smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1c[nH]nc1-c1ccc(F)cc1	1032761	HTYYVROYIOLBPS-OSPHWJPCSA-N	475.495	4.890	30	30	JJEC	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1c[nH]nc1-c1ccc(F)cc1	1032763	HTYYVROYIOLBPS-XDHUDOTRSA-N	475.495	4.890	30	30	JJEC	
CC(C)(C)OC(=O)C(C)(C)ON=C(C(=S)Oc1nc2ccccc2s1)c1csc(N)n1	885090503	BTBJIUOTAYADPH-UHFFFAOYSA-N	478.621	4.582	30	30	JJEC	
CC(C)(C)OC(=O)NCCCC[C@H](C=O)NC(=O)OCC1c2ccccc2-c2ccccc21	218324841	APPXMECEIFEZAO-GOSISDBHSA-N	452.551	4.788	30	30	JJEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)[C@@H]1CCC(=O)N1	59162355	FKXCEDMNPGAMRE-GOTSBHOMSA-N	469.663	4.974	30	30	JJEC	
Cc1cc(C(F)(F)F)cc(NNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	95742571	VQQPSBYTWIOYEN-UHFFFAOYSA-N	467.313	4.752	30	30	JJEC	
N/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1nccnc1Oc1cccc(C(F)(F)F)c1	8648508	GDPOXTUKVLKTRV-UHFFFAOYSA-N	451.792	4.810	30	30	JJEC	
Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cncc(C#Cc2ccccc2)c1	1039821	GCPHXODLKYOWNN-UHFFFAOYSA-N	477.952	4.800	30	30	JJEC	
CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1cccc(Cl)c1	8637273	YMMQQAVYJXPPDV-UHFFFAOYSA-N	463.921	4.557	30	30	JJEC	
CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[P@@](=O)(O)OCC[N+](C)(C)C	43706492	JLVSPVFPBBFMBE-QWQIQYONSA-O	465.636	4.772	30	30	JJEC	in-vitro
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C(/N)c1ccc([N+](=O)[O-])s1	12368117	WVPFUHLUHGTLGJ-UHFFFAOYSA-N	456.267	4.796	30	30	JJEC	
CN1c2ccccc2C(=O)/C(=C\Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1(=O)=O	13466027	VEYICNMBCWFVAO-OQLLNIDSSA-N	450.360	4.640	30	30	JJEC	
COCc1nc(C(F)(F)F)[nH]c1-c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)c(C)cc1C	1772768871	YFEOVRCUSPPGFZ-UHFFFAOYSA-N	468.479	4.970	30	30	JJEC	
CCOC(=O)/C(=N/Nc1ccc(Cl)cc1Cl)C(=O)CSc1nc(C)c(C)c(C)c1C#N	12369772	ZDUQYWKIRBVZNG-ZXVVBBHZSA-N	479.389	4.878	30	30	JJEC	
COc1ccc(/C(C)=N/OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1CSc1ccccn1	8629692	SHMRLAOLCGMUDW-JVWAILMASA-N	482.558	4.989	30	30	JJEC	
CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	256948870	OZZXICRREQZMOQ-WAFHLIRNSA-N	492.603	4.860	30	30	JJEC	
CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(Cl)cc1	8637025	CRARYNKPJLBJLF-UHFFFAOYSA-N	463.921	4.557	30	30	JJEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)[C@@H]1CCC(=O)N1	59162356	FKXCEDMNPGAMRE-PKTZIBPZSA-N	469.663	4.974	30	30	JJEC	
CCCCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	79514542	DHFUFHYLYSCIJY-WSGIOKLISA-N	460.696	4.845	30	30	JJEC	
CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O	217336518	VHYBXAXIKKMLPC-RZADHQGXSA-N	496.644	4.953	30	30	JJEC	
COc1ccc(S(=O)(=O)Oc2ccc(N=Cc3cc(Br)ccc3OC)cc2)cc1	254756477	PCCFWTVZVXAIDQ-UHFFFAOYSA-N	476.348	4.985	30	30	JJEC	
CON=C(c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C)C(F)(F)F	254828473	OBZDUHVHGAWCAS-UHFFFAOYSA-N	454.445	4.908	30	30	JJEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)[C@@H]1CCC(=O)N1	111896113	XHJMSYVAXZRKDC-RXWKEIDKSA-N	467.647	4.750	30	30	JJEC	
CCOC(=O)c1cncc(C#CCOC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1	3125911	DPXRIRLFNSUHAN-UHFFFAOYSA-N	459.285	4.737	30	30	JJEC	
CC1=C/C(=C2/C(=O)C(=O)C(c3ccc(N4CCCCC4)s3)=C2O)SC1=[N+]1CCCCC1	299803241	CRXOAYVZTDZYAO-UHFFFAOYSA-O	455.625	4.701	30	30	JJEC	
O=C1c2ccccc2O[C@@H](c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(Br)cc1	8626877	QCLQOPKLKNWPKR-LEWJYISDSA-N	459.317	4.540	30	30	JJEC	
N/C(=N/OC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1	12369587	SLTXOUAEXVUNPG-UHFFFAOYSA-N	450.234	4.551	30	30	JJEC	
CCCCCCCCCCCCCCCCCCNC(=O)N(CCNC(N)=O)CCNC(N)=O	111903721	VVVFBPLCHYHUKF-UHFFFAOYSA-N	484.730	4.596	30	30	JJEC	
COc1ccc(C=CC(=O)C=CNN=c2ccc(Cc3ccc(Cl)cc3Cl)n[nH]2)cc1	2265276426	QQBZDXLOQRGLTI-UHFFFAOYSA-N	455.345	4.517	30	30	JJEC	
CCOC(=O)N1CCc2c(sc(NC(=O)CN(Cc3ccccc3)Cc3ccccc3)c2C#N)C1	8637009	SZNGNYDMACHLOX-UHFFFAOYSA-N	488.613	4.775	30	30	JJEC	
CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)C1=O	100900216	DCEHSZHMKGBNHS-UHFFFAOYSA-N	460.523	4.542	30	30	JJEC	biogenic,in-vitro
CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)C1=O	2040085	CMKHZPXDAXVNES-UHFFFAOYSA-N	460.523	4.542	30	30	JJEC	biogenic,in-vitro
CC(C)(C)c1ccc(/C(N)=N/OC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1	8618111	ZFPUBCZRHOIAKZ-UHFFFAOYSA-N	475.427	4.574	30	30	JJEC	
N#Cc1ccc(S(=O)(=O)N2CCc3sccc3[C@H]2c2ccc(OC(F)(F)F)cc2)cc1	1034683	OGMOWDRTVDHUKD-HXUWFJFHSA-N	464.490	4.855	30	30	JJEC	
CCCC(=O)c1c(O)c(C[C@@]2(C)C(=O)C(C(=O)[C@H](C)CC)=C(O)C(C)=C2O)c(O)c(C)c1OC	100038545	NQGCBDWQKDAGTK-MZHQLVBMSA-N	474.550	4.788	30	30	JJEC	
C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O	271778311	UURAUHCOJAIIRQ-ZQYHXVGISA-N	493.754	4.968	30	30	JJEC	biogenic
C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1O	271778307	UURAUHCOJAIIRQ-OWPNLEBWSA-N	493.754	4.968	30	30	JJEC	biogenic
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(C)cc1NC(=O)NC(=O)c1c(F)cccc1F	103822538	SJBKMIIWYQKNKW-UHFFFAOYSA-N	470.316	4.856	30	30	JJEC	
N/C(=N/OC(=O)/C=C/c1csc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	12340323	XOTXVZPTZBPDSB-OWOJBTEDSA-N	453.320	4.571	30	30	JJEC	
Cn1c(SCc2cccc(/C(N)=N\OC(=O)Nc3ccc(Cl)cc3)c2)nnc1C(F)(F)F	8637214	BYRMHMYRDGUILE-UHFFFAOYSA-N	484.891	4.649	30	30	JJEC	
CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)c1	12340428	QJYVDQPCNMWDRW-UHFFFAOYSA-N	499.976	4.710	30	30	JJEC	
C=CCO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	2265272123	OHCBJQXERNTLKZ-MYOTWTRRSA-N	490.596	4.662	30	30	JJEC	
CCCCC(=O)O[C@]1(C(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	38611253	TYNWNTXJZVLQLQ-VADKKIFPSA-N	460.586	4.664	30	30	JJEC	
C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)CC[C@H](C)[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@H]1O	263584189	LVMPLQKNIYZDKM-KOTYPVRKSA-N	493.754	4.968	30	30	JJEC	
CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C	255244032	NEYCGDYQBQONFC-MNJRQQIZSA-N	466.574	4.629	30	30	JJEC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)n1	1048560	IJCLQWODFQUARZ-LSHDLFTRSA-N	451.335	4.657	30	30	JJEC	
C/C(=N\Nc1ccc(F)cc1F)c1sc(CCn2cccc(C(F)(F)F)c2=O)nc1C	12369902	JAGDYXSDGBYMOJ-KKMKTNMSSA-N	456.440	4.989	30	30	JJEC	
CCCC(=O)c1c(O)c(C[C@@]2(C)C(=O)C(C(=O)[C@@H](C)CC)=C(O)C(C)=C2O)c(O)c(C)c1OC	100038538	NQGCBDWQKDAGTK-GWQKEKGPSA-N	474.550	4.788	30	30	JJEC	
O=C(NC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1c(F)cccc1F	95722945	YZNLPUSICWRUAC-UHFFFAOYSA-N	472.288	4.809	30	30	JJEC	
COC(=O)c1ccccc1Sc1c(C=NOC(=O)c2ccccc2)c(C(F)(F)F)nn1C	254492624	GRIDBVJZDYNNEL-UHFFFAOYSA-N	463.437	4.568	30	30	JJEC	
C=C[C@@]1(C)CC[C@@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C	14721368	PEYTUVXFLCCGCC-VCJXGGRGSA-N	451.655	4.813	30	30	JJEC	in-vitro
COC(=O)N1C[C@@H](C)C[C@@H]2O[C@]3(CC[C@H]4C(=C3C)C(=O)[C@@H]3[C@H]4CC=C4C[C@@H](O)CC[C@@]43C)[C@@H](C)[C@@H]21	97978401	BSYVNBXLPWSHPA-MWDCQUEJSA-N	483.649	4.660	30	30	JJEC	
COC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F	103846892	GHVOMBWCWWGKJR-SSDOTTSWSA-N	472.100	4.912	30	30	JJEC	
C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)CC[C@H](C)[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@@H]1O	263584191	LVMPLQKNIYZDKM-SHTKTXBNSA-N	493.754	4.968	30	30	JJEC	
COc1ccc(CCN=C2C=C(NCCc3ccc(OC)c(OC)c3)c3ccccc32)cc1OC	2265279809	ZNSLZVOAHFJCME-UHFFFAOYSA-N	472.585	4.940	30	30	JJEC	
CCCCCCCCN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O	97975645	JIMWYJMUPCVOFA-LXFBAYGMSA-N	487.600	4.942	30	30	JJEC	
O=S(=O)(O)c1ccc(O/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	216309993	BHEOTZBFSQGAAB-FPLPWBNLSA-N	454.213	4.888	30	30	JJEC	
CCN1/C(=C2/S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)Sc2ccccc21	103764939	NNOKLBCSTCVEJR-VHPLVOQASA-N	452.605	4.517	30	30	JJEC	
O=C(OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)ON1C(=O)CCC1=O	60272205	ZCRHOADSHVJCKU-UHFFFAOYSA-N	495.294	4.805	30	30	JJEC	
COc1c(Br)cc(/C(N)=N/OC(=O)c2ccc(C(F)(F)F)cc2)cc1Br	12369634	QPEZXWVZJPJLSQ-UHFFFAOYSA-N	496.077	4.716	30	30	JJEC	
CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O	217336363	VHYBXAXIKKMLPC-PIYRBMOPSA-N	496.644	4.953	30	30	JJEC	
COc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(OC)c1OC	2265279512	CRBRHTJZNLRYSE-UHFFFAOYSA-N	463.442	4.736	30	30	JJEC	
CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O	257478475	LWIGRTRTVVPXOZ-WTTLTRQFSA-N	464.558	4.970	30	30	JJEC	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1c[nH]nc1-c1ccccc1	1032764	HTXAKQKFMNDRDX-HOYKHHGWSA-N	457.505	4.750	30	30	JJEC	
CCCCCCC(=O)Oc1c(I)cc(C#N)cc1I	31333654	GIOFUTQKURPXPS-UHFFFAOYSA-N	483.087	4.643	30	30	JJEC	
O[C@@H](CNCc1ccc(C(F)(F)F)cc1)CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1	12369015	IXHFDNGUDSKYEQ-WCORBCGLSA-N	475.294	4.854	30	30	JJEC	
O=C(OCc1ccccc1Br)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\O	8637042	LZFZOFYWPHTAPN-BSYVCWPDSA-N	498.245	4.830	30	30	JJEC	
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F	111904013	CMPKBGQTUDSZQK-UHFFFAOYSA-N	456.289	4.547	30	30	JJEC	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1c[nH]nc1-c1ccc(F)cc1	1032762	HTYYVROYIOLBPS-BXKMTCNYSA-N	475.495	4.890	30	30	JJEC	
O=C(/C=C/c1cccs1)Oc1ccccc1/C=N/N=C1\SCC(=O)N1c1cccc(F)c1	1044752	BMOWLULTSKRCDH-NTAFOUKOSA-N	465.531	4.976	30	30	JJEC	
CCCc1c(C(=O)O/N=C(/N)c2ccc(C(F)(F)F)cc2)cnn1-c1ccc(Cl)cc1	12340314	IQZKRATVRBJWRG-UHFFFAOYSA-N	450.848	4.974	30	30	JJEC	
O=S(OCCC(F)(F)C(F)(F)Br)OCCC(F)(F)C(F)(F)Br	627276217	HMKPTZRDLPSEIU-UHFFFAOYSA-N	496.008	4.625	30	30	JJEC	
CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=CC(=O)C12CCCCC2	100454838	QLICADPMIPSGBE-QHCPKHFHSA-N	470.573	4.854	30	30	JJEC	
CC(C)(C)c1ccc(C(=O)O/N=C(/Cn2nnc(N3CCCCC3)n2)c2ccc(Cl)cc2)cc1	12368392	ZQWUWKRFEOCVDL-IADYIPOJSA-N	481.000	4.876	30	30	JJEC	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	84740039	FFMVHFPLIIYYNC-OKSSEWIBSA-N	486.693	4.953	30	30	JJEC	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1c[nH]nc1-c1ccccc1	1032765	HTXAKQKFMNDRDX-KOSHJBKYSA-N	457.505	4.750	30	30	JJEC	
C[C@@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O	605705619	PGQUPZCFLHXEHV-OPCXISDOSA-N	486.693	4.779	30	30	JJEC	
O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(-c3ccncc3)n[nH]c2=S)cc1	13658320	JFHQFSYQCQJWQA-AFUMVMLFSA-N	468.502	4.646	30	30	JJEC	
CCCC(=O)c1c(O)c(C[C@]2(C)C(=O)C(C(=O)[C@H](C)CC)=C(O)C(C)=C2O)c(O)c(C)c1OC	100038549	NQGCBDWQKDAGTK-RYZVSIALSA-N	474.550	4.788	30	30	JJEC	biogenic,in-vitro
O=C(O/N=C/Nc1ncc(-c2ccc(Br)s2)s1)c1ccc([N+](=O)[O-])cc1	12370119	MZCBTWWMFIHKRD-UHFFFAOYSA-N	453.299	4.755	30	30	JJEC	
CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CCC4=NO)[nH]2)cc1	254128362	MLSAQOINCGAULQ-UHFFFAOYSA-N	453.546	4.871	30	30	JJEC	in-vitro
CCOC(=O)NC(=O)C(=CNc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1)C(C)=O	2265278850	GCIXNTDLYOFFNS-UHFFFAOYSA-N	471.819	4.704	30	30	JJEC	
CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1	1857792703	JDJOUBVVSQDIRC-AWEZNQCLSA-N	490.470	4.706	30	30	JJEC	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)O/N=C(/N)c2ccc(C(F)(F)F)cc2)cc1	12339347	MSLSVGAFMBHPQZ-UHFFFAOYSA-N	475.379	4.892	30	30	JJEC	
O=[N+]([O-])c1ccc([C@@H]2CCCCC2=NOS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1	2265278773	COVQFBHARFDKHN-HNNXBMFYSA-N	453.860	4.576	30	30	JJEC	
CCCCC(=O)O[C@]1(C(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	96332232	TYNWNTXJZVLQLQ-NYTYYEJJSA-N	460.586	4.664	30	30	JJEC	
C=C1C[C@H](C(=O)OC(C)(C)C)[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1	35246438	BYHSGUNWULPMDT-GOTSBHOMSA-N	465.546	4.655	30	30	JJEC	
O=S(=O)(O)c1ccc(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1	111897763	GZPQUHNWZFYJMK-UHFFFAOYSA-N	454.213	4.888	30	30	JJEC	
N#Cc1ccc(S(=O)(=O)N2CCc3sccc3[C@@H]2c2ccc(OC(F)(F)F)cc2)cc1	1034685	OGMOWDRTVDHUKD-FQEVSTJZSA-N	464.490	4.855	30	30	JJEC	
COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1CC=NOCc1ccc(Cl)cc1Cl	254507771	JTHQKVFFRJNFLO-UHFFFAOYSA-N	489.311	4.731	30	30	JJEC	aggregator
Cc1ccc(N2CC(=O)N(/N=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)CC2=O)cc1	1036174	NGYKAUYSNYJQEW-WKULSOCRSA-N	483.959	4.710	30	30	JJEC	
C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)CC[C@H](C)[C@@]3(CCC(=O)[C@H]23)[C@@H](C)[C@@H]1O	263584190	LVMPLQKNIYZDKM-RGJPCXNOSA-N	493.754	4.968	30	30	JJEC	
CCCCC(=O)O[C@]1(C(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]21C	96332307	UTBUEROVEKAUST-NYTYYEJJSA-N	477.041	4.934	30	30	JJEC	
C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	271778302	UURAUHCOJAIIRQ-MVBTWOGVSA-N	493.754	4.968	30	30	JJEC	biogenic
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1Br	208352165	USYZGUJYCIHAEK-UHFFFAOYSA-N	499.211	4.820	30	30	JJEC	
CCc1ccc(NS(=O)(=O)c2ccc(OCC(F)(F)F)c(C#N)c2OCC(F)(F)F)cc1	1040840	HOGOZDSPYXMXHD-UHFFFAOYSA-N	482.402	4.804	30	30	JJEC	
CCCC(=O)c1c(O)c(C[C@]2(C)C(=O)C(C(=O)[C@@H](C)CC)=C(O)C(C)=C2O)c(O)c(C)c1OC	100038542	NQGCBDWQKDAGTK-QDXKXIGTSA-N	474.550	4.788	30	30	JJEC	
C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc(-c3ccccc3)cc2c1=O	8432870	FYUZIHAGTDYQJW-UHFFFAOYSA-N	464.597	4.975	30	30	JJEC	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1c[nH]nc1-c1ccccc1	1032767	HTXAKQKFMNDRDX-UUOWRZLLSA-N	457.505	4.750	30	30	JJEC	
CC(=O)N[C@H]1CC[C@@H](n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)CC1	2265385643	VURQPAANXHVBJU-SZPZYZBQSA-N	475.980	4.512	30	30	JJEC	
CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C	58576553	NEYCGDYQBQONFC-GGPFZBFUSA-N	466.574	4.629	30	30	JJEC	in-vitro
O=C(NC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1c(F)cc(F)cc1F	95722942	XFDDFYYLXXRRGV-UHFFFAOYSA-N	490.278	4.948	30	30	JJEC	
CC(C)(C)C1=CC(=c2c(=O)c(=O)c2=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O	100486616	AZGREPHORDYXEK-UHFFFAOYSA-N	488.668	4.639	30	30	JJEC	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1c[nH]nc1-c1ccc(F)cc1	1032760	HTYYVROYIOLBPS-MZNJEOGPSA-N	475.495	4.890	30	30	JJEC	
O=C(O/N=C(\Cn1nnc(N2CCCCC2)n1)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	8648035	RHRFDVLPGSZHOD-ZXVVBBHZSA-N	493.782	4.885	30	30	JJEC	
CCC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C	96031854	RGGLGWLQXMGICO-JEPHRVCFSA-N	498.563	4.638	30	30	JJEC	
COc1ccc(CC/N=C/c2[nH]c3ccccc3c2OS(=O)(=O)c2ccc(C)cc2)cc1OC	2075024	OPAXPEYWYDRYOV-WPWMEQJKSA-N	478.570	4.923	30	30	JJEC	
N/C(=N/OC(=O)c1cccc(C(F)(F)F)c1)c1cc2nccc(-c3cccc(C(F)(F)F)c3)n2n1	12369177	JLMWFGXYUMVYQC-UHFFFAOYSA-N	493.367	4.911	30	30	JJEC	
CC/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1C(=O)O	19938686	JSUVIPLGCGJJRM-AWQFTUOYSA-N	455.102	4.568	30	30	JJEC	
CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4213356	WHZRCUIISKRTJL-YTZKRAOUSA-N	474.613	4.768	30	30	JJEC	biogenic,in-man
CCC(=O)O[C@@]1(C(=O)SCF)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C	96031855	RGGLGWLQXMGICO-AFWRXPHFSA-N	498.563	4.638	30	30	JJEC	
CCOC(=O)CN(C(=O)COc1nc(-c2cccs2)cc(-c2ccco2)c1C#N)c1ccccc1	8637022	KNNACEQXFGMQHQ-UHFFFAOYSA-N	487.537	4.917	30	30	JJEC	
COC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F	103846896	GHVOMBWCWWGKJR-ZETCQYMHSA-N	472.100	4.912	30	30	JJEC	
Cc1ccc(S(=O)(=O)OC[C@]23CCC(=O)C=C2CC[C@H]2[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]23)cc1	13466854	JSEONXJKSHDLSE-QKYIWSEVSA-N	456.604	4.781	30	30	JJEC	
N#Cc1ccc(NC(=O)CCCCCCCCC(=O)Nc2ccc(C#N)c(C#N)c2)cc1C#N	31334329	NSKQFRRGJXVKEE-UHFFFAOYSA-N	452.518	4.871	30	30	JJEC	
COC(=O)c1ccc(Cl)cc1N(CCCC#N)S(=O)(=O)c1cccc(C(F)(F)F)c1	2153600	IJFMHZVYTJPPIM-UHFFFAOYSA-N	460.861	4.644	30	30	JJEC	
O[C@H](CNCc1ccc(C(F)(F)F)cc1)CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1	12369016	IXHFDNGUDSKYEQ-GSPYRZCJSA-N	475.294	4.854	30	30	JJEC	
C=CCn1c(SCc2nnc(SCc3ccc(F)cc3)n2C)nnc1-c1ccccc1	1033661	SUAYAIMFDCXZTR-UHFFFAOYSA-N	452.584	4.983	30	30	JJEC	
Cc1c(C(=O)O/N=C(/N)c2cccc(C(F)(F)F)c2)sc2nc(-c3ccc(Cl)cc3)nn12	12369839	WHWZLUBKOFHDGW-UHFFFAOYSA-N	479.871	4.916	30	30	JJEC	
C=CCO[C@@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	2265272122	OHCBJQXERNTLKZ-APMFGMRCSA-N	490.596	4.662	30	30	JJEC	
C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O	271778297	UURAUHCOJAIIRQ-BEGOSPLLSA-N	493.754	4.968	30	30	JJEC	biogenic
COC(=O)c1cc(-c2ccc(S(=O)(=O)N(CCC#N)Cc3ccco3)cc2)c(C(F)(F)F)s1	8618239	QTOCANYEVWRUJC-UHFFFAOYSA-N	498.504	4.918	30	30	JJEC	
COc1cc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1NCCC#N	111480926	GMEGSBXYAAPXTD-WCWDXBQESA-N	461.822	4.864	30	30	JJEC	
N=C(CSc1ccc(C(F)(F)F)cn1)NOC(=O)c1ncc(C(F)(F)F)cc1Cl	3126424	GPCCGZHHIFPPCP-UHFFFAOYSA-N	458.771	4.599	30	30	JJEC	
N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CC2)cc1	1032804	CFHVJOWKMXLEKI-UHFFFAOYSA-N	481.961	4.945	30	30	JJEC	
CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1cccc(C(F)(F)F)c1	8637275	LFHNGIXEINUSTQ-UHFFFAOYSA-N	497.473	4.923	30	30	JJEC	
O=[N+]([O-])c1ccc([C@H]2CCCCC2=NOS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1	2265278774	COVQFBHARFDKHN-OAHLLOKOSA-N	453.860	4.576	30	30	JJEC	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1c[nH]nc1-c1ccccc1	1032766	HTXAKQKFMNDRDX-MHECFPHRSA-N	457.505	4.750	30	30	JJEC	
CCCCCCCCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	79514537	DHFUFHYLYSCIJY-RTJMFUJLSA-N	460.696	4.845	30	30	JJEC	
CCOCCOCCN(CC)c1ccc(N=Nc2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1	252428372	AKJJWOKXRZZDHV-UHFFFAOYSA-N	493.524	4.591	30	30	JJEC	
C=C(C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	2242137805	SVIZVWRMNNDHOC-LJQANCHMSA-N	454.534	4.607	30	30	JJEC	
N/C(=N\OC(=O)c1cccs1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	8626666	PAQKRDBZWNKOBG-UHFFFAOYSA-N	451.382	4.945	30	30	JJEC	
Cc1c(C#N)c(O)nc(O)c1/N=N/c1ccccc1-c1nc(CCOCc2ccccc2)no1	38642788	PYHOAIJLCCSEKN-ZQHSETAFSA-N	456.462	4.898	30	30	JJEC	
Cn1c(SC/C(N)=N/OC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(C(C)(C)C)cc1	12369606	IFOXRCCZAQCDHO-UHFFFAOYSA-N	457.987	4.654	30	30	JJEC	
Cc1nn(-c2ccccc2)cc1/C=N/n1c(SCC(=O)c2ccccc2)nnc1-c1ccncc1	1035380	UMOXYSREHSEGKA-LQKURTRISA-N	479.569	4.691	30	30	JJEC	
Cc1nc(-c2cc(C#N)c(SCCNS(=O)(=O)c3cccc(C(F)(F)F)c3)nc2C)cs1	8629495	PZBYWXBMHCEMFG-UHFFFAOYSA-N	498.577	4.783	30	30	JJEC	
CC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1C=CC1=C(O)CC(C)(C)CC1=O	2265276217	WKPTXEACONHIHN-UHFFFAOYSA-N	455.894	4.963	30	30	JJEC	
CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C	96031852	RGGLGWLQXMGICO-HOERUVBCSA-N	498.563	4.638	30	30	JJEC	in-vitro
Cc1ccc2occ(C=Nc3ccc(S(=O)(=O)NC(=S)Nc4ccccc4)cc3)c(=O)c2c1	255999451	RLJHOPWJEYEDCX-UHFFFAOYSA-N	477.567	4.527	30	30	JJEC	
COCCNc1nc(NCCOC)c(/N=N/c2cccc3c2C(=O)c2ccccc2C3=O)c(C)c1C#N	31477035	YYXXGEUJUGIQRT-ULIFNZDWSA-N	498.543	4.569	30	30	JJEC	
CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	123478342	OZZXICRREQZMOQ-ANHDKODLSA-N	492.603	4.860	30	30	JJEC