smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc2oc(=O)n(CC/C(N)=N/OC(=O)c3ccccc3)c2c1	4333538	NKTXTHFGYOGAPT-UHFFFAOYSA-N	339.351	2.422	30	30	EEEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C/c1coc2ccccc2c1=O	42784401	OSMMAHKOHYBXHB-QGMBQPNBSA-N	340.339	2.447	30	30	EEEC	
CN(C)c1ccc(/C=N/NC(=S)NC[C@@H]2CCCO2)c(Cl)c1	111649	WRXGIUBDPJXMMM-VVSAQIQQSA-N	340.880	2.383	30	30	EEEC	
CC(=O)OC(C)(C)COC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(C)=O	22064543	FFIBYMHZCNFTRU-ZROIWOOFSA-N	349.339	2.452	30	30	EEEC	in-vitro
CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@@H]1OS(C)(=O)=O	95933606	CGXCOKLWNSZOMM-QWHCGFSZSA-N	327.402	2.153	30	30	EEEC	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[n+]([O-])c2ccc(OC)cc12	256068964	GBBIANHNFAPFOH-ITHTXLDVSA-N	340.423	2.412	30	30	EEEC	in-vitro
C#CCN/C(=N/S(=O)(=O)c1ccc(C)cc1)NCc1ccccc1	33866220	BAJNBINKRWTUIC-UHFFFAOYSA-N	341.436	2.052	30	30	EEEC	
Cc1ccc2oc(=O)n(CC/C(N)=N/OC(=O)c3cccs3)c2c1	4333542	OHLWNCFOPKSQKJ-UHFFFAOYSA-N	345.380	2.484	30	30	EEEC	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@H]2[C@@]1(C)C=CC(=O)C(C)(C)[C@H]1C[C@H]3O	257397720	CNTXARLHZHVLRV-OTSDIUNVSA-N	330.424	2.051	30	30	EEEC	biogenic
CS[C@H]1CS(=O)(=O)CC1=NOC(=O)Nc1ccc(C)cc1	252608179	HHWPVVWLRXJSOL-LBPRGKRZSA-N	328.415	2.060	30	30	EEEC	
O=C(C[S@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1)NO	141442514	VKGUUSVYPXTWMA-JOCHJYFZSA-N	325.336	2.308	30	30	EEEC	
COc1cccc(O[C@@H](C)c2ccnc3nc(N=CN(C)C)nn23)c1	254814512	NMLNEGBYAUUKFJ-LBPRGKRZSA-N	340.387	2.494	30	30	EEEC	
C/C=C/C(=O)O[C@H]1C[C@@H]2O[C@@H]3C=C(C)C(=O)C[C@@]3(C)[C@@]1(C)[C@@]21CO1	14692742	LJWZOKOFCBPNAG-PLIWSEHISA-N	332.396	2.346	30	30	EEEC	
C=CCn1c(S[C@@H](C(C)=O)C(=O)OCC)nnc1-c1ccncc1	157628	IMHGXNGSEJJREG-ZDUSSCGKSA-N	346.412	2.139	30	30	EEEC	
O=C(/C=C/[C@H]1[C@H](O)C[C@@H]2OC(=O)C[C@@H]21)COc1cccc(Cl)c1	96675079	XXGFPZBCEVCZAR-UNOIKEQMSA-N	336.771	2.157	30	30	EEEC	
C[C@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C#N)cc1	156575	XKQNKHVBKYENMF-LBPRGKRZSA-N	341.392	2.484	30	30	EEEC	
O=C(C[S@@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1)NO	141442304	VKGUUSVYPXTWMA-QFIPXVFZSA-N	325.336	2.308	30	30	EEEC	
O=S(=O)(O[C@H]1CN2CCC1CC2)c1ccc(Br)cc1	4322013	UGGDLVOXHOUNSS-ZDUSSCGKSA-N	346.246	2.249	30	30	EEEC	
Cc1nn(-c2ccccc2)nc1C(=O)ONC(=O)Cc1ccccc1	150977	FIJUZGBBRHIUSY-UHFFFAOYSA-N	336.351	2.006	30	30	EEEC	
CCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)C/C2=N/O	100218218	FYQNNDNFZVJXFK-DHDCSXOGSA-N	345.442	2.479	30	30	EEEC	
C[C@@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C#N)cc1	156577	XKQNKHVBKYENMF-GFCCVEGCSA-N	341.392	2.484	30	30	EEEC	
CC1(C)OB(c2ccc(C(=O)NCc3ccccn3)cc2)OC1(C)C	196315741	JWYOIGKFLSJEOU-UHFFFAOYSA-N	338.216	2.311	30	30	EEEC	
CC(=O)/C(=C\Nc1ncccn1)S(=O)(=O)c1ccc(Cl)cc1	100219158	BNBWBMJLLNDWFK-UKTHLTGXSA-N	337.788	2.446	30	30	EEEC	
C[C@H]1CCC[C@@H](C)N1C[C@@H](O)CO/N=C/c1ccc([N+](=O)[O-])o1	238791005	ZWYRRICTZOUHEE-NNGURZBYSA-N	325.365	2.162	30	30	EEEC	
C=CC[C@@]1(C(=O)NC(=O)Nc2ccc(N(C)C)cc2)C[C@@H](C)OC1=O	1996346	UOHMNMUUQPDKQL-XIKOKIGWSA-N	345.399	2.299	30	30	EEEC	
COc1ccc(CCNS(=O)(=O)c2ccc(C#N)cc2)cc1OC	87370	MEOZZAGEMRPOEM-UHFFFAOYSA-N	346.408	2.096	30	30	EEEC	
C[C@@H](Cc1cnccc1NC(=O)OC(C)(C)C)OS(C)(=O)=O	34494679	UCXDUHVRUDYMTP-JTQLQIEISA-N	330.406	2.336	30	30	EEEC	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	253596477	RSQSQJNRHICNNH-NLSDAZQSSA-N	332.396	2.136	30	30	EEEC	
CC1(C)OB(c2ccc(C(=O)NCc3ccncc3)cc2)OC1(C)C	196315763	DDBHWKCYJNXKNG-UHFFFAOYSA-N	338.216	2.311	30	30	EEEC	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O	5761057	QRONLDFFPZYHDZ-HOTGVXAUSA-N	332.400	2.127	30	30	EEEC	
C[C@H](Cc1cnccc1NC(=O)OC(C)(C)C)OS(C)(=O)=O	34494680	UCXDUHVRUDYMTP-SNVBAGLBSA-N	330.406	2.336	30	30	EEEC	
CON/C=N/C(=O)N1OC[C@H]2COc3ccc4ccccc4c3[C@H]21	33706397	MDSUSHUVDGYWPQ-WBMJQRKESA-N	327.340	2.436	30	30	EEEC	
C=CC(C)(C)[C@]1(C)OC=C[C@]1(C)CC(=O)[C@H](O)[C@@H](OC)[C@H](C)O	14850610	BSIAHHIPMGVHJM-AHMROAQXSA-N	326.433	2.223	30	30	EEEC	biogenic
C=C[C@@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	3869270	BSRUJCFCZKMFMB-YGHPHNMRSA-N	340.423	2.288	30	30	EEEC	biogenic,in-vitro
C=C(C)C(=O)OCCCOCCCOCCCOC(=O)C(=C)C	5158189	QLSAVDKHKYMDCJ-UHFFFAOYSA-N	328.405	2.429	30	30	EEEC	
C=CCn1c(S[C@H](C(C)=O)C(=O)OCC)nnc1-c1ccncc1	157626	IMHGXNGSEJJREG-CYBMUJFWSA-N	346.412	2.139	30	30	EEEC	
CCOC(=O)COc1c(C=NO)cc(Br)cc1OC	254627241	QTZAZMYKYTXPDR-UHFFFAOYSA-N	332.150	2.208	30	30	EEEC	
N/C(=N\OC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cnccn1	4351288	IKEHHWPWWIWUDL-UHFFFAOYSA-N	341.249	2.244	30	30	EEEC	
C=C(C)C(=O)O[C@@H]1CC2=C[C@@H](CC(C)=C[C@H]3OC(=O)C(=C)[C@@H]31)OC2=O	263636955	JMUOPRSXUVOHFE-FPCVCCKLSA-N	344.363	2.164	30	30	EEEC	biogenic
C#CCOC(=O)Nc1cnc(N2CCOCC2)c(C(F)(F)F)c1	20458690	LLIUCUDKNOKOMA-UHFFFAOYSA-N	329.278	2.119	30	30	EEEC	
COC(=O)CC(=O)C(=NNc1ccc(Cl)cc1Cl)C(=O)OC	2265279237	RTFAKFVIKVEDSN-UHFFFAOYSA-N	347.154	2.067	30	30	EEEC	
N/C(=N/OC(=O)c1ccccc1Cl)c1ncc([N+](=O)[O-])s1	13658511	UKCYXJSMXMIPPN-UHFFFAOYSA-N	326.721	2.182	30	30	EEEC	
CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(C#CCO)cc1	888107234	GDIRHDHYJFVVMU-UHFFFAOYSA-N	332.400	2.274	30	30	EEEC	
COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2OS(C)(=O)=O)cc1	4321770	JGYPACBWHLPULQ-DLBZAZTESA-N	348.376	2.356	30	30	EEEC	
C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@@]1(C)C=CC(=O)C(C)(C)[C@H]1C[C@H]3O	257397723	CNTXARLHZHVLRV-YSUNIYGHSA-N	330.424	2.051	30	30	EEEC	biogenic
Cc1cc(N/C=C2\C(=O)c3ccccc3N(C)S2(=O)=O)nc(C)n1	95616	WREXVNANURWAHU-NTEUORMPSA-N	344.396	2.009	30	30	EEEC	
COc1c(B2O[C@H]3C[C@@H]4C[C@@H](C4(C)C)[C@@]3(C)O2)cccc1C(=O)O	1083814935	FKIKOMSSIGWQQZ-CQDXQUMASA-N	330.189	2.329	30	30	EEEC	
C=C1CC[C@H]2[C@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C	71789507	SDBITTRHSROXCY-XESRLCDHSA-N	334.456	2.233	30	30	EEEC	
COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C=C1C(=O)C(F)(F)F	1536220081	GONKHUJMHJSUQM-QMMMGPOBSA-N	337.294	2.432	30	30	EEEC	
COc1ccc(OC)c(S(=O)(=O)/N=C(/NCC(C)C)SC)c1	4366719	LLDQFTSYFLOHQN-UHFFFAOYSA-N	346.474	2.357	30	30	EEEC	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](O)[C@H]1C(C)(C)CC[C@@H]2OC3=O	257523892	QOAOBBJDPFYUKJ-ICWMAMRESA-N	346.423	2.225	30	30	EEEC	
CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1	381774759	CHYIKVATWKWDCS-UHFFFAOYSA-N	334.225	2.406	30	30	EEEC	
CCOC(=O)COc1c(C=NOC)cc(Br)cc1OC	254745265	FGKJWMZVBFTWHT-UHFFFAOYSA-N	346.177	2.380	30	30	EEEC	
O=S(=O)(/N=C(\O)NN1CCCCCC1)c1ccc2c(c1)CCC2	1509	BAMWZWFFSCYCGQ-UHFFFAOYSA-N	337.445	2.159	30	30	EEEC	in-man
C=CC[C@]1(C(=O)NC(=O)Nc2ccc(N(C)C)cc2)C[C@@H](C)OC1=O	1996344	UOHMNMUUQPDKQL-KZULUSFZSA-N	345.399	2.299	30	30	EEEC	
COc1cc(/C=N/n2cnc3c(sc(=S)n3C)c2=O)ccc1O	156816	GPQKYVHYMFIOSY-OMCISZLKSA-N	348.409	2.122	30	30	EEEC	
CC(C)(C)OC(=O)N[C@H]1c2ccccc2C[C@H]1OS(C)(=O)=O	95933609	CGXCOKLWNSZOMM-OLZOCXBDSA-N	327.402	2.153	30	30	EEEC	
COc1ccc(CNC(=O)[C@H](CS)NC(=O)OC(C)(C)C)cc1	72191353	SUZTXHWYWZEQHK-ZDUSSCGKSA-N	340.445	2.135	30	30	EEEC	
C=CC(C)(C)[C@]1(C)OC=C[C@]1(C)CC(=O)[C@H](O)[C@@H](OC)[C@@H](C)O	14850604	BSIAHHIPMGVHJM-YOQCSXPPSA-N	326.433	2.223	30	30	EEEC	biogenic
N/C(CC(=O)Nc1ccc(F)cc1F)=N\OC(=O)c1cccs1	4300243	SMKAVGHSLMSLLD-UHFFFAOYSA-N	339.323	2.484	30	30	EEEC	
NS(=O)(=O)c1ccc(N=Cc2c(Cl)nc3sccn23)cc1	254514491	UCOLHAWBRSMOPS-UHFFFAOYSA-N	340.817	2.447	30	30	EEEC	
COc1ccc(NC(=O)O/N=C(/N)[C@H]2COc3ccccc3O2)cc1	4361894	SMSXEIINTFMKSW-OAHLLOKOSA-N	343.339	2.356	30	30	EEEC	
C=CC(C)(C)[C@]1(C)OC=C[C@]1(C)CC(=O)[C@H](O)[C@H](OC)[C@H](C)O	14850614	BSIAHHIPMGVHJM-IVFVNLKQSA-N	326.433	2.223	30	30	EEEC	biogenic
COc1cccc(/C=N/n2cnc3c(cnn3-c3ccccc3)c2=O)c1	154428	LQFHIEYLCPGFEE-SRZZPIQSSA-N	345.362	2.473	30	30	EEEC	
C=CC(C)(C)[C@]1(C)OC=C[C@]1(C)CC(=O)[C@H](O)[C@H](OC)[C@@H](C)O	14850607	BSIAHHIPMGVHJM-KGKJWKRHSA-N	326.433	2.223	30	30	EEEC	biogenic
O=C1C=Cc2ccccc2C1=NNc1ccc(S(=O)(=O)O)cc1	256395188	VCNKRNUCSFJFQP-UHFFFAOYSA-N	328.349	2.345	30	30	EEEC	
C[C@H]1CN(c2ccc(N/C(S)=N\NCCC#N)cc2)C[C@H](C)O1	13658699	REXZRPYKFHVALD-STQMWFEESA-N	333.461	2.416	30	30	EEEC	
COc1cccc(/C=N/N2CC(=O)N(c3ccccc3F)CC2=O)c1	160318	INAPOXAOTUJKAB-KEBDBYFISA-N	341.342	2.044	30	30	EEEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)O	118927060	MCKJPJYRCPANCC-VHTXEEJTSA-N	346.423	2.081	30	30	EEEC	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[n+]([O-])c2ccc(OC)cc12	4794736	GBBIANHNFAPFOH-WZBLMQSHSA-N	340.423	2.412	30	30	EEEC	in-vitro
N/C(CS(=O)(=O)c1cccs1)=N\OC(=O)Nc1ccccc1	4344873	ANENZXZQBBPGDN-UHFFFAOYSA-N	339.398	2.043	30	30	EEEC	
CC(C)(C)OC(=O)N1C[C@@H](COS(C)(=O)=O)c2ccc(O)cc21	5353445	YBIFXPUUHIBODV-JTQLQIEISA-N	343.401	2.207	30	30	EEEC	
CN(C)C=Nc1nc2ncc(-c3ccsc3)c(N=CN(C)C)n2n1	254304014	SYXREVUGBRFIFN-UHFFFAOYSA-N	342.432	2.296	30	30	EEEC	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[n+]([O-])c2ccc(OC)cc12	398047	GBBIANHNFAPFOH-BBNYVJOESA-N	340.423	2.412	30	30	EEEC	in-vitro
CCOC(=O)c1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1	2265384981	MYVHGCLYOSTAOI-UHFFFAOYSA-N	328.177	2.106	30	30	EEEC	
O=c1c(/C=N/NC(=S)NCc2ccco2)coc2ccccc12	75054	KNUHODULRZEANA-QGMBQPNBSA-N	327.365	2.384	30	30	EEEC	
NC(=S)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	1082839034	AWEFVHNRALWAIQ-UHFFFAOYSA-N	330.369	2.341	30	30	EEEC	
Cc1ccc(S(=O)(=O)N/N=C(/S)NCCc2ccccc2)cc1	13657878	LMETZBPEKOJDIR-UHFFFAOYSA-N	349.481	2.306	30	30	EEEC	
N#Cc1cccnc1N1CCN(C(=O)Nc2ccccc2F)CC1	19834963	ZJRLNQWYOXWQAP-UHFFFAOYSA-N	325.347	2.446	30	30	EEEC	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](O)[C@H]1C(C)(C)CC[C@H]2OC3=O	257523893	QOAOBBJDPFYUKJ-OZTNLMCMSA-N	346.423	2.225	30	30	EEEC	
C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	85695510	WQQJRSDFQHYDRU-IRNKKCRZSA-N	346.379	2.244	30	30	EEEC	biogenic
Cn1ncc2c(O/N=C(\N)c3ccc(C(F)(F)F)cc3)ncnc21	15923388	HUKVEFAIURNYTG-UHFFFAOYSA-N	336.277	2.081	30	30	EEEC	
CCN1C(=O)C(=Cc2ccc(OC)cc2)SC1=Nn1cnnc1	2265271968	RHWZNMHOADTXOR-UHFFFAOYSA-N	329.385	2.042	30	30	EEEC	
C=CC[C@@]1(C(=O)NC(=O)Nc2ccc(N(C)C)cc2)C[C@H](C)OC1=O	1996345	UOHMNMUUQPDKQL-SGTLLEGYSA-N	345.399	2.299	30	30	EEEC	
COc1ccc(NC(=O)O/N=C(/N)[C@@H]2COc3ccccc3O2)cc1	8567176	SMSXEIINTFMKSW-HNNXBMFYSA-N	343.339	2.356	30	30	EEEC	
C[C@@H]1CN(c2ccc(NC(=S)NNCCC#N)cc2)C[C@@H](C)O1	13658690	REXZRPYKFHVALD-CHWSQXEVSA-N	333.461	2.005	30	30	EEEC	
CC1(C)OB(c2cnn(Cc3cc(F)ccc3C#N)c2)OC1(C)C	224483483	AWNHLXYKFVQQJJ-UHFFFAOYSA-N	327.168	2.241	30	30	EEEC	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	253596478	RSQSQJNRHICNNH-QYCIJQCTSA-N	332.396	2.136	30	30	EEEC	
C=CC[C@]1(C(=O)NC(=O)Nc2ccc(N(C)C)cc2)C[C@H](C)OC1=O	1996342	UOHMNMUUQPDKQL-KPZWWZAWSA-N	345.399	2.299	30	30	EEEC	
COc1ccc(OC)c(CN2CCN(c3cc(C#N)ccn3)CC2)c1	238856399	VXFMJZDIOLMQTJ-UHFFFAOYSA-N	338.411	2.293	30	30	EEEC	
COC(=O)c1cccc(-c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)c1	200892399	WCRNCRQUQIGICK-UHFFFAOYSA-N	340.188	2.229	30	30	EEEC	
COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C=C1C(=O)C(F)(F)F	1536220077	GONKHUJMHJSUQM-MRVPVSSYSA-N	337.294	2.432	30	30	EEEC	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1ccccc1Cl	4709243	NXKJUXQYNGAMOB-JYMRLUDQSA-N	325.777	2.126	30	30	EEEC	
COc1nc(N)c(C#N)c(-c2ccc(N(C)CCC#N)cc2)c1C#N	20458430	WSRGPRYMFZJIOV-UHFFFAOYSA-N	332.367	2.433	30	30	EEEC	
CS(=O)(=O)OCC[C@H]1CCCN(C(=O)OCc2ccccc2)C1	95076610	OVIXHZLIYNGGMR-CQSZACIVSA-N	341.429	2.402	30	30	EEEC	
CN1c2ccccc2C(=O)/C(=N\Nc2ccccc2F)S1(=O)=O	13465977	ZFHPTWLHMPJFRP-OBGWFSINSA-N	333.344	2.214	30	30	EEEC	
Cc1ccc(S(=O)(=O)OC[C@H]2CN(C(C)(C)C)C(=O)O2)cc1	4071709	AMLLKTNBWNUPMG-GFCCVEGCSA-N	327.402	2.320	30	30	EEEC	
O=C1C(=NNc2ccccc2)c2ccccc2N1CN1CCOCC1	252598890	DEBHGCFLCCVNHZ-UHFFFAOYSA-N	336.395	2.139	30	30	EEEC	
CS(=O)(=O)OC[C@H]1CCCCN1C(=O)OCc1ccccc1	888084723	HPLSDCLXGABBFQ-CQSZACIVSA-N	327.402	2.154	30	30	EEEC	
CN(C)/N=C(/S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	13657684	PBKMOQKLVMSLBX-UHFFFAOYSA-N	342.490	2.036	30	30	EEEC	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](OC(=O)C(C)C)C[C@@]2(C)O	200558910	RPFZMZXPFLBITO-UGRJFSIRSA-N	334.412	2.389	30	30	EEEC	
O=C(O)CCC(=NNc1ncc(C(F)(F)F)cc1Cl)C(=O)O	254799225	CWMOLBNXRMPNTF-UHFFFAOYSA-N	339.657	2.471	30	30	EEEC	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)O)S1)c1ccccc1Cl	4709239	NXKJUXQYNGAMOB-NPVNMOQSSA-N	325.777	2.126	30	30	EEEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2CN(C(C)(C)C)C(=O)O2)cc1	4071710	AMLLKTNBWNUPMG-LBPRGKRZSA-N	327.402	2.320	30	30	EEEC	
CCOC(=O)/C(=C\NC1CC1)C(=O)c1cc(F)c(F)c(OC)c1F	103302513	HVJXUGXNDLCTGC-YFHOEESVSA-N	343.301	2.494	30	30	EEEC	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	257523895	QOAOBBJDPFYUKJ-ZATPGNOGSA-N	346.423	2.225	30	30	EEEC	
C[C@H]1CCC[C@@H](C)N1C[C@H](O)CO/N=C/c1ccc([N+](=O)[O-])o1	6030898	ZWYRRICTZOUHEE-WMZUXSRNSA-N	325.365	2.162	30	30	EEEC	
N#Cc1ccc(N2CCCN(C(=S)NC3CCCC3)CC2)nc1	20230476	YPBLOTDOTAXESV-UHFFFAOYSA-N	329.473	2.282	30	30	EEEC	
C=CCNC(=O)CSc1nnc2c3cc(CC)ccc3n(C)c2n1	4856334	ZONHZJVDIRWJOS-UHFFFAOYSA-N	341.440	2.473	30	30	EEEC	
CS(=O)(=O)OCC[C@@H]1CCCN(C(=O)OCc2ccccc2)C1	95076609	OVIXHZLIYNGGMR-AWEZNQCLSA-N	341.429	2.402	30	30	EEEC	
N/C(COc1ccc2nonc2c1)=N\OC(=O)c1ccc(Cl)cc1	4362307	MXNUBULPLCVOOC-UHFFFAOYSA-N	346.730	2.384	30	30	EEEC	
CS(=O)(=O)OCCC1CCN(C(=O)OCc2ccccc2)CC1	95076613	UMMDBTDPLDEQQK-UHFFFAOYSA-N	341.429	2.402	30	30	EEEC	
CON/C=N/C(=O)N1OC[C@H]2COc3ccc4ccccc4c3[C@@H]21	33706398	MDSUSHUVDGYWPQ-MLGOLLRUSA-N	327.340	2.436	30	30	EEEC	
CN1c2ccsc2C(=NNc2ccc(F)cc2)CS1(=O)=O	254869160	MAMWVCXSLGYIGA-UHFFFAOYSA-N	325.390	2.483	30	30	EEEC	
COCc1cc(=O)nc(/N=C(/N)Nc2ccc(Cl)cc2Cl)[nH]1	18157195	AXMZOGAYVOESLI-UHFFFAOYSA-N	342.186	2.281	30	30	EEEC	
C#CC1(NS(=O)(=O)c2ccc(C(=O)OCC)cc2)CCCCC1	4323822	IHQHLGCODGBADF-UHFFFAOYSA-N	335.425	2.478	30	30	EEEC	
CS(=O)(=O)OC[C@@H]1CCCCN1C(=O)OCc1ccccc1	888084722	HPLSDCLXGABBFQ-AWEZNQCLSA-N	327.402	2.154	30	30	EEEC	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](O)[C@@H]1C(C)(C)CC[C@H]2OC3=O	257523894	QOAOBBJDPFYUKJ-QHSILOCZSA-N	346.423	2.225	30	30	EEEC	
CN(C)c1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)c(Cl)c1	111644	WRXGIUBDPJXMMM-AGZSBTIMSA-N	340.880	2.383	30	30	EEEC	
C[C@@H]1CCC[C@@H](C)N1C[C@@H](O)CO/N=C/c1ccc([N+](=O)[O-])o1	238791004	ZWYRRICTZOUHEE-DTYNUTRISA-N	325.365	2.162	30	30	EEEC	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc[n+]([O-])c2ccc(OC)cc12	110346754	GBBIANHNFAPFOH-RYMBOPBQSA-N	340.423	2.412	30	30	EEEC	in-vitro
CON/C=N/C(=O)N1OC[C@@H]2COc3ccc4ccccc4c3[C@H]21	98023272	MDSUSHUVDGYWPQ-LRDDRELGSA-N	327.340	2.436	30	30	EEEC	
CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)c(C#N)ccc12	155514	KHHPCRRFAXTUGV-UHFFFAOYSA-N	334.335	2.016	30	30	EEEC	
C[C@H](OS(C)(=O)=O)c1nc(O)c2onc(C3CCCC3)c2n1	261508888	XYZPBXHVLXFJMO-ZETCQYMHSA-N	327.362	2.018	30	30	EEEC	in-vitro
COC(=O)c1c(OC)cccc1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1	1504066865	CALCESAOQJGMEL-IJDPYKPMSA-N	344.216	2.417	30	30	EEEC	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1cc[n+]([O-])c2ccc(OC)cc12	256068966	GBBIANHNFAPFOH-NIHZBZNOSA-N	340.423	2.412	30	30	EEEC	in-vitro
N#Cc1nccnc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1	170730	XPUUPQYWTPAMRK-UHFFFAOYSA-N	342.790	2.356	30	30	EEEC	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	253596476	RSQSQJNRHICNNH-IGDULWGNSA-N	332.396	2.136	30	30	EEEC	
N/C(=N/OC(=O)c1ccc(Cl)cc1)c1ncc([N+](=O)[O-])s1	13658509	DWTASHGCZIDBGZ-UHFFFAOYSA-N	326.721	2.182	30	30	EEEC	
Cc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1[N+](=O)[O-]	5781915	TUVKYMVGCJODMA-UHFFFAOYSA-N	341.389	2.428	30	30	EEEC	
Cc1noc(C)c1C(=O)O/N=C(\N)c1ccc(-c2csnn2)cc1	4389507	IRMLHVUEBPNCGY-UHFFFAOYSA-N	343.368	2.287	30	30	EEEC	
Cc1nc(COc2ccc(/C(N)=N/OC(=O)N(C)C)cc2)cs1	4344490	RECQXCOLULOJBG-UHFFFAOYSA-N	334.401	2.349	30	30	EEEC	
CN(C)C=Nc1nc2ncc(-c3cccs3)c(N=CN(C)C)n2n1	254739168	VRTLYLAXPDFCQZ-UHFFFAOYSA-N	342.432	2.296	30	30	EEEC	
CSc1cccc(N/C(=N\S(=O)(=O)c2ccccc2)NN)c1	13466635	DCLASPXQWRYGQK-UHFFFAOYSA-N	336.442	2.029	30	30	EEEC	
COC(=O)c1cc2c(OC)ccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1	198602868	WVGFFXUFUVBSMJ-UHFFFAOYSA-N	331.177	2.262	30	30	EEEC	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	253596479	RSQSQJNRHICNNH-TYJMJPEKSA-N	332.396	2.136	30	30	EEEC	
Cc1snc(S(=O)(=O)C(C#N)=NNc2ccccc2)c1C#N	254739377	COSPWTAAFRFUFT-UHFFFAOYSA-N	331.382	2.046	30	30	EEEC	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]1(C)C=CC(=O)C(C)(C)[C@H]1C[C@H]3O	257397721	CNTXARLHZHVLRV-QGOXEJBASA-N	330.424	2.051	30	30	EEEC	biogenic
COc1ccc(S(=O)(=O)N(CC#N)Cc2ccco2)cc1OC	170849	BLKQDSMHWQPNJU-UHFFFAOYSA-N	336.369	2.011	30	30	EEEC	
CCCCCCCCCCCC(=O)NCCNCCNCCN	111883486	BVTFPKVMGFMGFX-UHFFFAOYSA-N	328.545	2.161	30	30	EEEC	
CN(C)CCCNc1ccc([N+](=O)[O-])c(NCCCN(C)C)c1C#N	4306473	ZMFZKSRAVLGOAW-UHFFFAOYSA-N	348.451	2.194	30	30	EEEC	
COC(=O)c1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1	575436942	ZMEQMVCRCLZEBJ-UHFFFAOYSA-N	342.204	2.017	30	30	EEEC	
O=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)N2CCC1CC2	2265272044	KWWHXKRSBUICBO-UHFFFAOYSA-N	343.383	2.067	30	30	EEEC	
Cc1cc(/C=N/NS(=O)(=O)c2cccc(C(F)(F)F)c2)no1	123886	DIJXDHHZFXVPMP-FRKPEAEDSA-N	333.291	2.314	30	30	EEEC	
CCOC(=O)Cc1cc(OC)c(C#N)cc1I	575391326	LILIWJVFJQYHTB-UHFFFAOYSA-N	345.136	2.277	30	30	EEEC	
COc1cc(C#N)c(N=C(SCC#N)N2CCOCC2)cc1OC	254480722	GTAPIZIIQFEHKJ-UHFFFAOYSA-N	346.412	2.152	30	30	EEEC	
CCOC(=O)/C(=N\Nc1ccc(C(C)=O)cc1)c1csc(N)n1	4336733	JTMUNRRLQAWNLH-UYRXBGFRSA-N	332.385	2.307	30	30	EEEC	
COCc1cc(=O)[nH]c(/N=C(/N)Nc2ccc(Cl)c(Cl)c2)n1	15924292	MLUJQMFLXKJTOJ-UHFFFAOYSA-N	342.186	2.281	30	30	EEEC	
CCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1/N=C/N(C)C	3120203	RWXRRNNSFVBFEN-MHWRWJLKSA-N	331.332	2.179	30	30	EEEC	
CCOC(=O)/C(=C/N(C)C)C(=O)c1cc(F)c(F)c(OC)c1F	208940285	SDERJCOTKYHVKX-VQHVLOKHSA-N	331.290	2.304	30	30	EEEC	
C[C@H]1CN(c2ccc(N/C(S)=N\NCCC#N)cc2)C[C@@H](C)O1	13658696	REXZRPYKFHVALD-BETUJISGSA-N	333.461	2.416	30	30	EEEC	
Cc1ccc(S(=O)(=O)OC[C@H](CO)OCc2ccccc2)cc1	2516983	MMMHRPOWTOVARP-INIZCTEOSA-N	336.409	2.278	30	30	EEEC	
Cc1cc(-c2onc(C)c2/C(N)=N/OC(=O)c2ccccc2)no1	8536197	DYOHOGRWEJXBMV-UHFFFAOYSA-N	326.312	2.424	30	30	EEEC	
CC(=O)ON=C(C)c1ncc(C(F)(F)F)cc1N1CCOCC1	254408396	IIGWDIUTCNZWRE-UHFFFAOYSA-N	331.294	2.224	30	30	EEEC	
CC(C)[C@H](N=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)S1)C(=O)O	2265270092	QNBSDFYEUIVQQI-ZDUSSCGKSA-N	348.380	2.084	30	30	EEEC	
Cc1nnsc1-c1nnc2n1N=C(c1ccc(C#N)cc1)CS2	156242	ZAIVCCMEHDGGNT-UHFFFAOYSA-N	339.409	2.335	30	30	EEEC	
C[C@@H]1CCC[C@@H](C)N1C[C@H](O)CO/N=C/c1ccc([N+](=O)[O-])o1	38810820	ZWYRRICTZOUHEE-VKCXHLTASA-N	325.365	2.162	30	30	EEEC	
CNC(=O)O/N=C/c1nn(C(=O)C(C)(C)C)cc1Br	77933	NMSRFNSHCMSSLQ-LHHJGKSTSA-N	331.170	2.022	30	30	EEEC	
C=C(C)C(=O)O[C@@H]1CC2=C[C@@H](CC(C)=C[C@H]3OC(=O)C(=C)[C@H]31)OC2=O	263636956	JMUOPRSXUVOHFE-KLHDSHLOSA-N	344.363	2.164	30	30	EEEC	biogenic
S=C(NCCc1ccccc1)N/N=C/c1ccc2c(c1)OCO2	72062	GWGUZFYHVYTRTE-YBFXNURJSA-N	327.409	2.456	30	30	EEEC	
COC(=O)c1cc(C#N)c(SCC(F)F)nc1C(OC)OC	15042772	LYQRXFHWQXQXJZ-UHFFFAOYSA-N	332.328	2.388	30	30	EEEC	
CC(C)NC(=O)O/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1	4344811	MZOMMCZMXBXNRL-LFIBNONCSA-N	329.765	2.085	30	30	EEEC	
CS[C@@H]1CS(=O)(=O)CC1=NOC(=O)Nc1ccc(C)cc1	252608178	HHWPVVWLRXJSOL-GFCCVEGCSA-N	328.415	2.060	30	30	EEEC	
O=C1Nc2ccccc2/C1=N/CCC/N=C1/C(=O)Nc2ccccc21	3120137	PVGVAFGSBBEZKK-UHFFFAOYSA-N	332.363	2.259	30	30	EEEC	
N/C(=N\S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1	20421092	YDIHYIDSPMEZDP-UHFFFAOYSA-N	330.196	2.483	30	30	EEEC	
Cc1nn(CC(=O)OC(C)(C)C)c(C)c1B1OC(C)(C)C(C)(C)O1	206178372	AJVGVCJDLCNBNG-UHFFFAOYSA-N	336.241	2.141	30	30	EEEC	
N#Cc1ccc(C(=O)CSc2n[nH]c(=O)n2Cc2ccco2)cc1	15923259	DBOJQFMDIPILIC-UHFFFAOYSA-N	340.364	2.059	30	30	EEEC	
CC1(C)OB(c2ccc(CCN3CCC(F)(F)C3)nc2)OC1(C)C	382589186	HXRGQQXCWUQXCM-UHFFFAOYSA-N	338.207	2.264	30	30	EEEC	
CC(C)[C@@H](N=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)S1)C(=O)O	2265270091	QNBSDFYEUIVQQI-CYBMUJFWSA-N	348.380	2.084	30	30	EEEC	
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]2CC[C@H]1[C@H]3O	257397722	CNTXARLHZHVLRV-QHUMMBGDSA-N	330.424	2.051	30	30	EEEC	biogenic
COc1cccc(O[C@H](C)c2ccnc3nc(N=CN(C)C)nn23)c1	254814511	NMLNEGBYAUUKFJ-GFCCVEGCSA-N	340.387	2.494	30	30	EEEC	
N/C(=N/OC(=O)c1c(F)cccc1Cl)c1ccc([N+](=O)[O-])o1	4382726	BKYQNWGAFUPKHW-UHFFFAOYSA-N	327.655	2.458	30	30	EEEC