smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	252463623	JQXXHWHPUNPDRT-QDPUZLTPSA-N	822.953	4.335	30	30	KIEC	
N/C(CCN(Cc1ccco1)S(=O)(=O)c1cccc2nsnc12)=N\OC(=O)Nc1ccc(OC(F)(F)F)cc1	8648561	WOKZLAPBPBUHJU-UHFFFAOYSA-N	584.558	4.285	30	30	KIEC	
CO[C@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O	2265358128	SCGFWNINBXENQT-IBYMUGLWSA-N	804.982	4.045	30	30	KIEC	
CC(=O)OCOC(=O)c1ccc2c(c1)[C@@]1(OC2=O)c2ccc(OCOC(C)=O)cc2Oc2cc(B3OC(C)(C)C(C)(C)O3)ccc21	198034621	DYRAQRKTJXRJKN-XIFFEERXSA-N	630.411	4.131	30	30	KIEC	
CN(CCCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111413187	PNBLAQHWLKUKEU-UHFFFAOYSA-N	535.269	4.352	30	30	KIEC	
C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34O[C@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2	255268142	SSXCVTWCXHGTLK-VFZTWJSWSA-N	774.904	4.327	30	30	KIEC	
COc1cc(C(=O)N2CC[C@](CCOS(C)(=O)=O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC	59313528	XAQGIKARGNJNSK-HSZRJFAPSA-N	532.442	4.169	30	30	KIEC	
CC(=O)OCC(=O)[C@@]1(Br)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Br)[C@@H](O)C[C@@]21C	256947953	ONLDLCRQNRBPRP-WJSUBCRMSA-N	558.307	4.295	30	30	KIEC	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@@H]3C(C(=O)CC/C=C/C)=C(O)C(C)=C(O)[C@]3(C)O[C@]2(O)[C@](C)(O)C1	263589086	DFLJUGBQFJTRDZ-OPWILPLKSA-N	500.588	4.338	30	30	KIEC	
O=S(=O)(O)c1ccccc1CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111493698	YHKMNNCWYKKKLZ-UHFFFAOYSA-N	569.317	4.049	30	30	KIEC	
Cc1ccc2c(c1)SC(=C1C=CC(=NN=C3c4nc5cccc(S(=O)(=O)OCc6ncc(C)[nH]6)c5c(=O)n4N[C@@H]3C)C=C1)N2	585139014	WJUUEOZPWHADFY-GOSISDBHSA-N	626.724	4.288	30	30	KIEC	
C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C	17434119	SKJSIVQEPKBFTJ-HUWILPJBSA-N	504.620	4.452	30	30	KIEC	in-vitro
C[C@H](O[C@@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	97974739	BARDROPHSZEBKC-KNMUDHKVSA-N	614.411	4.366	30	30	KIEC	in-vitro
N#Cc1ccnc(N2C(=O)CC[C@@H]2C(=O)N(c2cncc(F)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1	224047241	WIJZXSAJMHAVGX-RCZVLFRGSA-N	582.970	4.325	30	30	KIEC	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2CCCCC2)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1	255976820	HNDXPZPJZGTJLJ-PFBCTNDUSA-N	734.032	4.183	30	30	KIEC	biogenic
CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O	253476217	HRSFCYYMBMDMOU-RSKCBZPFSA-N	794.976	4.021	30	30	KIEC	
CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2	2242135307	PFJUVRHOCVBUFO-VXKWHMMOSA-N	532.092	4.011	30	30	KIEC	
COc1ccc(C(OC[C@H]2O[C@@H](n3ncc4c(O)nc(/N=C/N(C)C)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	299803383	MWLQHIMCIGNWCE-XNDBAUOJSA-N	624.698	4.428	30	30	KIEC	
CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C(C)[C@]34C[C@]3(OC(C)=C(C)C3=O)C(=O)O4)[C@@]21C	585136031	SAYCZGIAVNNJNU-AKNVYCFDSA-N	514.615	4.350	30	30	KIEC	in-vitro
CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(OCC(F)(F)F)c(C#N)c2OCC(F)(F)F)cc1	1040844	JNNVQXMUCLAVGI-UHFFFAOYSA-N	511.400	4.200	30	30	KIEC	
O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@H]1C=NNc1ncc(C(F)(F)F)cc1Cl	254700998	NLKRJZJBGDXLTD-JTQLQIEISA-N	572.253	4.025	30	30	KIEC	
CN1C[C@H](OCCOCCOCCOCCO)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2	1857524156	YWJHMWJHKMFQGA-DHWXLLNHSA-N	789.975	4.042	30	30	KIEC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@]21C	118939366	BAOPJFFGWAXPHH-ROZYOPKOSA-N	574.736	4.400	30	30	KIEC	
CO[C@@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O	585138843	WWUVMHRJRCRFSL-WBTMORGNSA-N	636.786	4.262	30	30	KIEC	
CCOc1ccc(/N=C2\SCC(=O)N2NC(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1	95852164	KTSZRGUEXDEPDL-HYOGKJQXSA-N	564.620	4.271	30	30	KIEC	
CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@@H](CC[C@@]13CO3)C2(C)C	195423680	SDGDWRYYHQOQOJ-XIRHOUQESA-N	552.664	4.381	30	30	KIEC	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@@H]3C(C(=O)CC/C=C/C)=C(O)C(C)=C(O)[C@]3(C)O[C@@]2(O)[C@@](C)(O)C1	263589085	DFLJUGBQFJTRDZ-GLEHZCBFSA-N	500.588	4.338	30	30	KIEC	
COc1cc(C(=O)N2CC[C@@](CCOS(C)(=O)=O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC	59313527	XAQGIKARGNJNSK-QHCPKHFHSA-N	532.442	4.169	30	30	KIEC	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12	885041662	BMEDTTDNSALUFC-OXMKHARGSA-N	984.195	4.188	30	30	KIEC	
CC[C@H](C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O	253476219	HRSFCYYMBMDMOU-ZPEZVZPJSA-N	794.976	4.021	30	30	KIEC	
C[N+](CCO)(CCO)C[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111899710	KAJPAWWSWUSXLX-MRVPVSSYSA-N	596.298	4.178	30	30	KIEC	
CCCCC(=O)OCC(=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	33986254	JFOVIARCZOJXST-RNQPEKDKSA-N	518.622	4.160	30	30	KIEC	
Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1	1491002	BTOMIMSUTLPSHA-UHFFFAOYSA-N	518.378	4.069	30	30	KIEC	investigational
CC1(C)CC(=O)C(=CCN[C@@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C(=O)C1	2265364145	IUDYSDSUBVYWST-VWLOTQADSA-N	518.610	4.233	30	30	KIEC	
C[C@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	60392786	BARDROPHSZEBKC-OCCQLPPTSA-N	614.411	4.366	30	30	KIEC	in-vitro
O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCOCCNC(=O)O[C@H]1CC/C=C/CCC1	2265352324	GZNAXPGUTNXOKW-ZRYYHZBOSA-N	543.664	4.461	30	30	KIEC	
CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@H](CC[C@]13CO3)C2(C)C	109387741	SDGDWRYYHQOQOJ-HERQUETKSA-N	552.664	4.381	30	30	KIEC	
N#C/C(=N\OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1	8637174	CDFGIVNKGDZOSX-AFUMVMLFSA-N	520.816	4.394	30	30	KIEC	
CCN(CCOP(=O)(O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100325379	FANHPMCIAHYLOD-UHFFFAOYSA-N	601.221	4.079	30	30	KIEC	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	72283612	ATYCGJJMRABBKG-ATPOPXNDSA-N	509.688	4.055	30	30	KIEC	
CCCCCCCC[C@@H](CCC)CCOC(=O)/C=C\C(=O)O[SnH](OC(=O)/C=C\C(=O)OCC)OC(=O)/C=C\C(=O)OCC	263584105	KAWXOIMQAOBNQF-URTBEWOXSA-K	717.397	4.228	30	30	KIEC	
CCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	263584459	UCYWDRBNMNJNSW-JQPIIJRMSA-N	543.698	4.360	30	30	KIEC	
C=C(C)C(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100378297	MVZJFKDUUZOQFM-UHFFFAOYSA-N	525.283	4.064	30	30	KIEC	
COC(=O)CCN(CCC(=O)OC)c1ccc(/N=N/c2c(C#N)cc(Br)cc2C#N)c(O)c1	263584513	VHVCLLGXFQGZJR-CYYJNZCTSA-N	514.336	4.246	30	30	KIEC	
C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2	43128334	OAKGNIRUXAZDQF-TXHRRWQRSA-N	587.714	4.156	30	30	KIEC	investigational
Cc1ccc2c(c1)SC(=C1C=CC(=NN=C3c4nc5cccc(S(=O)(=O)OCc6ncc(C)[nH]6)c5c(=O)n4N[C@H]3C)C=C1)N2	585139016	WJUUEOZPWHADFY-SFHVURJKSA-N	626.724	4.288	30	30	KIEC	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2CCCCC2)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CN1CCCCC1	255976821	HNDXPZPJZGTJLJ-SKNLHXTHSA-N	734.032	4.183	30	30	KIEC	biogenic
C[C@H](O[C@@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	60392787	BARDROPHSZEBKC-OUWQEXSBSA-N	614.411	4.366	30	30	KIEC	in-vitro
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)CCCC1	2265385473	VTDXVFMLLBDIRR-CQHXYWJFSA-N	529.786	4.408	30	30	KIEC	
CC(C)(C)c1nc(=C2C=CC(=NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)c2n1C=CNC=2N	725343752	VBZWWKPJOIAYIJ-UHFFFAOYSA-N	518.543	4.045	30	30	KIEC	
C[C@H](CNC(=O)c1ccccc1)C(=O)OCC(=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	4214527	GUYPYYARYIIWJZ-VTVDSWFKSA-N	623.718	4.036	30	30	KIEC	biogenic,in-man
CCCCC(=O)OCC(=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	31284427	JFOVIARCZOJXST-GIHRJZAFSA-N	518.622	4.160	30	30	KIEC	
CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111406923	RFJQYRXZGNILIY-UHFFFAOYSA-N	534.285	4.189	30	30	KIEC	
CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C	257539255	SDGDWRYYHQOQOJ-MIVBXZNESA-N	552.664	4.381	30	30	KIEC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	147005860	OPQNCARIZFLNLF-XPCOOTQBSA-N	635.154	4.324	30	30	KIEC	
CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(=O)n2-c2cccc(C(F)(F)F)c2)nc1C(F)(F)F	36047416	BAPROMOWBSFTGR-UHFFFAOYSA-N	503.384	4.193	30	30	KIEC	
N#Cc1ccnc(N2C(=O)CC[C@@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1	224047190	WIJZXSAJMHAVGX-RDGATRHJSA-N	582.970	4.325	30	30	KIEC	
CN1C[C@H](OCCOCCOCCOCCN)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2	1857524095	BESPBPQQMBNUCA-DHWXLLNHSA-N	788.991	4.008	30	30	KIEC	
N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c1OCC(F)(F)F	2153433	KSZDMQLQOXJBCG-UHFFFAOYSA-N	500.329	4.116	30	30	KIEC	
C=CC[C@@H]1CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)C[C@]1(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	1690110362	GRCDGHRLSBGEGO-OKWBYJIHSA-N	565.667	4.343	30	30	KIEC	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](N(C)C)[C@H]2O)[C@@H](CCOS(=O)(=O)c2ccccc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1COS(=O)(=O)c1ccccc1	1774020883	PSYNVYBJZGDTBO-ARWYPGMKSA-N	880.088	4.022	30	30	KIEC	
CC[C@H](C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@@]32CC[C@H]3C[C@@H](O[C@@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12	253476216	HRSFCYYMBMDMOU-IVZQSDLUSA-N	794.976	4.021	30	30	KIEC	
COc1nc(-c2cc(C)c(=N[C@@H](C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]n2)ccc1-n1cnc(C)c1	1857792983	SBAHLMDMFVYBNA-FQEVSTJZSA-N	526.450	4.244	30	30	KIEC	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCOS(=O)(=O)c2ccccc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1COS(=O)(=O)c1ccccc1	1774020884	PSYNVYBJZGDTBO-GANUJXHDSA-N	880.088	4.022	30	30	KIEC	
CC[C@@H](C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@@]32CC[C@H]3C[C@@H](O[C@@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12	253476218	HRSFCYYMBMDMOU-SQZPUSRRSA-N	794.976	4.021	30	30	KIEC	
C=C[Sn](C=C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F	195771183	AJICOJCRYZXBEL-UHFFFAOYSA-N	506.915	4.091	30	30	KIEC	
C/C(=C/C(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	605705374	QECQJYAIIIIKJB-FMHGLVIXSA-N	514.659	4.052	30	30	KIEC	
CCCN1CCC2(CC1)N=C1C(=C3NC(=O)/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c1c5C4=O)C3=O)N2	575231685	OBIPQGBPCGPTRM-MGYBHRCZSA-N	832.992	4.370	30	30	KIEC	
COc1cc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCO)CCC#N	100057196	MJEWVKATPDZNHU-OCOZRVBESA-N	550.326	4.360	30	30	KIEC	
C[N+](CCO)(CCO)C[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111899713	KAJPAWWSWUSXLX-QMMMGPOBSA-N	596.298	4.178	30	30	KIEC	
CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	141968984	GWYDYLUBKYFIHN-UHFFFAOYSA-N	557.222	4.207	30	30	KIEC	
COc1cc([C@H](C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	606235262	OWJGBQJIEISILN-XIFFEERXSA-N	945.976	4.066	30	30	KIEC	
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	150388634	WMPGRAUYWYBJKX-UHFFFAOYSA-N	714.975	4.099	30	30	KIEC	
O=C(COc1ccc(C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1)ON1C(=O)CCC1=O	2265347460	UPQMJEQUFTYOGC-VKAVYKQESA-N	521.310	4.375	30	30	KIEC	
O=C1C(c2sc(N3CCOCC3)nc2-c2ccccc2)=C(O)/C1=C1\SC(=[N+]2CCOCC2)N=C1c1ccccc1	100048254	ZBRIVTREYXMTQD-UHFFFAOYSA-O	571.704	4.387	30	30	KIEC	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	253981642	JQXXHWHPUNPDRT-GHGVGPBWSA-N	822.953	4.335	30	30	KIEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCO)CCN(CCO)CCO	141709681	XJSIQJZKJMJHDU-KTKRTIGZSA-N	500.765	4.148	30	30	KIEC	
CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@]13CO3)C2(C)C	100162759	SDGDWRYYHQOQOJ-QZVJJNCDSA-N	552.664	4.381	30	30	KIEC	biogenic,in-vitro
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N\C(=O)OCC)cc1)n2C)c1ccccn1	204989880	NROPEVJSKVOJOL-UHFFFAOYSA-N	571.638	4.042	30	30	KIEC	in-vitro
COc1ccc(C=NNc2nc3cccnc3n(CCNc3ncc(C(F)(F)F)cc3Cl)c2=O)cc1	254903570	IVAKFUZBHXDXKA-UHFFFAOYSA-N	517.899	4.425	30	30	KIEC	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1\[nH]/c(=C(\C#N)C(=O)Nc2ccc(Cl)cc2)c2ccccc12	44710222	OOQHVIOIXRDFRK-MBALSZOMSA-N	500.345	4.101	30	30	KIEC	
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1	504522876	LILGMDXLRPEBNH-LVXARBLLSA-N	536.375	4.399	30	30	KIEC	
C=CCSc1nc(N)c(C(c2ccc(Cl)cc2Cl)c2c(N)nc(SCC=C)[nH]c2=O)c(=O)[nH]1	95725761	KGHGRBURRGGVNB-UHFFFAOYSA-N	523.471	4.061	30	30	KIEC	
CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCO	100121489	HCRRJBOLZKELGS-UHFFFAOYSA-N	616.833	4.484	30	30	KIEC	
COC(=O)C[C@@H]1[C@@]2(C)C(=O)C=C[C@@](C)(OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@H]2O[C@@H]3C[C@@H](c4ccoc4)C(C)=C3[C@@]12C	108704450	VSNNVVACPQEARN-DLLMLBMMSA-N	540.609	4.065	30	30	KIEC	
CCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1	100299665	IZCAZGDGLZWLNZ-UHFFFAOYSA-N	514.700	4.060	30	30	KIEC	
Nc1ccc(/C=C/c2ccc([N+](=O)N=C3C=CC(=N[N]c4ccc(S(=O)(=O)O)cc4)c4ccccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	604970492	XXRMJOLRRRCMDD-AATRIKPKSA-O	709.740	4.204	30	30	KIEC	
Cc1ccc(C[C@H](CN/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C	13523866	BYFLNNAMRBCAOL-JOCHJYFZSA-N	519.733	4.499	30	30	KIEC	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1	255976822	HNDXPZPJZGTJLJ-UNOGVBLASA-N	734.032	4.183	30	30	KIEC	biogenic
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(/C=C/[C@@H]2C(=O)[C@]3(CS(=O)(=O)O)CC[C@H]2C3(C)C)cc1	2265339937	IYNJWELIJKCWCX-HHEXSBIFSA-N	576.733	4.486	30	30	KIEC	
COc1ccc(C(OC[C@H]2O[C@@H](c3cnc(/N=C/N(C)C)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	101151097	UYOFMUNLVDBCJK-XNDBAUOJSA-N	584.673	4.208	30	30	KIEC	
C/C=C/[C@H]1O[C@]2(C(=O)COC(=O)c3cccnc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1[C@@H](O)C[C@]23C	72266877	NAXHODQTSUXYNT-LGDWFOSRSA-N	535.637	4.121	30	30	KIEC	in-man
C[C@@H](CNC(=O)c1ccccc1)C(=O)OCC(=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	72266828	GUYPYYARYIIWJZ-DYWPJHBNSA-N	623.718	4.036	30	30	KIEC	in-man
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)COC(=O)C[C@](O)(CC(=O)O)C(=O)O	111912291	AYWFRASSBQKOLK-BCRJUTSMSA-N	530.655	4.152	30	30	KIEC	
C=CCOC(=O)/N=C(/N=C(\O)OCC=C)NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	97943333	RSPFZCDVPTYBLY-XMMPIXPASA-N	564.595	4.143	30	30	KIEC	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOS(=O)(=O)c2ccccc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1COS(=O)(=O)c1ccccc1	1774020886	PSYNVYBJZGDTBO-XMSAHRTBSA-N	880.088	4.022	30	30	KIEC	
C#CCN(Cc1cc2c(=O)n(C)c(COC(C)=O)nc2cc1Cl)c1ccc(C(=O)OC(C)(C)C)cc1	38281736	OQGQBNQJMQSAFM-UHFFFAOYSA-N	509.990	4.245	30	30	KIEC	
COc1ccc(-c2c(C#N)sc(C(=O)NC3(O)C(=O)c4ccccc4C3=O)c2-c2ccc(OC)cc2)cc1	95739727	UABZYJKOTRXYAV-UHFFFAOYSA-N	524.554	4.469	30	30	KIEC	
CCCCCCCCCCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	100166867	VQANZNCUHNPTGV-TWHDSSIESA-N	554.681	4.193	30	30	KIEC	
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1C(F)(F)F	20230299	YZAKSWGYTWCCKZ-UHFFFAOYSA-N	500.399	4.130	30	30	KIEC	
CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111406940	IOQHTIQMCISFKB-UHFFFAOYSA-N	535.225	4.054	30	30	KIEC	
CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCO	100121891	HPBDNFXBBNDIIU-UHFFFAOYSA-N	528.727	4.450	30	30	KIEC	
COc1ccc(C(OC[C@@H]2C[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1	101151032	MUQUFCFFDFMTKX-HNCBANLQSA-N	624.698	4.015	30	30	KIEC	
CCCC[C@H]1S/C(=N/N=C/c2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O	8387253	UQJWWUVVGBORTR-VMHRPQTGSA-N	504.590	4.091	30	30	KIEC	
CCCCCCCC[C@H](CCC)CCOC(=O)/C=C\C(=O)O[SnH](OC(=O)/C=C\C(=O)OCC)OC(=O)/C=C\C(=O)OCC	263584106	KAWXOIMQAOBNQF-XSDYISDTSA-K	717.397	4.228	30	30	KIEC	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@@H]3C(C(=O)CC/C=C/C)=C(O)C(C)=C(O)[C@]3(C)O[C@]2(O)[C@@](C)(O)C1	263589087	DFLJUGBQFJTRDZ-ZKZPWILYSA-N	500.588	4.338	30	30	KIEC	
CO[C@H]1/C=C\C=C/C=C\C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O	100303827	WWUVMHRJRCRFSL-UVDHFMOUSA-N	636.786	4.262	30	30	KIEC	in-vitro
C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CCCC1	2265385474	VTDXVFMLLBDIRR-DKSZDZIASA-N	529.786	4.408	30	30	KIEC	
C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)CCCC1	2265385475	VTDXVFMLLBDIRR-QXVSOUIWSA-N	529.786	4.408	30	30	KIEC	
Cc1ccc(S(=O)(=O)OCCOc2cccc3c2C[C@@H](N2CCC(c4ccccc4)CC2)[C@H](O)C3)cc1	299754721	LXHPEXVZKOARCJ-FQLXRVMXSA-N	521.679	4.487	30	30	KIEC	
C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111406934	QHNLSCKDDZDPTI-UHFFFAOYSA-N	549.320	4.334	30	30	KIEC	
CO[C@@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@@H](C)[C@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O	585138840	WWUVMHRJRCRFSL-FVWAGRNISA-N	636.786	4.262	30	30	KIEC	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@H]1CN1CCCCC1	255976819	HNDXPZPJZGTJLJ-LEAOCESDSA-N	734.032	4.183	30	30	KIEC	biogenic
CCOC(=O)C(C(=O)OCC)C(NC(=O)Nc1ccc(C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F	95722697	UUYUAGCSUSWQIV-UHFFFAOYSA-N	512.325	4.433	30	30	KIEC	
CC(=O)OCC(=O)[C@@]1(Br)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C	123501737	ONLDLCRQNRBPRP-RPRRAYFGSA-N	558.307	4.295	30	30	KIEC	
O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1	2265352323	GZNAXPGUTNXOKW-QYZAFVHOSA-N	543.664	4.461	30	30	KIEC	
CO[C@@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O	585138842	WWUVMHRJRCRFSL-VTQHOWCLSA-N	636.786	4.262	30	30	KIEC	
O=C(CC=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1sccc1Cl	254385019	OKAXCCGYTHAQFW-UHFFFAOYSA-N	509.337	4.393	30	30	KIEC	
C=CC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100054580	QJRQXQMZXHXNPA-UHFFFAOYSA-N	525.283	4.064	30	30	KIEC	
CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O)cc1	111901590	AJMIMOSFEVIRIA-UHFFFAOYSA-N	652.844	4.294	30	30	KIEC	
CCCC[C@@H]1S/C(=N/N=C/c2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O	8387255	UQJWWUVVGBORTR-IYHCKTHZSA-N	504.590	4.091	30	30	KIEC	
C/C(=C/C(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O	255221010	JGWQYLZHPPFHEH-LRDFBUEESA-N	512.643	4.260	30	30	KIEC	
CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@H](CC[C@]13CO3)C2(C)C	257539256	SDGDWRYYHQOQOJ-SHZOZAFZSA-N	552.664	4.381	30	30	KIEC	
CCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O	100299831	LQGIRXNHIMWFSU-UHFFFAOYSA-N	616.789	4.186	30	30	KIEC	
CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)Cc3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C\[C@@H]2[C@@H](CC[C@]13CO3)C2(C)C	257539254	SDGDWRYYHQOQOJ-FIGMOXQOSA-N	552.664	4.381	30	30	KIEC	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	106382469	YTRIMRXIMVGPAL-FTBOMTEUSA-N	624.698	4.015	30	30	KIEC	in-vitro
O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]1C=NNc1ncc(C(F)(F)F)cc1Cl	254700999	NLKRJZJBGDXLTD-SNVBAGLBSA-N	572.253	4.025	30	30	KIEC	
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	111417167	HFJHRIIHBNHCLJ-UHFFFAOYSA-N	544.748	4.216	30	30	KIEC	
C/C=C/[C@@H]1O[C@]2(C(=O)COC(=O)c3cccnc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1[C@@H](O)C[C@]23C	4213967	NAXHODQTSUXYNT-AJSFYHEOSA-N	535.637	4.121	30	30	KIEC	in-man
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CCCC1	211703193	VTDXVFMLLBDIRR-VZEONJFQSA-N	529.786	4.408	30	30	KIEC	
CON=C(C(=O)O)c1csc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)n1	254480336	YPQRIKWBZUTXMO-UHFFFAOYSA-N	521.502	4.261	30	30	KIEC	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)COC(=O)C[C@@](O)(CC(=O)O)C(=O)O	111912285	AYWFRASSBQKOLK-XHQUOVDPSA-N	530.655	4.152	30	30	KIEC	
C=CC[C@H]1CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)C[C@@]1(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	1774020908	GRCDGHRLSBGEGO-OUDJYXRWSA-N	565.667	4.343	30	30	KIEC	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](CCOS(=O)(=O)c2ccccc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1COS(=O)(=O)c1ccccc1	1774020885	PSYNVYBJZGDTBO-JJSHCDFXSA-N	880.088	4.022	30	30	KIEC	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(/C=C/[C@H]2C(=O)[C@]3(CS(=O)(=O)O)CC[C@H]2C3(C)C)cc1	2265339938	IYNJWELIJKCWCX-YEHBSUKLSA-N	576.733	4.486	30	30	KIEC	
COC(=O)c1cc(C#N)c(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])nc1C(OC)OC	2144439	WJKMWWGOVGCVJD-UHFFFAOYSA-N	502.383	4.018	30	30	KIEC	
N/C(CCN(Cc1ccco1)S(=O)(=O)c1cccc2nsnc12)=N\OC(=O)Nc1ccc(Cl)cc1	95660917	UVAURFZJNOBHDG-UHFFFAOYSA-N	535.007	4.040	30	30	KIEC	
CC(=O)OCOC(=O)c1ccc2c(c1)[C@]1(OC2=O)c2ccc(OCOC(C)=O)cc2Oc2cc(B3OC(C)(C)C(C)(C)O3)ccc21	198034615	DYRAQRKTJXRJKN-MGBGTMOVSA-N	630.411	4.131	30	30	KIEC	
O=[N+]([O-])c1ccc(N/N=C(\N=N\c2ccc(I)cc2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c([N+](=O)[O-])c1	72131448	KPGWDPJPYNAZOF-ODHVPASWSA-N	676.383	4.159	30	30	KIEC	in-vitro
COC(=O)[C@]1(NC(=O)OCc2ccccc2)CN(C(=O)[C@H](C)NC(=O)OCc2ccccc2)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1	1774020938	XBUDRRMQZZKVHB-BVLDHWHNSA-N	651.566	4.470	30	30	KIEC	
C[N+](C)(C)CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111903312	RFFQBPUGVKNUHQ-UHFFFAOYSA-N	527.367	4.131	30	30	KIEC	
COC1=CC(=N[N+](=O)c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)c(OC)c2)C=CC1=N[N]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O	604970491	YCLHOVODQYWWKE-UHFFFAOYSA-O	950.873	4.385	30	30	KIEC	
N#Cc1ccc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)nc1	953069699	UWADWLVJUKULPZ-DHLKQENFSA-N	582.970	4.325	30	30	KIEC	
CCOC(=O)N1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3CC)c2C#N)C1	8637012	MBLQNNQIESTFAR-UHFFFAOYSA-N	502.647	4.205	30	30	KIEC	
CO[C@@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O	585138841	WWUVMHRJRCRFSL-SHKCLOTBSA-N	636.786	4.262	30	30	KIEC	
CCOC(=O)c1cc(C#N)c(/N=N/c2ccc(N(CCOC(C)=O)CCOC(C)=O)cc2NC(=O)CC)cc1O	103831966	RZVOOHWHJIPSJP-NVQSTNCTSA-N	553.572	4.137	30	30	KIEC	
CCCCCCCCCCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	100166870	VQANZNCUHNPTGV-FWZZJMFBSA-N	554.681	4.193	30	30	KIEC	in-vitro
COC1=CC(=N[N]c2ccc(S(=O)(=O)O)cc2)C(C)=CC1=N[N+](=O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	606508952	BVECAHNXRFECQK-ONEGZZNKSA-O	733.715	4.054	30	30	KIEC	
COc1cc([C@@H](C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	606235261	OWJGBQJIEISILN-MGBGTMOVSA-N	945.976	4.066	30	30	KIEC