smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc1C(F)(F)F	20230309	MQXWLZGBTOVAGC-UHFFFAOYSA-N	515.414	4.522	30	30	KJEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COS(=O)(=O)O)OS(=O)(=O)O	111906276	NPRMOGCTZRQUFS-QJRAZLAKSA-N	516.675	4.575	30	30	KJEC	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21	102210419	YUVSZTHGPGQBCL-BCPHHHDYSA-N	605.779	4.925	30	30	KJEC	in-vitro
C[N+](C)(C)CCCN(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)C(F)(F)F	150364717	HBCIQEOSBTUVDJ-UHFFFAOYSA-O	657.363	4.766	30	30	KJEC	
CCN1/C(=C\C=C\c2n(CC)c3ccc(C#N)cc3[n+]2CC)N(CCCCS(=O)(=O)O)c2cc(C#N)ccc21	2512191	YWYCGJBGMVFFMH-UHFFFAOYSA-O	545.689	4.581	30	30	KJEC	
CNS(=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	103823847	ZGKQZNCLVBOAST-UHFFFAOYSA-N	513.169	4.503	30	30	KJEC	
N/C(=N\S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1)c1ccncc1	20413177	JMRICFZLOMKCSR-UHFFFAOYSA-N	501.735	4.837	30	30	KJEC	
COc1ccc(C(O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1	100115943	FNFXANFTPUGDMK-IZLXSDGUSA-N	583.703	4.976	30	30	KJEC	
O=P(O)(O)OC[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	111904086	ZAAFLQNFGSTNRW-VKHMYHEASA-N	574.120	4.856	30	30	KJEC	
O=C(NC[C@@H](OC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F	136360714	NAEIJMBSQQFJIL-MRVPVSSYSA-N	591.223	4.885	30	30	KJEC	
CCOC(=O)[C@H](C#N)[C@H](C#N)c1ccc(N(CCOC(=O)c2ccccc2)CCOC(=O)c2ccccc2)cc1	103844531	RBSBTQHUNDPDQR-VSGBNLITSA-N	539.588	4.517	30	30	KJEC	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4cnc(/N=C/N(C)C)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	223724869	HDOPDLXQWWZJIN-OHXXADQQSA-N	608.699	4.722	30	30	KJEC	
CCOC(=O)[C@H](C#N)[C@@H](C#N)c1ccc(N(CCOC(=O)c2ccccc2)CCOC(=O)c2ccccc2)cc1	103844520	RBSBTQHUNDPDQR-WUFINQPMSA-N	539.588	4.517	30	30	KJEC	
O=S(=O)(Nc1cc(NS(=O)(=O)c2ccc(F)cc2F)cc(C(F)(F)F)c1)c1ccc(F)cc1F	8626480	FFBSQENFPXTDRD-UHFFFAOYSA-N	528.427	4.863	30	30	KJEC	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	2265340019	NNYUDLQXONVMAY-DCTKIZFSSA-N	554.699	4.663	30	30	KJEC	
CCOc1ccccc1C(=O)NC(N(C)c1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F	95725690	VFTLCEPEHCCERJ-IBGZPJMESA-N	576.412	4.695	30	30	KJEC	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(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)C4=O	271773279	ATEBXHFBFRCZMA-DKCOGMJNSA-N	847.019	4.616	30	30	KJEC	biogenic
C=CC(=O)OCCN(C)S(=O)(=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	150643457	PIINPBJRTIJQBX-UHFFFAOYSA-N	625.297	4.987	30	30	KJEC	
CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O	95580000	GTCSIQFTNPTSLO-ZEQRLZLVSA-N	572.518	4.641	30	30	KJEC	
C=CCN1[C@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@@]2(C)C(=O)CCN(C(=O)OC(C)(C)C)C[C@@H]12	725712257	NXHWHEBIBVUEPZ-GBXOJDCZSA-N	527.706	4.968	30	30	KJEC	
CN(CC(=O)O)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	111904227	YRTGMXXBZFNZRR-YFKPBYRVSA-N	565.220	4.763	30	30	KJEC	
CCOc1ccccc1C(=O)NC(Nc1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1C)(C(F)(F)F)C(F)(F)F	95725693	SUIHYKPBNZJORS-LJQANCHMSA-N	576.412	4.979	30	30	KJEC	
COc1ccc(/C=N\NS(=O)(=O)c2ccc(-c3nc(C)oc3-c3ccc([N+](=O)[O-])cc3)cc2)cc1OC	95660879	FWQNKWPAMCVONK-YSMPRRRNSA-N	522.539	4.555	30	30	KJEC	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(I)c(/N=C/N(C)C)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	150663995	WLEOYCFXWIPSFX-XNDBAUOJSA-N	710.569	4.744	30	30	KJEC	
O=C(NC[C@H](OC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F	136360759	NAEIJMBSQQFJIL-QMMMGPOBSA-N	591.223	4.885	30	30	KJEC	
CN(CC(=O)O)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	111904224	YRTGMXXBZFNZRR-RXMQYKEDSA-N	565.220	4.763	30	30	KJEC	
COC(=O)C1=C(Nc2ccccc2F)S/C(=C/c2ccccc2OCC#C[C@@](C)(O)c2ccccn2)C1=O	1616057370	FUHUPBMOAFMNMV-UGQHRROSSA-N	530.577	4.664	30	30	KJEC	
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C(N6CCOCC6)=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2OC(C)=O)CCCC1	2265385472	QFPBHOJKCUAMIE-YFZFNLKCSA-N	525.754	4.741	30	30	KJEC	
CN(C)C=CC(=O)[C@@H](Cc1c(F)cccc1Cl)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1	2265279499	XXUYKWNKPIDRLX-QGZVFWFLSA-N	510.875	4.644	30	30	KJEC	
O=P(O)(O)OC[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	111904088	ZAAFLQNFGSTNRW-GSVOUGTGSA-N	574.120	4.856	30	30	KJEC	
C=CCN(CC(=O)OC)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	111401088	ZBFUAGPRXUDDAB-OCOZRVBESA-N	565.337	4.813	30	30	KJEC	
N#Cc1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nsc1SCC(=O)c1ccc([N+](=O)[O-])cc1	2163351	NTJGNPKNPVNMPD-UHFFFAOYSA-N	500.539	4.781	30	30	KJEC	
COc1cc(NC(=S)N/N=C/c2cc(Br)cc(Br)c2O)c(OC)cc1Cl	1048201	SYADWSOTSKEPFH-IFRROFPPSA-N	523.634	4.908	30	30	KJEC	
C=CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)C[C@H]1C(=O)OC)C(C)(C)C	118229332	MPVWHHNFEXCUQC-PCRSXPRCSA-N	603.116	4.699	30	30	KJEC	
C=CC[C@H]1CN(C(=O)[C@H](C)NC(=O)OCc2ccccc2)C[C@@]1(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	1774020933	UPBBVYGQOBOBCX-FNMAWYSCSA-N	599.684	4.744	30	30	KJEC	
CCCCCCCCCCCCCOC[C@H](C[N+](C)(C)C)OC[C@H](C[N+](C)(C)C)OC[C@H](O)C[N+](C)(C)C	111905929	APXSWEQDNPEFRQ-AYQJTBPPSA-N	548.918	4.564	30	30	KJEC	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc4c(=O)[nH]c(/N=C/N(C)C)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	100084278	ZUBAQQMPNBUDSL-KUTHMSGQSA-N	623.710	4.620	30	30	KJEC	
C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C(N6CCOCC6)=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1	2265385471	QFPBHOJKCUAMIE-XVVQCTOSSA-N	525.754	4.741	30	30	KJEC	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(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)C4=O	271773280	ATEBXHFBFRCZMA-PQLMEDGWSA-N	847.019	4.616	30	30	KJEC	biogenic
COc1ccc(C(OC[C@H]2O[C@@H](n3c(Br)nc4c(=O)[nH]c(/N=C/N(C)C)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	150361927	XXDFVWOBFPTORP-IFGJTECTSA-N	703.594	4.778	30	30	KJEC	
CCOC(=O)[C@@H](C#N)[C@H](C#N)c1ccc(N(CCOC(=O)c2ccccc2)CCOC(=O)c2ccccc2)cc1	103844525	RBSBTQHUNDPDQR-IZLXSDGUSA-N	539.588	4.517	30	30	KJEC	
O=S(=O)(OS(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	111901157	DMRUAQMVQHUQQD-UHFFFAOYSA-N	582.181	4.514	30	30	KJEC	
C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6CC[C@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12	2048465565	SCLLZBIBSFTLIN-INOGPEIASA-N	600.645	4.706	30	30	KJEC	
CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	71973129	JPFBGPYMGJGHGN-CENSZEJFSA-N	502.595	4.654	30	30	KJEC	in-vitro
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21	575232648	YUVSZTHGPGQBCL-IRIAEZMCSA-N	605.779	4.925	30	30	KJEC	in-vitro
N#Cc1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nsc1SCC(=O)c1cccc([N+](=O)[O-])c1	2163356	ILFYWFUWZNYSDQ-UHFFFAOYSA-N	500.539	4.781	30	30	KJEC	
N=Nc1cc(-c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c2ccccc2c1N/N=C1/C(=O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21	223510415	WLNRUICCCKDMJH-NPPYXBDUSA-N	772.773	4.690	30	30	KJEC	
CCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1	2242137808	WJPQOZUUJHIDCH-UHFFFAOYSA-N	599.692	4.822	30	30	KJEC	
C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C(N6CCOCC6)=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2OC(C)=O)CCCC1	2265385470	QFPBHOJKCUAMIE-PXYBVHBPSA-N	525.754	4.741	30	30	KJEC	
CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOP(=O)(O)O	100057060	GPGULEOZHQSGDG-UHFFFAOYSA-N	564.653	4.551	30	30	KJEC	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OS(=O)(=O)c2ccccc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1	150346578	CHRQCXVIPTUAFE-JBIUIVRGSA-N	729.764	4.841	30	30	KJEC	
CNCC(=O)OCc1cccnc1N(C)C(=O)O[C@H](C)[n+]1cnn(C[C@@](O)(c2cc(F)ccc2F)[C@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1	195995096	RSWOJTICKMKTER-MELYXTHRSA-N	717.779	4.585	30	30	KJEC	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21	97978093	YUVSZTHGPGQBCL-PDFAZYTLSA-N	605.779	4.925	30	30	KJEC	in-vitro
N/C(=N\S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1)c1cccnc1	20413171	OUUWWIAGYLCKIF-UHFFFAOYSA-N	501.735	4.837	30	30	KJEC	
Cc1ccc(S(=O)(=O)O[C@@H]([C@@H]2CCCN2C(=O)OC(C)(C)C)[C@@H](C)C(=O)OCc2ccccc2)cc1	382039774	HZLKMLDSYIJZET-FGCOXFRFSA-N	517.644	4.848	30	30	KJEC	
O=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	141753929	NIKYAXWJPSOKTP-UHFFFAOYSA-N	500.126	4.841	30	30	KJEC	
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	100310629	UOALIJJTQGHCBM-UHFFFAOYSA-N	610.870	4.829	30	30	KJEC	
CCCCCCCCCCCCCOC[C@H](C[N+](C)(C)C)OC[C@@H](C[N+](C)(C)C)OC[C@H](O)C[N+](C)(C)C	111905924	APXSWEQDNPEFRQ-MJSOWUPRSA-N	548.918	4.564	30	30	KJEC	
CC(C)(C)C(=O)OC[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](C=O)OC(=O)C(C)(C)C	100089392	LUCIQCKTVWPUIY-BQJUDKOJSA-N	600.746	4.606	30	30	KJEC	
CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(N)=O)c4ccccn4)ccc3n2C)cc1	220333936	QQTDTILRFNZOGU-UHFFFAOYSA-N	598.708	4.525	30	30	KJEC	in-vitro
COc1cc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1NCCC#N	31351535	UUELCUSRXBMTAG-WCWDXBQESA-N	506.273	4.973	30	30	KJEC	
CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	111868571	HYZLLJKTXYYLDT-UHFFFAOYSA-N	660.886	4.500	30	30	KJEC	
CCOC(=O)c1ccc(N2CCOCC2)c(/N=C/c2cc(Br)cc(Br)c2O)c1	1037225	KFKDNPFWTSCXLQ-FSJBWODESA-N	512.198	4.681	30	30	KJEC	
CCCCCCCC/C=C/CCCCCCCC(=O)NC[C@H](C)OC(=O)[C@H](CC(=O)O)S(=O)(=O)O	137048863	GDWGSSJJHUBFBD-DLPCIYJJSA-N	519.701	4.803	30	30	KJEC	
CC(=O)Nc1ccc(C(=C2C=CC(CCN)(CCN)C=C2)c2c(S(=O)(=O)O)c(S(=O)(=O)O)cc3ccccc23)c(/N=C(/C)O)c1	223749028	ZPOQKRDPIOQCQN-UHFFFAOYSA-N	654.767	4.511	30	30	KJEC	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(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)C4=O	271773284	ATEBXHFBFRCZMA-SYKFDVHLSA-N	847.019	4.616	30	30	KJEC	biogenic
OCCN(CCO)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100530939	MOUDFVMYURTYQA-UHFFFAOYSA-N	551.237	4.673	30	30	KJEC	
O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12	2142305	DJPZVJBWLRVGNL-UHFFFAOYSA-N	501.334	4.913	30	30	KJEC	
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H](OP(=O)(O)O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC	150350427	QLAZNNNXRFUOQM-XQJZMFRCSA-N	790.866	4.604	30	30	KJEC	
COC(=O)[C@@](O)(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F	95725708	UKCPSLPPPBZKKU-KRWDZBQOSA-N	532.359	4.581	30	30	KJEC	
CCN(CCCCNC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)c1ccc2c(=O)[nH][nH]c(=O)c2c1	238790047	JSEWGWPMIFTGAC-BCYVAKSSSA-N	619.807	4.635	30	30	KJEC	
CCCCCCCc1cc(O)cc(OC(=O)c2c(CCCCCCC)cc(O)cc2O[C@@H]2O[C@H]([C@@H](O)CO)[C@H](O)[C@H]2O)c1	14088814	MPAXORHHSMKMHV-YCHMMYGPSA-N	604.737	4.522	30	30	KJEC	
C[N+](CCO)(CCO)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111486273	RWLNANRAXMBRET-UHFFFAOYSA-N	566.272	4.817	30	30	KJEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)O	111901825	CNIGBCBFYDWQHS-OKFWSBNLSA-O	505.786	4.855	30	30	KJEC	
COc1ccc(C(OC[C@H]2O[C@@H](n3ncc4c(/N=C/N(C)C)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	101151041	JFRAWWBLSIRPMG-GJJFTSFMSA-N	608.699	4.722	30	30	KJEC	
COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4	225652224	OJUPEBBWFNRGSQ-DJDATSNHSA-N	793.899	4.763	30	30	KJEC	
CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@H](O)CNCCNCCNCCN	60258655	DANIXADHBKGCBH-MUUNZHRXSA-N	528.867	4.906	30	30	KJEC	
Cc1ccc(C(=O)N[C@@H]2C(=O)[N@@+]3([O-])[C@@H](C(=O)OC(c4ccccc4)c4ccccc4)C(C)(C)S[C@H]23)cc1	585138940	BGRMBIBCGMDWSV-QDWJFAQSSA-N	516.619	4.501	30	30	KJEC	
Cc1ccc(S(=O)(=O)NN=C2CC(C)(C)N(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C(C)(C)C2)cc1[N+](=O)[O-]	8426915	MEIVWHALKPNDAH-UHFFFAOYSA-N	564.730	4.877	30	30	KJEC	
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)cc1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2	4097954	WWZMXEIBZCEIFB-ACAXUWNGSA-N	598.692	4.736	30	30	KJEC	in-vitro
OCCNCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100123496	AFNLZEWJLHEBLO-UHFFFAOYSA-N	507.184	4.968	30	30	KJEC	
CCOC(=O)[C@@H](C#N)[C@@H](C#N)c1ccc(N(CCOC(=O)c2ccccc2)CCOC(=O)c2ccccc2)cc1	103844514	RBSBTQHUNDPDQR-NSOVKSMOSA-N	539.588	4.517	30	30	KJEC	
C[C@@H](O[C@@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	27428708	ATALOFNDEOCMKK-CFGAKRJMSA-N	534.432	4.952	30	30	KJEC	in-vivo
C=CCN1[C@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@]2(C)C(=O)CCN(C(=O)OC(C)(C)C)C[C@@H]12	725712258	NXHWHEBIBVUEPZ-WAHOFHFDSA-N	527.706	4.968	30	30	KJEC	
COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@](C)(CC[C@H]4N(C)C(=O)C(C#N)(C#N)C[C@]34C)[C@]1(C)CC2	725425358	GSPBRPCFUUXESQ-AEVWGWBDSA-N	519.686	4.968	30	30	KJEC	
COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](C#N)[C@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4	1857792974	OJUPEBBWFNRGSQ-UYASMVLMSA-N	793.899	4.763	30	30	KJEC	
CCCCCCCC/C=C/CCCCCCCC(=O)NC[C@@H](C)OC(=O)[C@H](CC(=O)O)S(=O)(=O)O	137048814	GDWGSSJJHUBFBD-CUCSWSTBSA-N	519.701	4.803	30	30	KJEC	
CCOc1ccccc1C(=O)NC(Nc1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1C)(C(F)(F)F)C(F)(F)F	95725694	SUIHYKPBNZJORS-IBGZPJMESA-N	576.412	4.979	30	30	KJEC	
C=CCN1[C@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@]2(C)C(=O)CCN(C(=O)OC(C)(C)C)C[C@H]12	725712256	NXHWHEBIBVUEPZ-CQUCHYGKSA-N	527.706	4.968	30	30	KJEC	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21	97978095	YUVSZTHGPGQBCL-SLLJKISSSA-N	605.779	4.925	30	30	KJEC	in-vitro
CCOc1ccccc1C(=O)NC(N(C)c1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F	95725689	VFTLCEPEHCCERJ-LJQANCHMSA-N	576.412	4.695	30	30	KJEC	
COc1cc(C=Nc2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)cc(OC)c1OC	254749025	KEGCVQVZZJQZTF-UHFFFAOYSA-N	506.374	4.993	30	30	KJEC	
O=S(=O)(/N=C(\NNS(=O)(=O)c1ccc(Cl)cc1)N1CCCC1)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1	95747912	KGNMOWHSRHQNMI-UHFFFAOYSA-N	659.137	4.897	30	30	KJEC	
C#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6CC[C@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12	1965897169	HQVNRYKTWPMSGZ-LLXWCGCWSA-N	582.655	4.567	30	30	KJEC	
C=CCN1[C@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@@]2(C)C(=O)CCN(C(=O)OC(C)(C)C)C[C@H]12	725712259	NXHWHEBIBVUEPZ-ZUHGBKBGSA-N	527.706	4.968	30	30	KJEC	
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC	95539567	QJJXYPPXXYFBGM-JMASVDBLSA-N	804.031	4.639	30	30	KJEC	
CN(C)C=CC(=O)[C@H](Cc1c(F)cccc1Cl)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1	2265279498	XXUYKWNKPIDRLX-KRWDZBQOSA-N	510.875	4.644	30	30	KJEC	
CCCCCCCCCCCCCOC[C@H](C[N+](C)(C)C)OC[C@@H](C[N+](C)(C)C)OC[C@@H](O)C[N+](C)(C)C	256075783	APXSWEQDNPEFRQ-RWSKJCERSA-N	548.918	4.564	30	30	KJEC	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5C(=O)C[C@@]43C)[C@H]2[C@@]1(C)O	257385714	BHHKBYFDFSIXJN-KNEIXNTNSA-N	500.676	4.562	30	30	KJEC	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O	111901823	CNIGBCBFYDWQHS-MQCQLYSJSA-O	505.786	4.855	30	30	KJEC	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)cc3Cl)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	8636864	QSUNQFVMCMSJSW-JQAMDZJQSA-N	526.211	4.542	30	30	KJEC	
O=S(=O)(N/C(O)=N/c1nc(N2CCCCC2)ncc1S(=O)(=O)c1ccc(Cl)cc1)Oc1ccc(Cl)cc1Cl	95696367	NMWLLBNZIDJVCN-UHFFFAOYSA-N	620.924	4.719	30	30	KJEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COS(=O)(=O)O)OS(=O)(=O)O	111906280	NPRMOGCTZRQUFS-GDCKJWNLSA-N	516.675	4.575	30	30	KJEC	
CCCCCCCC/C=C/CCCCCCCC(=O)NC[C@@H](C)OC(=O)[C@@H](CC(=O)O)S(=O)(=O)O	111481180	GDWGSSJJHUBFBD-LLZSMSLNSA-N	519.701	4.803	30	30	KJEC	
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)=[N+]1[B-]2(F)F	606303598	VUFDIEDTPCWBGQ-UHFFFAOYSA-N	550.418	4.939	30	30	KJEC	
CONc1nc(/N=C/N(C)C)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1	150354625	ISQZVXJQVAPOPG-ZNWPDXNHSA-N	653.740	4.695	30	30	KJEC	
N/C(=N\S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1)c1ccccn1	20413173	XFLUFRREFGADCT-UHFFFAOYSA-N	501.735	4.837	30	30	KJEC	
O=P(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(ON(CCO)CCO)ON(CCO)CCO	150350473	UQHBROJZQLWASU-UHFFFAOYSA-N	800.343	4.582	30	30	KJEC	
CC[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@@H]1O	103598172	LLYWPLUTWPBBOB-GPYACLBNSA-N	534.715	4.831	30	30	KJEC	in-vitro
CNCC(=O)OCc1cccnc1N(C)C(=O)O[C@H](C)[n+]1cnn(C[C@@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1	195995089	RSWOJTICKMKTER-XXWQCFEWSA-N	717.779	4.585	30	30	KJEC	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5C(=O)C[C@@]43C)[C@@H]2[C@]1(C)O	257385712	BHHKBYFDFSIXJN-FCDFWUOESA-N	500.676	4.562	30	30	KJEC	biogenic
COCCN(CCOC)c1cc(NC(C)=O)c(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2C#N)cc1OC	111401351	MVVWURWLNQHWMV-CYYJNZCTSA-N	504.931	4.601	30	30	KJEC	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H]2O[C@](C)(c3ccccc3)O[C@@H]21	299754776	PVAIXHBTRMCOBL-OSFXGDLWSA-N	636.782	4.714	30	30	KJEC	
CCCCCCCC/C=C/CCCCCCCC(=O)NC[C@H](C)OC(=O)[C@@H](CC(=O)O)S(=O)(=O)O	111481185	GDWGSSJJHUBFBD-MRJFECKCSA-N	519.701	4.803	30	30	KJEC	
CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@@H](O)CNCCNCCNCCN	60258658	DANIXADHBKGCBH-NDEPHWFRSA-N	528.867	4.906	30	30	KJEC	
COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N/N=C(/C#N)C(=O)c1ccc(C(C)(C)C)cc1	2148584	WTXFDXHIONHJGH-XYGWBWBKSA-N	521.686	4.911	30	30	KJEC	
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)C(F)(F)F	100325374	IIEYFHNUKYSWAV-UHFFFAOYSA-N	575.290	4.699	30	30	KJEC	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(/N=C/N(C)C)nc(NC(=O)C(C)C)nc43)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	150663989	HUYROJQAEKXGHQ-AUFPBYONSA-N	723.831	4.941	30	30	KJEC	in-vitro
CCCCCCCCCCCCCOC[C@H](C[N+](C)(C)C)OC[C@H](C[N+](C)(C)C)OC[C@@H](O)C[N+](C)(C)C	256075782	APXSWEQDNPEFRQ-CHQNGUEUSA-N	548.918	4.564	30	30	KJEC	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O	253476101	ZHLSXNLCQSCHHR-JVQYYQIBSA-N	673.844	4.537	30	30	KJEC	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5C(=O)C[C@@]43C)[C@@H]2[C@@]1(C)O	257385715	BHHKBYFDFSIXJN-SLRXEQSPSA-N	500.676	4.562	30	30	KJEC	biogenic
O=C(NCCc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F	137738062	IWESMRLDYXNPDI-UHFFFAOYSA-N	529.224	4.917	30	30	KJEC	
COc1cc(C(=O)Nc2ccc(C(=O)NN3C(=O)CSC3=Nc3ccc(Br)cc3)cc2)cc(OC)c1OC	255964274	BFLIFNPNOPMSDH-UHFFFAOYSA-N	599.463	4.635	30	30	KJEC	
CCC[C@@H]1C(=O)N(C2CCCCC2)/C(=N\C2CCCCC2)N1[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21	102214365	QJOOVIKYGHHVEX-HZCHAWAASA-N	528.738	4.954	30	30	KJEC	
O=C(OC[C@H]1OC/C(=N\OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	95722707	ASQKIHLKOLCHRP-VLETUGBVSA-N	593.588	4.906	30	30	KJEC	
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H]([C@@H](C)[C@@H](O)/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)CC1=O)[C@H](C)C[C@@H]2OC	97974665	YXGKFJMGANONSQ-MXAXBXSDSA-N	804.031	4.639	30	30	KJEC	
CCN(CC)C(=O)CC(C)(C(=O)/C=C/c1ccc(OC)c(OC)c1)C(=O)/C=C/c1ccc(OC)c(OC)c1	210683599	UWVCYNXVZRDWSD-UNZYHPAISA-N	523.626	4.851	30	30	KJEC	
CCCCN(CCO)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	103842107	WIUXGCKDKOYUAL-UHFFFAOYSA-N	549.296	4.742	30	30	KJEC	
O=c1c(NN=Cc2ccc(F)cc2)nc2cccnc2n1CCNc1ncc(C(F)(F)F)cc1Cl	254792362	QFLQTRZORQKCQV-UHFFFAOYSA-N	505.863	4.556	30	30	KJEC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	95742741	HXHUGNKLVSZENK-UHFFFAOYSA-N	542.292	4.865	30	30	KJEC	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5C(=O)C[C@@]43C)[C@H]2[C@]1(C)O	257385713	BHHKBYFDFSIXJN-HFGKUFIFSA-N	500.676	4.562	30	30	KJEC	biogenic
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](OC(C)=O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O	575232145	LOOVNVGPMPWDBB-YGSYPGBUSA-N	847.019	4.616	30	30	KJEC	
CCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C	200245847	WZNILJZDDKVACY-RPWXAJKISA-N	502.692	4.651	30	30	KJEC	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(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)C4=O	271773275	ATEBXHFBFRCZMA-BEPPQAJESA-N	847.019	4.616	30	30	KJEC	biogenic
COC(=O)C1=C(Nc2ccccc2F)S/C(=C/c2ccccc2OCC#C[C@](C)(O)c2ccccn2)C1=O	1616057369	FUHUPBMOAFMNMV-BVONYCCWSA-N	530.577	4.664	30	30	KJEC	
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C(N6CCOCC6)=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1	605692296	QFPBHOJKCUAMIE-KRJYAXRVSA-N	525.754	4.741	30	30	KJEC	
Cc1ccc(C(=O)N[C@@H]2C(=O)[N@+]3([O-])[C@@H](C(=O)OC(c4ccccc4)c4ccccc4)C(C)(C)S[C@H]23)cc1	585138939	BGRMBIBCGMDWSV-FWWNNSIMSA-N	516.619	4.501	30	30	KJEC	
COC(=O)[C@](O)(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F	95725707	UKCPSLPPPBZKKU-QGZVFWFLSA-N	532.359	4.581	30	30	KJEC	
CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4cccc[n+]4[O-])ccc3n2C)cc1	165436335	ODWAOSMOSLZPGX-UHFFFAOYSA-N	643.745	4.841	30	30	KJEC	in-vitro
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H]2O[C@@](C)(c3ccccc3)O[C@@H]21	299754777	PVAIXHBTRMCOBL-UBHJBSOFSA-N	636.782	4.714	30	30	KJEC