smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OC)cc1	216788999	OBPHXPDZUFOXRO-UHFFFAOYSA-N	489.594	2.841	70	40	JFIB	
CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(Cl)c2)ccc1N1CCN(C)CC1	216794143	TWVMOVLXGQJQEV-UHFFFAOYSA-N	454.955	2.781	70	40	JFIB	
[N-]=[N+]=NCCOCCOCCOCCOCCOCC(=O)Oc1c(F)c(F)c(F)c(F)c1F	888086789	NITGTHWASXRERB-UHFFFAOYSA-N	487.378	2.681	70	40	JFIB	
CNS(=O)(=O)c1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1N1CCN(C)CC1	216790953	LTHUJPQJPQJHGB-UHFFFAOYSA-N	457.383	2.906	70	40	JFIB	
COC(=O)C[C@@H](CC(C)C)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	218034028	NLHOWUGICGLMIB-RCCFBDPRSA-N	456.539	2.819	70	40	JFIB	
COc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC	217524122	JGTYYGOXBQQZLB-MPWBWRNSSA-N	493.516	2.596	70	40	JFIB	biogenic
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCc3ccc(Cl)cc3)cc2)CC1	216887020	OHFQODLMRMDJFZ-UHFFFAOYSA-N	450.004	2.780	70	40	JFIB	
CC(=O)Nc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)cc1	217522438	KSIUKGHMZRYBIB-INADMSBESA-N	470.529	2.772	70	40	JFIB	
COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc1OC	217520992	HIYYJXSEASKAFG-FGJSELGCSA-N	463.490	2.587	70	40	JFIB	
CN1CCC(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1	216819167	WOTDNZCGQAQEOJ-FQEVSTJZSA-N	480.428	2.549	70	40	JFIB	
COC(=O)C[C@@H](c1cccc(O)c1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	218106054	YPFGOJCXWLUXKL-CDXJDZJCSA-N	492.528	2.527	70	40	JFIB	
COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCN(C)CC1	216784503	KRWZBYMMKOLLKO-UHFFFAOYSA-N	468.373	2.646	70	40	JFIB	
CN1CCN(C(=O)c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)cc2)CC1	216839912	MGVGTSZHODWNQH-UHFFFAOYSA-N	486.638	2.722	70	40	JFIB	
COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc1OC	217521146	HIYYJXSEASKAFG-RHQSAMMMSA-N	463.490	2.587	70	40	JFIB	biogenic
CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216786189	VNDHFWQLRSVJRY-UHFFFAOYSA-N	489.594	2.841	70	40	JFIB	
CN1CCC(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	216802400	UQQSADBLAWHXQG-UHFFFAOYSA-N	453.967	2.880	70	40	JFIB	
CC(=O)Nc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)cc1	217522352	KSIUKGHMZRYBIB-UDFVPUEDSA-N	470.529	2.772	70	40	JFIB	
O=C(c1cn(Cc2ccncc2)c(=O)c2ccccc12)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	218128301	HRIXOCFMOJEHEU-VQTJNVASSA-N	452.514	2.866	70	40	JFIB	
Cc1ccc(C(=O)NCCCc2ccccc2Cl)cc1S(=O)(=O)N1CCN(C)CC1	216858086	AEJLRRBWIPDXFM-UHFFFAOYSA-N	450.004	2.947	70	40	JFIB	
O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2	217514523	UTEXEVRNNFJJAJ-QULFXQSZSA-N	471.513	2.538	70	40	JFIB	
CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1	216839005	UHSVTUFRBAIWQH-UHFFFAOYSA-N	486.638	2.580	70	40	JFIB	
Cn1c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[C@H](c2ccccc2)C1	217565113	VPEVQZDQRBMPRM-ACIOBRDBSA-N	486.616	2.861	70	40	JFIB	
COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	218098929	QGIGXXZUOOJHCA-CDXJDZJCSA-N	492.528	2.527	70	40	JFIB	
C[C@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)NCCc4c[nH]c5ccccc45)[C@@H]4C=C[C@@]3(O4)[C@@H]12	217513766	NQFKVZDAVZCBDX-LGTHTIDUSA-N	485.540	2.920	70	40	JFIB	
O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2	217514438	UTEXEVRNNFJJAJ-LLUKFRMWSA-N	471.513	2.538	70	40	JFIB	
CN1CCC(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1	216799293	WFXQADKIYSCZHR-UHFFFAOYSA-N	480.428	2.850	70	40	JFIB	
C[C@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)NCCc4c[nH]c5ccccc45)[C@@H]4C=C[C@@]3(O4)[C@@H]12	217513688	NQFKVZDAVZCBDX-AQYWLPFTSA-N	485.540	2.920	70	40	JFIB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)cc1	217423931	RHRICZBXMVNZFJ-PKOBYXMFSA-N	479.558	2.917	70	40	JFIB	
COc1ccc2cnn(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)c(=O)c2c1OC	217955318	WXVGQKSLOIXHMC-UGCAPWQASA-N	478.593	2.835	70	40	JFIB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217403456	WNFLHMRCNSIPIT-UONOGXRCSA-N	499.365	2.937	70	40	JFIB	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc1OC	217521068	HIYYJXSEASKAFG-RBODFLQRSA-N	463.490	2.587	70	40	JFIB	biogenic
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N/N=C1\C(=O)Nc2ccccc21	95749449	DMBMXKYCQMJBCX-UHFFFAOYSA-N	491.487	2.824	70	40	JFIB	
COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1Cl	216785283	OUXKDEKUOOWOMO-UHFFFAOYSA-N	453.948	2.546	70	40	JFIB	
CN1CCN(C(=O)c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)CC1	216840751	ZBCBBXBFKJJIEV-UHFFFAOYSA-N	498.649	2.820	70	40	JFIB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCCc1ccccc1Cl	216864174	QWNUQXREHRBYOG-UHFFFAOYSA-N	450.004	2.947	70	40	JFIB	
CC1(C)N=C(N)N=C(N)N1c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)F)cc2)c(Cl)c1	43307459	NKCFSRHDUPWUSZ-UHFFFAOYSA-N	480.953	2.755	70	40	JFIB	
COC(=O)C[C@@H](c1ccccc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	217988327	AVQVHWUIBNOFEC-DSKINZAPSA-N	476.529	2.821	70	40	JFIB	
COC(=O)C[C@@H](c1ccsc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	217997156	QWDBKCCOHAZDKH-WDYCEAGBSA-N	482.558	2.883	70	40	JFIB	
COC(=O)C[C@H](c1cccs1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	218057647	PMMHCGNEYSCAGT-LZLYRXPVSA-N	482.558	2.883	70	40	JFIB	
CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)NCCc1c[nH]c2ccccc12	217598665	CQGMSFJCAJPPHT-NNPDTBDGSA-N	475.593	2.842	70	40	JFIB	
COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC	217524208	JGTYYGOXBQQZLB-XYQHTRRXSA-N	493.516	2.596	70	40	JFIB	biogenic
CCOC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N4[C@@H](c5ccco5)CC(=O)[C@H](C)[C@@H]4[C@]34C=C[C@H]2O4)c1	217526091	NSUJNRIEBKWESB-ZNRKGSFXSA-N	490.512	2.896	70	40	JFIB	
CN1CCC(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	216798937	LTGOFOVNEBPEOL-UHFFFAOYSA-N	450.004	2.784	70	40	JFIB	
COC(=O)C[C@H](c1ccccc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	217988243	AVQVHWUIBNOFEC-FBBABVLZSA-N	476.529	2.821	70	40	JFIB	
CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3CCN(C)CC3)c(S(=O)(=O)NC)c2)cc1	216792309	UGUSPLNDESLEMZ-UHFFFAOYSA-N	488.610	2.556	70	40	JFIB	
COC(=O)C[C@H](c1ccc(C)o1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	217949844	IFXJDPXZMUAPBH-YQVWRLOYSA-N	480.517	2.723	70	40	JFIB	
Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NC1CCN(C)CC1	216835979	PMSWCWNZESUQLC-UHFFFAOYSA-N	457.596	2.726	70	40	JFIB	
Cc1ccc(CCCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1	216879538	SOZQHKSVPRRYIO-UHFFFAOYSA-N	450.004	2.947	70	40	JFIB	
Cc1nc(N)nc(N)c1CCCOc1ccc(NC(=O)c2cccc(S(=O)(=O)F)c2)cc1	104095608	OLSJNRAHEBHTAU-UHFFFAOYSA-N	459.503	2.872	70	40	JFIB	
O=c1cc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)oc(CN2CCc3ccccc3C2)c1O	217665744	FVAHCJAUZBVLNI-GHTZIAJQSA-N	459.546	2.685	70	40	JFIB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@@H]4C(=O)N(Cc5ccc(F)cc5)C(=O)[C@@H]43)[C@H]2C(=O)N1Cc1ccc(F)cc1	217491174	ZTCYOHJEFFIATK-RXGLGVBBSA-N	462.452	2.683	70	40	JFIB	
COc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC	217523961	JGTYYGOXBQQZLB-GDNALLQQSA-N	493.516	2.596	70	40	JFIB	
CN1C(=O)N(C)C(=O)C(Cc2cccc3ccccc23)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O	217357505	PANYQTXFSOHBDO-SIKLNZKXSA-N	498.583	2.700	70	40	JFIB	
Nc1nc(N)c(CCCOc2ccc(NC(=O)c3cccc(S(=O)(=O)F)c3)cc2Cl)c(N)n1	100459179	SBPDBWUDZCWVTG-UHFFFAOYSA-N	494.936	2.799	70	40	JFIB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(Br)cc1	216787519	MUESHDPJYLOUAI-UHFFFAOYSA-N	468.373	2.646	70	40	JFIB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1Cc1ccc(F)cc1)[C@H]1C(=O)N(Cc2ccc(F)cc2)C(=O)[C@@H]31	217491249	ZTCYOHJEFFIATK-GFJXEVPCSA-N	462.452	2.683	70	40	JFIB	
CN(Cc1ccccc1)Cc1c(O)c(=O)cc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)n1C	217558724	AZOVDONMMZHDQV-LEWJYISDSA-N	460.578	2.504	70	40	JFIB	
COC(=O)C[C@H](c1cccc(O)c1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	218105977	YPFGOJCXWLUXKL-YRISNDGFSA-N	492.528	2.527	70	40	JFIB	
COc1ccc2cnn(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)c(=O)c2c1OC	217955252	WXVGQKSLOIXHMC-PDFGSZSQSA-N	478.593	2.835	70	40	JFIB	
CN1CCC(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1	216799639	XYLAXGLAXZPDTG-UHFFFAOYSA-N	472.449	2.983	70	40	JFIB	
COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	216795895	IHOFSKIITRNPCY-UHFFFAOYSA-N	467.613	2.556	70	40	JFIB	
CN1CCN(C(=O)c2ccc(NC(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1	216807066	XWTJCNAGOLLEGT-UHFFFAOYSA-N	499.420	2.640	70	40	JFIB	
CNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1N1CCN(C)CC1	216790891	XJDQJJRZEGFFDN-UHFFFAOYSA-N	457.383	2.906	70	40	JFIB	
CNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1N1CCN(C)CC1	216791086	ILFUPMCHCRLNGE-UHFFFAOYSA-N	456.490	2.618	70	40	JFIB	
COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OC)cc1Cl	216788305	NJBOBSPLWOOQJY-UHFFFAOYSA-N	453.948	2.546	70	40	JFIB	
CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1N1CCN(C)CC1	216793837	FXSUMSIEEDHSKY-UHFFFAOYSA-N	481.416	2.751	70	40	JFIB	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc1OC	217520897	HIYYJXSEASKAFG-XIXAVDCQSA-N	463.490	2.587	70	40	JFIB	
CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N2[C@@H](c3ccco3)CC(=O)[C@H](C)[C@@H]24)c1	217525910	NSUJNRIEBKWESB-GTJAPUBVSA-N	490.512	2.896	70	40	JFIB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCN(C)CC2)cc1Cl	216811749	ADBHWLFKWXQRAX-UHFFFAOYSA-N	480.030	2.792	70	40	JFIB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCN(C)CC3)c(C)c2)cc1	216836850	XOJNZTUFCRJLTH-UHFFFAOYSA-N	461.584	2.784	70	40	JFIB	
COC(=O)C[C@H](c1ccsc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	217997064	QWDBKCCOHAZDKH-KVSKMBFKSA-N	482.558	2.883	70	40	JFIB	
CC(C)c1ccc(CC2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1	217359871	PLMGNFGJYYANFF-RBBKRZOGSA-N	490.604	2.670	70	40	JFIB	
CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C)c(Cl)c2)ccc1N1CCN(C)CC1	216793964	PUTTUSWHEPWGRK-UHFFFAOYSA-N	450.992	2.951	70	40	JFIB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2ccccc2)cc1C	216813978	XZDKYYVOQVUUII-UHFFFAOYSA-N	459.612	2.795	70	40	JFIB	
Nc1nc(N)c(CCCCc2ccc(NC(=O)c3cccc(S(=O)(=O)F)c3)cc2)c(N)n1	104103977	QYZYHLNTYLOJTJ-UHFFFAOYSA-N	458.519	2.699	70	40	JFIB	
C[C@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)NCCc4c[nH]c5ccccc45)[C@H]4C=C[C@@]3(O4)[C@@H]12	217513850	NQFKVZDAVZCBDX-JKQQIWBVSA-N	485.540	2.920	70	40	JFIB	
COC(=O)C[C@@H](c1ccc(C)o1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	217949919	IFXJDPXZMUAPBH-SCTDSRPQSA-N	480.517	2.723	70	40	JFIB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NC1CCN(C)CC1)Cc1ccccc1	216815359	MWFYACLAHTUMHF-UHFFFAOYSA-N	466.003	2.750	70	40	JFIB	
COc1cc(C(=O)Nc2ccc(N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)nc2)cc2c1OCCO2	217552086	BJRDRSSDQQPRFB-FUHWJXTLSA-N	474.517	2.899	70	40	JFIB	
O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc2c1-c1c(cc(S(=O)(=O)Cl)cc1[N+](=O)[O-])C2	95707960	HBKPWVYEMVHUER-UHFFFAOYSA-N	453.237	2.929	70	40	JFIB	
Cc1cc(S(=O)(=O)F)ccc1NC(=O)NCc1ccc(N2C(=N)NC(=N)NC2(C)C)cc1	104170186	YUIJNAIFBBBPRS-UHFFFAOYSA-N	461.523	2.580	70	40	JFIB	
COc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1	217519181	IAGRGOOFTYDHQB-MTQWNXOMSA-N	463.490	2.587	70	40	JFIB	biogenic
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2ccccc2)cc1Cl	216781726	HGXPVSURDRMGKL-UHFFFAOYSA-N	466.003	2.704	70	40	JFIB	
CN1CCC(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)CC1	216803156	PPDSHEFDTQJWCB-UHFFFAOYSA-N	453.967	2.880	70	40	JFIB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCN(C)CC3)cc2)cc1Cl	216833673	OSXVDCWPQKPYNK-UHFFFAOYSA-N	467.975	2.739	70	40	JFIB	
COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1	217519268	IAGRGOOFTYDHQB-UEOMBKFZSA-N	463.490	2.587	70	40	JFIB	biogenic
Cc1ccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216871822	TYISOJGGMNIUPE-UHFFFAOYSA-N	450.004	2.947	70	40	JFIB	
COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217459990	XNHAYVGJWRCDTD-UONOGXRCSA-N	454.914	2.827	70	40	JFIB	
COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC	217524046	JGTYYGOXBQQZLB-HPSBNLBRSA-N	493.516	2.596	70	40	JFIB	
COC(=O)C[C@H](c1ccc(O)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	218098842	QGIGXXZUOOJHCA-YRISNDGFSA-N	492.528	2.527	70	40	JFIB	
CN1CCC(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)CC1	216833369	ZLZXYXSFRYYOJP-UHFFFAOYSA-N	482.400	2.839	70	40	JFIB	
O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217382627	YNUZUXSMJADIBV-ZDXQCDESSA-N	471.557	2.601	70	40	JFIB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCN(C)CC3)c(Cl)c2)cc1	216838398	UDLBMHKGWNQNEV-UHFFFAOYSA-N	467.975	2.739	70	40	JFIB	
CCOC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N2[C@@H](c3ccco3)CC(=O)[C@H](C)[C@@H]24)c1	217525997	NSUJNRIEBKWESB-VBMNEBFGSA-N	490.512	2.896	70	40	JFIB	
Cc1cccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1	216871890	GZEFHWDROGHTNZ-UHFFFAOYSA-N	450.004	2.947	70	40	JFIB	
CN1CCC(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1	216819134	WOTDNZCGQAQEOJ-HXUWFJFHSA-N	480.428	2.549	70	40	JFIB	
CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N4[C@@H](c5ccco5)CC(=O)[C@H](C)[C@@H]4[C@]34C=C[C@H]2O4)c1	217526174	NSUJNRIEBKWESB-SXOQNKCWSA-N	490.512	2.896	70	40	JFIB	
Cc1ccc(C(=O)NCCCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCN(C)CC1	216858130	LKRTXVTWPUTTPH-UHFFFAOYSA-N	450.004	2.947	70	40	JFIB	
O=Cc1ccc(C(=O)NCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1	575629378	TZCKVEZMOMYKNG-UHFFFAOYSA-N	475.366	2.953	70	40	JFIB	
CC1(C)NC(=N)NC(=N)N1c1cc(Cl)cc(CCNC(=O)Nc2ccc(S(=O)(=O)F)cc2)c1	104169431	WAKOKNCLFBIIGW-UHFFFAOYSA-N	495.968	2.967	70	40	JFIB	
CCOc1ccc(N(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	216813627	IIAYBTUXYAYTNJ-UHFFFAOYSA-N	475.611	2.808	70	40	JFIB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1	216840552	YZKPIEKWGNVSKM-UHFFFAOYSA-N	486.638	2.676	70	40	JFIB	
COc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)C2CCCCC2)cc1Cl	216811586	SQHUGNNVZSSSNC-UHFFFAOYSA-N	458.024	2.882	70	40	JFIB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(C(F)(F)F)cc1	216787911	IAEIHQFLMFLIGQ-UHFFFAOYSA-N	457.474	2.902	70	40	JFIB	
C[C@@H](CC(=O)Nc1ccc(S(=O)(=O)F)cc1)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1	43300334	YZCBVINJGMGRIK-ZDUSSCGKSA-N	460.535	2.663	70	40	JFIB	
O=C(CCc1cn(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCOCC1	217529503	UHOMZOPUEBCZFO-RBBKRZOGSA-N	460.578	2.671	70	40	JFIB	
CN1CCC(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1	216801931	RXDNCHWUGQIGRF-UHFFFAOYSA-N	480.428	2.850	70	40	JFIB	
COC(=O)C[C@@H](c1cccs1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	218057707	PMMHCGNEYSCAGT-JZXOWHBKSA-N	482.558	2.883	70	40	JFIB	
O=C(CCOCCOCCON1C(=O)c2ccccc2C1=O)Oc1c(F)c(F)c(F)c(F)c1F	575628882	FPEOLGWDOTVHCO-UHFFFAOYSA-N	489.349	2.939	70	40	JFIB	
O=C1c2cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)Cl)cc2[N+](=O)[O-]	95707958	YZTSDYIBTIKQHY-UHFFFAOYSA-N	467.220	2.569	70	40	JFIB	
CN1CCC(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1	216799469	WSKOWUCVXJSFPJ-UHFFFAOYSA-N	494.455	2.893	70	40	JFIB	
O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H]1C=C[C@H]2[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	217491337	ZTCYOHJEFFIATK-LYSZKAAZSA-N	462.452	2.683	70	40	JFIB	
CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(OC)c(Cl)c2)ccc1N1CCN(C)CC1	216794583	UGOVUYZPSGQCET-UHFFFAOYSA-N	466.991	2.651	70	40	JFIB	
O=S(=O)(F)c1cc(S(=O)(=O)Nc2ccccc2I)ccc1F	1776011266	YLACJXSAPSFQFM-UHFFFAOYSA-N	459.233	2.889	70	40	JFIB	
COc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)Cc2ccccc2)cc1Cl	216811400	SUWGSVDEHVIVGA-UHFFFAOYSA-N	466.003	2.750	70	40	JFIB	
Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	216844002	QGIVCVODKGPZKI-UHFFFAOYSA-N	457.581	2.702	70	40	JFIB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCCc1ccc(Cl)cc1	216864204	ZEDCVORLZIJULN-UHFFFAOYSA-N	450.004	2.947	70	40	JFIB	
CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)NCCn1ccc2ccccc21	217862643	QWSXFQXBFVYRHB-HWHXTQLESA-N	475.593	2.773	70	40	JFIB	
CN1CCC(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)CC1	216837427	WUJSBRNFYSWRAS-UHFFFAOYSA-N	463.987	2.681	70	40	JFIB	
COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCN(C)CC1	216784902	IRPAGHARMBFXRL-UHFFFAOYSA-N	457.474	2.902	70	40	JFIB	
Cc1cccc(CCCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1	216879606	GAUNQTRMVKSNQU-UHFFFAOYSA-N	450.004	2.947	70	40	JFIB	
CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)cc1	217522268	KSIUKGHMZRYBIB-ANNHOSHMSA-N	470.529	2.772	70	40	JFIB	biogenic
COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)c1	217426015	XXPHUUGKFXRLDK-PKOBYXMFSA-N	479.558	2.917	70	40	JFIB	
COC(=O)C[C@H](CC(C)C)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	218033955	NLHOWUGICGLMIB-OKZBNKHCSA-N	456.539	2.819	70	40	JFIB	
O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217802673	GEYAUXNHGCHBAD-FUHWJXTLSA-N	458.543	2.933	70	40	JFIB	
CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)CCCNC(=O)OCc2ccccc2)O1	217360370	WRZCTNADBXUVGP-QNDFHXLGSA-N	479.526	2.633	70	40	JFIB	
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCc3ccccc3Cl)cc2)CC1	216886964	NZICUZYVEDYYEQ-UHFFFAOYSA-N	450.004	2.780	70	40	JFIB	
CC1(C)N=C(N)N=C(N)N1c1ccc(OCCOc2ccc(S(=O)(=O)F)cc2)c(Cl)c1	44201890	MHFIVUKREFWNBG-UHFFFAOYSA-N	469.926	2.642	70	40	JFIB