA-N	345.384	1.129	0	30	EDAC	
COc1ccccc1OC[C@H]1SCCN1C(=O)C[S@@](C)=O	24873	NZGIQBUNBPRDHK-SZNDQCEHSA-N	329.443	1.354	0	30	EDAC	
Cc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1	4332847	LRSKIZXPPAUVOM-UHFFFAOYSA-N	326.399	1.443	0	30	EDAC	
Cc1nc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CC2)cn1C	4297071	NNAZDAUENBDMEQ-UHFFFAOYSA-N	348.428	1.669	0	30	EDAC	
COC(CNS(=O)(=O)c1ccc(Br)s1)OC	15041928	KYXDINQHNWUMGY-UHFFFAOYSA-N	330.225	1.408	0	30	EDAC	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C1	20223713	IDKAMJRCTYAPKU-CYBMUJFWSA-N	325.434	1.339	0	30	EDAC	
Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H](O)C=C[C@H]3OC(C)(C)O[C@H]32)cc1	2265351916	NFPITYLDENJSMK-GBJTYRQASA-N	339.413	1.093	0	30	EDAC	
COC(CNS(=O)(=O)c1cscc1Br)OC	15041931	PZPJOCZMMUOPPO-UHFFFAOYSA-N	330.225	1.408	0	30	EDAC	
COc1nc(N)ncc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1	33866679	NDUZIKNIMLIHOG-ZDUSSCGKSA-N	327.388	1.072	0	30	EDAC	
CC(C)(C)OC(=O)N1C[C@H](O)[C@H](NC(=O)OCc2ccccc2)C1	146749610	QBBSDMSNGMRKCQ-KGLIPLIRSA-N	336.388	1.893	0	30	EDAC	
NS(=O)(=O)c1ccc(N2C(=O)C[C@@H](c3ccccc3)C2=O)cc1F	215262950	CBLWJWRFAIOVJE-LBPRGKRZSA-N	348.355	1.520	0	30	EDAC	
CN(C)S(=O)(=O)c1cc2c(c(Cl)c1Cl)O[C@@H](C(=O)O)C2	5689207	ZTFUDCAAHOVUPH-ZCFIWIBFSA-N	340.184	1.632	0	30	EDAC	
CC(=O)OCCCCOCCOCCOCCCCOC(C)=O	38647474	ATHFLNGYVMMERW-UHFFFAOYSA-N	334.409	1.723	0	30	EDAC	
Nc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1S(=O)(=O)O	5161711	ZWJLWODBEQGSBP-UHFFFAOYSA-N	336.160	1.751	0	30	EDAC	
CCCCNc1ccc(C(=O)OC[C@H](O)CN2CCOCC2)cc1	31283335	CYKODKFTSRUYPL-QGZVFWFLSA-N	336.432	1.749	0	30	EDAC	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCCO	6691912	NUCYJOAYBYFSDA-YDHLFZDLSA-N	343.493	1.381	0	30	EDAC	in-vitro
CC(C)(C)OC(=O)N[C@@H](CNc1ccccc1[N+](=O)[O-])C(=O)O	34571810	YKEQILJFMVLPPY-JTQLQIEISA-N	325.321	1.985	0	30	EDAC	
NCCNC(=O)[C@H]1CCCN(C(=O)C[C@@H]2CCc3ccccc32)C1	646667119	KSRVMWKXDCTBJT-HOTGVXAUSA-N	329.444	1.420	0	30	EDAC	
CCCS(=O)(=O)c1cnc([C@H]2COc3ccccc3O2)nc1N	171041	QOSVUAKVRYRTKA-GFCCVEGCSA-N	335.385	1.755	0	30	EDAC	
S=C(NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2)N[C@@H]1C[C@H]2CC[C@H]1C2	102933042	NMEJFMNHQTZJIT-SNIKSBKOSA-N	336.530	1.983	0	30	EDAC	
OC[C@@H](O)CNCc1ccc(Br)c(Br)c1	216615637	FDSTZHKISOIWKC-QMMMGPOBSA-N	339.027	1.654	0	30	EDAC	
CCOC(CCCOCCOCCOCCOCCN)OCC	12370879	AYHQILIYRINGPZ-UHFFFAOYSA-N	337.457	1.191	0	30	EDAC	
NS(=O)(=O)c1cccc(NC(=O)[C@H]2COc3ccccc3O2)c1	4325277	TUARJKVBCMAMMP-CQSZACIVSA-N	334.353	1.113	0	30	EDAC	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O	39378269	ZAYLBTMHXGIDSF-SMDDNHRTSA-N	348.399	1.938	0	30	EDAC	
CN(CCOc1ccc(S(N)(=O)=O)cc1F)C(=O)OC(C)(C)C	299805254	GDCVMUZDCLSTHC-UHFFFAOYSA-N	348.396	1.719	0	30	EDAC	
N=c1c2cnc(N3CCCC3)nc2[nH]c(=O)n1-c1ccc(Cl)cc1	100223483	AYTNFPQCDRCSKK-UHFFFAOYSA-N	342.790	1.842	0	30	EDAC	
CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O	1857523739	QZZCUOVXHPAQRQ-UHFFFAOYSA-N	325.368	1.148	0	30	EDAC	
N=c1nc(O)c2c([nH]1)NC(=O)C[C@H]2c1cccc(OC(F)(F)F)c1	2265385364	OFAJQDZKLHAKGN-QMMMGPOBSA-N	340.261	1.967	0	30	EDAC	
NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1	5933517	RHUWQQVQZFRKRU-UHFFFAOYSA-N	339.804	1.698	0	30	EDAC	
CC(C)(C)OC(=O)N1CCC(O[C@H]2CNC[C@H](C(=O)O)C2)CC1	1565504806	LVSJBXASYHBYBE-DGCLKSJQSA-N	328.409	1.465	0	30	EDAC	
CCN(CC)C(=O)CSc1nnc2nnc3cc(OC)ccc3n12	133812	RGDKFBLYKSAUDM-UHFFFAOYSA-N	346.416	1.642	0	30	EDAC	
COC(=O)Cc1c(C)ncnc1OCC(=O)Nc1ccc(F)cc1	154747	NNCXUSNSHLUTFJ-UHFFFAOYSA-N	333.319	1.657	0	30	EDAC	
Cc1nc(S(=O)(=O)NCc2cc(F)cc3c2OCOC3)cn1C	146973	RJIHUKGPYXGSFM-UHFFFAOYSA-N	341.364	1.213	0	30	EDAC	
NC(=O)c1c[nH]c2nccc-2c1N[C@H]1[C@H]2CC3C[C@H]1C[C@](O)(C3)C2	2265239472	DREIJXJRTLTGJC-KBIMEYDFSA-N	326.400	1.965	0	30	EDAC	
CCOC(=O)[C@H](C(=O)C(F)(F)F)[C@H](NC(N)=S)c1ccco1	13464149	RPMNTZWNIIXROH-JGVFFNPUSA-N	338.307	1.465	0	30	EDAC	
O=C(O)C(=O)NNc1ccc(CCS(=O)(=O)c2ccccc2)cc1	35274736	UBINDEDJQLOQFQ-UHFFFAOYSA-N	348.380	1.231	0	30	EDAC	
O=C(c1cccc2nsnc12)N1CCN(c2ncccn2)CC1	12366641	VFNPTKDUQCNEKJ-UHFFFAOYSA-N	326.385	1.444	0	30	EDAC	
CS(=O)(=O)CCCn1cc(Cl)c(I)n1	86788399	JJRNVBDGBIGXRE-UHFFFAOYSA-N	348.593	1.576	0	30	EDAC	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1	150335	GBMCQAFUZADKNA-UHFFFAOYSA-N	342.417	1.312	0	30	EDAC	
COc1ccc(Cn2c(=O)cc(N)n(-c3ccccc3C)c2=O)cc1	171197	JELVOEMFBOUBJO-UHFFFAOYSA-N	337.379	1.947	0	30	EDAC	
O=C(CSc1n[nH]c(=O)n1-c1cccnc1)Nc1ccccc1	15923280	WWTWWOAKOAWSPO-UHFFFAOYSA-N	327.369	1.686	0	30	EDAC	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1coc2ccccc2c1=O	75229	QXMMJHRFDSEGBP-AWEZNQCLSA-N	328.324	1.984	0	30	EDAC	
CC(C)(C)OC(=O)N[C@H](C[C@@H]1CC(Br)=NO1)C(=O)O	140855895	FAWYTSTYZAEHPI-RNFRBKRXSA-N	337.170	1.852	0	30	EDAC	
O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1	4390	ISSKMEQROMFEHL-UHFFFAOYSA-N	341.410	1.733	0	30	EDAC	in-man
CCOC(=O)[C@](O)(NC(=O)c1ccccc1Cl)C(F)(F)F	4343704	GPBPCWCOCPCCHC-LLVKDONJSA-N	325.670	1.884	0	30	EDAC	
C=CC[C@]1(C(=O)NC(=O)Nc2ccc(C(=O)O)cc2)C[C@@H](C)OC1=O	2006786	PFNFSHYWOXSVHR-BMLIUANNSA-N	346.339	1.931	0	30	EDAC	
O=S(=O)(CCS(=O)(=O)c1ccccn1)c1ccc(Cl)cc1	165215	JQGVZTCZFHRVJK-UHFFFAOYSA-N	345.829	1.983	0	30	EDAC	
O=S(=O)(NC[C@@H]1COc2ccccc2O1)c1ccc2c(c1)CCO2	4334821	VBMAQMDKERJINT-CYBMUJFWSA-N	347.392	1.740	0	30	EDAC	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(N=O)CC3)cc21	39599640	VQHCDBIVTDIKDV-UHFFFAOYSA-N	348.334	1.662	0	30	EDAC	
CC(=O)Nc1cccc(OCCCN2CCS(=O)(=O)CC2)c1	20432019	QGLDIVMOMVDWDA-UHFFFAOYSA-N	326.418	1.144	0	30	EDAC	
CC(C)(C)OC(=O)NC1CCN(C(=O)CSCC(=O)O)CC1	70103	AIKUFCGKLRJWCS-UHFFFAOYSA-N	332.422	1.320	0	30	EDAC	
O=C(O)C(=O)Nc1cnn(-c2ccccc2)c(=O)c1Br	33902749	XRGQIRXQFSJBKJ-UHFFFAOYSA-N	338.117	1.018	0	30	EDAC	in-vitro
O=C(O)[C@@H](CO)NC(=O)N(Cc1ccccc1)Cc1ccccc1	306411027	TZVMPRYEKWVAII-MRXNPFEDSA-N	328.368	1.844	0	30	EDAC	
CCOC(OCC)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O	381301186	DUSDKSHVYNXFQF-NSHDSACASA-N	329.393	1.781	0	30	EDAC	
O=C(NCCOCCN1C(=O)C=CC1=O)O[C@@H]1CC/C=C/CCC1	2265352370	WOQYBKNBORXDQW-VSZDKKFSSA-N	336.388	1.543	0	30	EDAC	
Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc1	2585956	ATXDONQDDITMNX-HNNXBMFYSA-N	335.381	1.717	0	30	EDAC	
CCOC(OCC)[C@H](O)CC(=O)CP(=O)(OCC)OCC	96341841	MLYOGOHTSZHGEQ-GFCCVEGCSA-N	326.326	1.972	0	30	EDAC	
COC(=O)c1cc(Br)cc(S(N)(=O)=O)c1Cl	82432368	QEKZGDUTJPSIBJ-UHFFFAOYSA-N	328.571	1.537	0	30	EDAC	in-vitro
CC[C@H](C)[C@@H](C)OCCCN(CP(=O)(O)O)CP(=O)(O)O	38605173	UYJFCOSJTVBBLG-WDEREUQCSA-N	347.285	1.400	0	30	EDAC	
COc1ccc(S(=O)(=O)CCN2CCCCC2)c(OC)c1OC	33639321	YWRSIBHGMIKOQM-UHFFFAOYSA-N	343.445	1.972	0	30	EDAC	
CCOC(=O)C(=CNc1ccc(N2CCOCC2)cc1)C(=O)OCC	100254900	XEIMPUVINAQKCF-UHFFFAOYSA-N	348.399	1.945	0	30	EDAC	
C/C=C1\C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23	95911211	BTHCJHQOYFUIMG-ZLHBEIPQSA-N	337.416	1.273	0	30	EDAC	
O=S(=O)(CCN1CCOCC1)c1ccc(OC(F)(F)F)cc1	20442960	ALOXQOJQHWMZBV-UHFFFAOYSA-N	339.335	1.691	0	30	EDAC	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)[C@@H](OC)[C@@H]1CCCN1	214748403	AHKNMEGHOFEBAR-QSPRXWTASA-N	348.443	1.290	0	30	EDAC	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C(C)=O)CC[C@]314	142660056	CVNLBNUJPHXXDX-ATNYCFDYSA-N	327.380	1.850	0	30	EDAC	
O=C(O)CCCCCOc1cccc2oc(=O)c(-c3nnn[nH]3)cc12	3623531	BBVFZIRSDSZYND-UHFFFAOYSA-N	344.327	1.997	0	30	EDAC	
C[C@@H](NC1=NC(=O)C(=Cc2ccccc2-n2cccn2)S1)C(=O)O	1390525	IAKMWWMHZXECRI-SNVBAGLBSA-N	342.380	1.905	0	30	EDAC	
Nc1cc(Nc2nc(F)nc(F)c2Cl)ccc1S(=O)(=O)O	33506054	QALUXLMZFUOZTH-UHFFFAOYSA-N	336.707	1.981	0	30	EDAC	
COc1ccc(CS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1N	95935196	GKNBHMWEFYEYIS-UHFFFAOYSA-N	337.353	1.655	0	30	EDAC	
C[Si](C)(C)CCS(=O)(=O)NS(=O)(=O)CC[Si](C)(C)C	196055886	HXORNOSAFNQXMS-UHFFFAOYSA-N	345.635	1.912	0	30	EDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(C(=O)NCc2ccco2)cc1	200323004	TZXVRGFCJAWYMV-UHFFFAOYSA-N	345.204	1.463	0	30	EDAC	
CC(=O)Nc1cccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1	526701833	BGRYZCOKOZRPJT-UHFFFAOYSA-N	349.774	1.301	0	30	EDAC