smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(N[C@@H](Cc1cncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)OCc1ccccc1	204976159	REPJZVOFQKODPR-INIZCTEOSA-N	455.383	2.611	0	30	JFAC	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	19924955	WIBAMTUHRVJRNA-UHFFFAOYSA-N	461.462	2.998	0	30	JFAC	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(C)=O)CC3	38844591	SRCUCWPOTBGIQM-QYBDOPJKSA-N	477.492	2.651	0	30	JFAC	
COC(=O)c1cc(OC)c(OC)cc1N1C(=O)CC(c2cc(OC)c(OC)c(OC)c2)CC1=O	12340387	IIOBSDVOIFUGLM-UHFFFAOYSA-N	473.478	2.953	0	30	JFAC	
C[C@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(O)nc1=O	334163720	OUDQYAYIRAUNLO-NAOSLSSXSA-N	468.437	2.657	0	30	JFAC	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(C)=O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC	4165528	SASVNKPCTLROPQ-RGXPITOMSA-N	456.447	2.980	0	30	JFAC	biogenic,in-vitro
CC(C)OC(=O)Nc1ncnc2c1ncn2C[C@H](C)OC[P@@](=O)(O)OCOC(=O)OC(C)C	255966510	CEFDJALYGKEXAQ-ZDUSSCGKSA-N	489.422	2.867	0	30	JFAC	
CC(=O)O[C@H]1[C@@H]2O[C@@]23[C@@H]2CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@@H]1c1ccc(=O)oc1	118916504	KBKUJJFDSHBPPA-IKEWNLOHSA-N	458.551	2.915	0	30	JFAC	biogenic
CO[C@@]1(c2ccc(C)c(Cc3ccc(-c4ccccc4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	214498060	NDBWPAFQWREKJY-HFBCXCLPSA-N	456.560	2.587	0	30	JFAC	
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21	96029814	MRCKOKWQDZYFLT-GQUDUBOHSA-N	452.588	2.751	0	30	JFAC	
COc1cc2c(cc1OC)CC(=O)N(CCCNC[C@@H]1Cc3cc(OC)c(OC)cc31)CC2	80404700	NMQMGNXUIKUPAF-FQEVSTJZSA-N	454.567	2.968	0	30	JFAC	in-vitro
O=C(NC[C@H](O)CNc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1)c1ccc(Cl)s1	95937825	LLUVTGIXIULQSJ-GFCCVEGCSA-N	477.892	2.986	0	30	JFAC	
C[C@H](C(=O)OCN1CCOCC1)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O	100097254	YVHRNTICSJDWJI-KRWDZBQOSA-N	463.575	2.528	0	30	JFAC	
O=c1c([C@H](CN2CCOCC2)c2ccccc2Cl)nc(-c2ccccc2)nn1CN1CCOCC1	20432207	YFKWTUGRUIVHBF-JOCHJYFZSA-N	496.011	2.713	0	30	JFAC	
c1ccc2c(c1)OCCN1CCOCCOCCN(CCO2)CCOc2ccccc2OCC1	33805743	KBGDKACEOLZYIC-UHFFFAOYSA-N	472.582	2.566	0	30	JFAC	
CO[C@@]1(c2ccc(C)c(Cc3ccc(-c4ccccc4F)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	214493830	LMURKYPHVDUMPC-HFBCXCLPSA-N	474.550	2.726	0	30	JFAC	
CC1(C)O[C@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(Cl)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	96030708	QODVCCAEPMVWNP-TWQRPMJRSA-N	450.959	2.688	0	30	JFAC	in-vitro
CC(=O)O[C@@H]1[C@@H]2O[C@@]23[C@@H]2CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@@H]1c1ccc(=O)oc1	118916503	KBKUJJFDSHBPPA-AODSBIPQSA-N	458.551	2.915	0	30	JFAC	biogenic
CCCc1cnc(N2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3)CC2)nc1	12340554	SXUMRXULSGEXFG-UHFFFAOYSA-N	485.635	2.932	0	30	JFAC	
CCOC(=O)[C@@H](CCc1ccccc1)N1C(=O)[C@H]2Cc3cc(OC)c(OC)cc3CN2C(=O)[C@@H]1C	575418592	UYPPDNXTLSUNRF-MTNREXPMSA-N	480.561	2.752	0	30	JFAC	in-vitro
CN(C)CCOc1ccc(-c2nc(=c3ccc4c(c3)CCC=4N=O)c(=C3C=CNC=C3)[nH]2)cc1	1080745256	DPCXEUSDRQOOGZ-UHFFFAOYSA-N	453.546	2.906	0	30	JFAC	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	33642153	PUSZQUJVSQNJEI-BHDDXSALSA-N	478.501	2.832	0	30	JFAC	
COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(I)c3C(=O)N2)n1	575281327	YEVWKLCYLFXHFS-CYBMUJFWSA-N	491.264	2.900	0	30	JFAC	
CC(C)OC(=O)Nc1ncnc2c1ncn2C[C@@H](C)OC[P@@](=O)(O)OCOC(=O)OC(C)C	65747878	CEFDJALYGKEXAQ-CYBMUJFWSA-N	489.422	2.867	0	30	JFAC	in-vitro
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(C)=O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	8612496	SASVNKPCTLROPQ-JAPHVTHTSA-N	456.447	2.980	0	30	JFAC	biogenic
CCOc1ccc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1OCC	140786673	QLVBUUCXCRRWIP-SFHVURJKSA-N	474.535	2.824	0	30	JFAC	
CO[C@]1(c2ccc(C)c(Cc3ccc(-c4ccccc4F)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	214493770	LMURKYPHVDUMPC-PRDVQWLOSA-N	474.550	2.726	0	30	JFAC	
C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H]1CCCc2ccccc21)C1CCCCC1	223687285	XGMULQUZALBATO-QODFHFCMSA-N	468.642	2.926	0	30	JFAC	
CC1(C)O[C@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(Cl)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	96030709	QODVCCAEPMVWNP-LUILDMCDSA-N	450.959	2.688	0	30	JFAC	in-vitro
C[C@@H](C(=O)OCN1CCOCC1)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O	100097259	YVHRNTICSJDWJI-QGZVFWFLSA-N	463.575	2.528	0	30	JFAC	
CC(=O)/C=C(\C)C1=C2C(=C(C)C(=O)c3c(O)c(NC(=O)C(C)=O)c(C)c(OC(C)=O)c32)OCO1	3612944	UHRAAQOOPLHMGV-VQHVLOKHSA-N	469.446	2.874	0	30	JFAC	
N#CC(=CN1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccc(Br)cc1	6134076	FNEVRVHRKQHUTO-UHFFFAOYSA-N	450.314	2.639	0	30	JFAC	
COC(=O)c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1C	19924801	BYDNVKNMIDPGNG-UHFFFAOYSA-N	453.564	2.908	0	30	JFAC	
C[C@@]1(F)[C@@H](n2ccc(O)nc2=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	504405670	OUDQYAYIRAUNLO-ZNMLIKKZSA-N	468.437	2.657	0	30	JFAC	
Cc1cccc2c1NC(=O)C2(c1ccc(OS(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)O)cc1	4217484	URNFTLVCQLRCMN-UHFFFAOYSA-N	491.499	2.645	0	30	JFAC	in-man
O=c1c([C@@H](CN2CCOCC2)c2ccc(Cl)cc2)nc(-c2ccccc2)nn1CN1CCOCC1	20432206	CMQSQEUJSLZAMD-QHCPKHFHSA-N	496.011	2.713	0	30	JFAC	
O=S(=O)(CCS(=O)(=O)Cc1ccc(Cl)cc1)CCS(=O)(=O)Cc1ccc(Cl)cc1	2147593	KOYYMLPGLBDSFE-UHFFFAOYSA-N	499.459	2.938	0	30	JFAC	
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1CN(Cc1nc(C)c3ccccc3n1)C(=O)N2C	148513948	WMSUKXLGGYGJHO-GOSISDBHSA-N	458.570	2.658	0	30	JFAC	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C	33903538	WJOHZNCJWYWUJD-QVMHKVFHSA-N	494.531	2.938	0	30	JFAC	
CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@@H](N)C(=O)OCc1ccccc1	142203796	PIBOTYOQRWYOAN-IFMALSPDSA-N	451.523	2.609	0	30	JFAC	
CC(C)[C@@H]1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCO[C@@H]1C(C)C	25724453	KQYKAMMEDGWORJ-SZPZYZBQSA-N	486.654	2.628	0	30	JFAC	
CCN(CC)CCNC(=O)/C(=C/C1=CC(OC)(OC)C(OC)(OC)C(OC)=C1)c1ccccc1	141675948	FBJFMLNULIXPQR-OQKWZONESA-N	474.598	2.977	0	30	JFAC	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	3956772	PHIPERUMORAWER-TUNNFDKTSA-N	464.474	2.524	0	30	JFAC	in-vitro
CCC(=O)N1CC[C@@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1	113570573	MWKYMZXCGYXLPL-CYBMUJFWSA-N	450.465	2.885	0	30	JFAC	
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O	2541715	JNGZXGGOCLZBFB-LMKMVOKYSA-N	490.510	2.968	0	30	JFAC	
CCOC(=O)NC(=O)c1cn(Cc2ccccn2)c(=O)n(Cc2c(Cl)cccc2Cl)c1=O	1039295	ZWACUOWNWJFKHQ-UHFFFAOYSA-N	477.304	2.695	0	30	JFAC	
CCCS(=O)(=O)c1csc(C(=O)OC)c1NNS(=O)(=O)c1cccc(Cl)c1	2143730	NCVDLHIWPNIVGX-UHFFFAOYSA-N	452.963	2.677	0	30	JFAC	
CCOC(=O)CC[C@@H]1NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C1=O	34312232	ZZYOKQDMNGVUAU-XLNZFTOWSA-N	475.501	2.581	0	30	JFAC	
CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	253951411	UVZZDDLIOJPDKX-RKFPIQHISA-N	493.604	2.796	0	30	JFAC	
CCOC(=O)c1cnc(NNS(=O)(=O)c2ccc(Br)cc2)nc1C(F)(F)F	1027339	OSARWJJQDQUXIX-UHFFFAOYSA-N	469.239	2.740	0	30	JFAC	
COC(=O)c1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)c2cc(Cl)sc2Cl)c1	1034182	XKJINDGFZYKKSQ-ZDUSSCGKSA-N	470.334	2.811	0	30	JFAC	
O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)N2Cc3ccccc3C2=O)cc1	537799	GBKGGLHRMGPFMB-UHFFFAOYSA-N	484.578	2.915	0	30	JFAC	in-man
CCN(CC)CCNC(=O)c1coc2c1[C@](O)(NCCN(CC)CC)c1ccccc1CC2	33885525	VGEZIAUVYHYWKE-SANMLTNESA-N	456.631	2.575	0	30	JFAC	
CC(C)[C@H]1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCO[C@@H]1C(C)C	25724460	KQYKAMMEDGWORJ-FGZHOGPDSA-N	486.654	2.628	0	30	JFAC	
COC(=O)c1cnc(N2CCCN(C(=O)c3cc(C(C)(C)C)nn3C)CC2)nc1C(F)(F)F	1032130	JKPSWTNTZIMSPN-UHFFFAOYSA-N	468.480	2.666	0	30	JFAC	
O=C(CCC1=[N+]2C(=Cc3ccc(-c4ccccc4)n3[B-]2(F)F)C=C1)NCCN1C(=O)C=CC1=O	953087218	SQPWTKROCLEQAV-UHFFFAOYSA-N	462.265	2.577	0	30	JFAC	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O	256009258	WNUINBFLSUWOOM-RTJMFUJLSA-N	486.517	2.940	0	30	JFAC	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CSCCC(=O)O	95677809	XDGQFAAXMMOJNT-WMOIDQOMSA-N	450.597	2.997	0	30	JFAC	
COC(=O)c1cc2c(N3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)cccc2[nH]1	2013737	LPPRLWFUMJHAKF-UHFFFAOYSA-N	496.589	2.701	0	30	JFAC	in-vitro
COC(=O)[C@@H]1[C@H](O)[C@]2(O)c3c(OC)cc(O)cc3O[C@]2(c2ccc(OC)cc2)[C@H]1c1ccccc1	219263978	HYLOONIBWUNKDH-DSVANHEQSA-N	478.497	2.832	0	30	JFAC	
O[C@H](COc1ccc(OC(F)(F)F)cc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1	12338937	UXIIRPGHFWVEHK-ZDUSSCGKSA-N	466.382	2.956	0	30	JFAC	
CCOc1ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1OCC	140786494	QLVBUUCXCRRWIP-GOSISDBHSA-N	474.535	2.824	0	30	JFAC	
O=c1[nH]/c(=C/c2ccc(OC(F)(F)F)cc2)c(=O)[nH]/c1=C/c1ccc(OC(F)(F)F)cc1	12367890	DVUHTGXQLZVQTE-KAVGSWPWSA-N	458.314	2.518	0	30	JFAC	
[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c2O)C1=O	38609599	IHIUTOYYKWPVFZ-UHFFFAOYSA-N	462.439	2.977	0	30	JFAC	
COC(=O)c1csc(S(=O)(=O)N=[S@](C)(=O)c2ccc(C(F)(F)F)cn2)c1OC	100214841	WIKGDUBGQMABGA-HHHXNRCGSA-N	458.461	2.803	0	30	JFAC	
CC1=CCC[C@H](O)Cc2nc(co2)C(=O)N[C@H](C)C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NCC=C1	33955959	HYYZDUUXSSRJQZ-YIBNVXJJSA-N	487.597	2.869	0	30	JFAC	
O=C1N[C@H](CSCSC[C@@H]2NC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1	31331739	ZQJJEJDWFORDKH-CALCHBBNSA-N	456.549	2.660	0	30	JFAC	
O=S(=O)(NCc1ccccc1)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1	147317290	OWAMXYMYOVLIND-UHFFFAOYSA-N	479.356	2.724	0	30	JFAC	
O=C(NC[C@@H](O)CNc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1)c1ccc(Cl)s1	95937824	LLUVTGIXIULQSJ-LBPRGKRZSA-N	477.892	2.986	0	30	JFAC	
CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(CC(C)C)(C(=O)OC)C(=O)OC	38646518	WTGSJCREXITWMD-LJQANCHMSA-N	479.570	2.935	0	30	JFAC	
O=C1[C@H]2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2N1CC=Cc1ccccc1	2265276397	JMZOYLRJEOLPTP-JOCHJYFZSA-N	453.564	2.736	0	30	JFAC	
CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(CC(C)C)(C(=O)OC)C(=O)OC	38646522	WTGSJCREXITWMD-IBGZPJMESA-N	479.570	2.935	0	30	JFAC	
CCOC(=O)c1cnc(NNS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F	1027342	LNPGUOMICKQOJK-UHFFFAOYSA-N	458.340	2.996	0	30	JFAC	
CO[C@@H](C(=O)N1Cc2[nH]nc(N(C)C(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1	575440209	CABANBFIRPOJFJ-XMMPIXPASA-N	488.592	2.668	0	30	JFAC	
COc1ccc(Cc2nnc(SCC(=O)N3CCOCC3)n2-c2ccc(F)cc2)cc1OC	1033396	LWNYQYDPOZKJGZ-UHFFFAOYSA-N	472.542	2.965	0	30	JFAC	
COC(=O)c1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)n1C	1029554	QZVOBDGOZZJHFS-UHFFFAOYSA-N	468.988	2.976	0	30	JFAC	
CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc2c1CCN(C(=O)OCC)C2	8637010	QQROFJJRHPQVHS-UHFFFAOYSA-N	452.558	2.904	0	30	JFAC	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC	8648381	XSGHNCIEJHKKEX-UHFFFAOYSA-N	453.498	2.602	0	30	JFAC	
CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)c(Cl)c1	8616677	STQPFCQJDSYPFG-UHFFFAOYSA-N	485.990	2.967	0	30	JFAC	
COc1cc(C=NNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1O	254677389	IKKHWVQMANATLA-UHFFFAOYSA-N	451.932	2.605	0	30	JFAC	
COc1ccccc1OC[C@H]1SCCN1C(=O)CC(=O)N1CCN(Cc2ccccc2)CC1	49625438	BNEBCADXOCKVTG-RUZDIDTESA-N	469.607	2.710	0	30	JFAC	
FC(F)(F)c1ccnc(N2CCN(C(=S)Nc3ccccc3N3CCOCC3)CC2)n1	1023350	IDXOLSQNEKPFGE-UHFFFAOYSA-N	452.506	2.851	0	30	JFAC	
C[C@@]1(Cl)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O	149109871	QUSIDKWVBPQGDG-PDKZGUECSA-N	484.892	2.514	0	30	JFAC	
O=S(=O)(CS(=O)(=O)NCCc1ccc(Cl)cc1)NCCc1ccc(Cl)cc1	8616659	SEFPEALVYYRONL-UHFFFAOYSA-N	451.397	2.575	0	30	JFAC	
COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)cc1	8636595	MGDAGQXPTPFMJQ-CQSZACIVSA-N	484.456	2.915	0	30	JFAC	
O=C(O)[C@H](CS)N(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	222979406	BGUBXAXIPFKBPF-AWEZNQCLSA-N	453.345	2.841	0	30	JFAC	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@H](NC(C)=O)CC3	38844590	SRCUCWPOTBGIQM-DWXRJYCRSA-N	477.492	2.651	0	30	JFAC	
CC(C)[C@@H]1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCO[C@H]1C(C)C	256109112	KQYKAMMEDGWORJ-VXKWHMMOSA-N	486.654	2.628	0	30	JFAC	
O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2COCCN12	1772768893	LEQYOJZXHSOSPF-RTWAWAEBSA-N	465.506	2.838	0	30	JFAC	
Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3c4cc5c(cc4CC[C@H]3[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)OCO5)cc1	2265351507	CTUDNZFWUABWGK-SLQOTBCZSA-N	487.574	2.611	0	30	JFAC	
CCOC(=O)Oc1ccc(CCNC(=O)[C@@H](CCSC)NC(C)=O)cc1OC(=O)OCC	3872346	ZLVMAMIPILWYHQ-MRXNPFEDSA-N	470.544	2.674	0	30	JFAC	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1	39166845	ZAUYNTYUSYJZRN-RTJMFUJLSA-N	486.517	2.940	0	30	JFAC	in-vitro
Cc1cccc(C)c1N1CCN(CN2C(=O)C(=Cc3ccc4c(c3)OCO4)NC2=S)CC1	1386661	HHCVLWVGRUAEST-UHFFFAOYSA-N	450.564	2.869	0	30	JFAC	
Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)NC1=C(Cl)N(C)CO1)OCO2	238790423	JBACHGJNJDGFGL-UHFFFAOYSA-N	456.929	2.774	0	30	JFAC	
COc1ccc(COC(=O)C2=C(C)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1	39333065	HLIWWMJJSNLIOK-NFBKMPQASA-N	452.532	2.655	0	30	JFAC	
COc1ccc(S(C)(=O)=O)cc1C(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	31274532	HAJTXSJCRLTGNH-UHFFFAOYSA-N	485.528	2.670	0	30	JFAC	
O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccc(F)cc3CSc3ccccc32)[C@@H]2COCCN12	1772768906	XYMFWSVWUKHXBM-RTWAWAEBSA-N	465.506	2.838	0	30	JFAC	
CC1(C)CC[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O1	34500328	JWXMXJQGIRXWDG-ZPEWUMIJSA-N	462.627	2.900	0	30	JFAC	in-vitro
CC(C)(O)c1cc2nn(CCS(C)(=O)=O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1	1857790146	OQAMEEFUUFJZRS-UHFFFAOYSA-N	470.473	2.974	0	30	JFAC	
O=C1[C@@H]2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2N1CC=Cc1ccccc1	2265276398	JMZOYLRJEOLPTP-QFIPXVFZSA-N	453.564	2.736	0	30	JFAC	
CC(=O)OCc1c(B(O)OC(C)(C)C(C)(C)O)cccc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O	2265362112	LWUBMGGDCOXKDU-UHFFFAOYSA-N	496.413	2.590	0	30	JFAC	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(C)=O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC	8612497	SASVNKPCTLROPQ-FJGOKHBRSA-N	456.447	2.980	0	30	JFAC	biogenic
COc1ccc(COC(=O)C2=C(C)CS[C@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1	39333066	HLIWWMJJSNLIOK-OFNKIYASSA-N	452.532	2.655	0	30	JFAC	
O=S(=O)(O)c1ccccc1-c1ccc(-c2nncc(-c3ccccc3S(=O)(=O)O)n2)nc1	220449219	KJFOOHKLNVBRLU-UHFFFAOYSA-N	470.488	2.761	0	30	JFAC	
CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CC)c3C2=O)ccc1OC	147302385	PDKKGQXAFYSNNK-KRWDZBQOSA-N	474.535	2.824	0	30	JFAC	
COc1ccc(N2C[C@@H](C)N[C@H](C)C2)nc1NS(=O)(=O)c1ccc(Br)c(F)c1	141785805	OBRLDJUAOQINGH-VXGBXAGGSA-N	473.368	2.979	0	30	JFAC	
C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1	28119372	RTRADBQSZJIRMT-GOSISDBHSA-N	453.539	2.604	0	30	JFAC	in-vitro
C[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O	38403545	JNGZXGGOCLZBFB-CPJLOUKISA-N	490.510	2.968	0	30	JFAC	
CO[C@]1(c2ccc(C)c(Cc3ccc(-c4ccccc4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	214498005	NDBWPAFQWREKJY-PRDVQWLOSA-N	456.560	2.587	0	30	JFAC	
CC(C)(C(=O)N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066647	CLHMYBJIOZXCEX-IMHOAYHGSA-N	493.574	2.797	0	30	JFAC	
N=C(N)NCCC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)NCc1ccc(C(F)(F)F)cc1	39134235	KXUKMUPVXLHVKX-IBGZPJMESA-N	486.498	2.932	0	30	JFAC	
O=S(=O)(NC[C@@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)c2ccccc2)s1	1035145	MNCPYBFYEUJYAC-CQSZACIVSA-N	451.547	2.699	0	30	JFAC	
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCCCNS(C)(=O)=O)c2)c1	2382215896	GNHWBAIOCBPTHQ-UHFFFAOYSA-N	495.598	2.569	0	30	JFAC	
CC1(C)O[C@@H]2[C@@H](OC(=O)/C=C/c3ccc(Br)cc3)[C@H](O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1	2265352069	PCROBLDIVKAOSC-QTXYYNTISA-N	469.328	2.789	0	30	JFAC	
COc1ccc(N2C[C@H](C)N[C@@H](C)C2)nc1NS(=O)(=O)c1ccc(Br)c(F)c1	141785590	OBRLDJUAOQINGH-RYUDHWBXSA-N	473.368	2.979	0	30	JFAC	
COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3cccc(Br)c3F)CC2)n1C	59855029	HCSWAMGBOJXIHF-UHFFFAOYSA-N	488.379	2.610	0	30	JFAC	
CC1(C)O[C@@H]2[C@@H](OC(=O)CCc3ccc(Br)cc3)[C@H](O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1	2265351475	BGYVFFRNSPBYMV-GRUVHVDGSA-N	471.344	2.708	0	30	JFAC	
O[C@@H](COc1ccc(OC(F)(F)F)cc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1	12338936	UXIIRPGHFWVEHK-CYBMUJFWSA-N	466.382	2.956	0	30	JFAC	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@H](F)CC1	145508520	NHXVGMQFCYBLTL-MFKMUULPSA-N	465.505	2.922	0	30	JFAC	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CSCCC(=O)O	95677811	XDGQFAAXMMOJNT-AFJUYQOFSA-N	450.597	2.997	0	30	JFAC	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(C(=O)OCCOC(C)=O)cc1	100121469	XRPODAJBSZLQLY-WWDJGNSZSA-N	466.450	2.825	0	30	JFAC	
CCOC(=O)c1cnc(NNS(=O)(=O)c2cc(Cl)ccc2OC)nc1C(F)(F)F	1027348	SFNSTZVPUFBSQY-UHFFFAOYSA-N	454.814	2.640	0	30	JFAC	
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)C2=C[C@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21	96029812	MRCKOKWQDZYFLT-VIIZRKNISA-N	452.588	2.751	0	30	JFAC	
CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1	14951647	XKFTZKGMDDZMJI-QHCPKHFHSA-N	474.565	2.644	0	30	JFAC	investigational
COC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	45235645	XGNSOXNWNFHKOZ-VOQZNFBZSA-N	470.566	2.738	0	30	JFAC	
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(Cl)c(S(=O)(=O)O)c1	111898429	LPRXWQUWCZHICT-AMGRQBIBSA-N	472.888	2.708	0	30	JFAC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	38611853	RHQJBSYFEXTDNK-JKGZCGFNSA-N	486.939	2.981	0	30	JFAC	
O=C1N[C@@H](CSCSC[C@@H]2NC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1	31331734	ZQJJEJDWFORDKH-IRXDYDNUSA-N	456.549	2.660	0	30	JFAC	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCCC(=O)O	256605865	XDGQFAAXMMOJNT-WKXSYDTISA-N	450.597	2.997	0	30	JFAC	
Cn1c(Cc2nc(-c3cnccn3)no2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1	1040020	YYGMPDJQKVMPGF-UHFFFAOYSA-N	476.444	2.996	0	30	JFAC	
CCCS(=O)(=O)c1csc(C(=O)OC)c1NNS(=O)(=O)c1ccc(Cl)cc1	2143773	HTPFKRWDFURUBC-UHFFFAOYSA-N	452.963	2.677	0	30	JFAC	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(-c4ccccc4)sc3C(N)=O)CC2)cc1	35590117	YGEFEWQZGHNEDU-UHFFFAOYSA-N	498.630	2.767	0	30	JFAC	
Cc1cc(NC(=O)CSc2n[nH]c(=O)n2-c2ccc3c(c2)OCCO3)n(-c2ccccc2)n1	1033871	NKGQDHBAYVASHB-UHFFFAOYSA-N	464.507	2.557	0	30	JFAC	
CC(=O)CCC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	196003625	ZKZPJASYVSFZEL-UHFFFAOYSA-M	465.137	2.566	0	30	JFAC	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C	34064535	RRHFZMJQCAJVNE-BLZOHXOJSA-N	497.357	2.960	0	30	JFAC	
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	141773506	ZQYUKJFJPJDMMR-ZDWCHQGWSA-N	465.631	2.565	0	30	JFAC	in-vitro
Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@@H](O)[C@H]3CCc4cc5c(cc4[C@@H]32)OCO5)cc1	2265351508	CTUDNZFWUABWGK-UONCKOPHSA-N	487.574	2.611	0	30	JFAC	
CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CC)c3C2=O)ccc1OC	147302168	PDKKGQXAFYSNNK-QGZVFWFLSA-N	474.535	2.824	0	30	JFAC	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)N=Cc1cnc2ccc(Br)cn12	33971596	QTHCAAFKVUWAFI-UHFFFAOYSA-N	452.290	2.968	0	30	JFAC	
COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)cc1	8636596	MGDAGQXPTPFMJQ-AWEZNQCLSA-N	484.456	2.915	0	30	JFAC	
COC(=O)c1csc(S(=O)(=O)N=[S@@](C)(=O)c2ccc(C(F)(F)F)cn2)c1OC	13466467	WIKGDUBGQMABGA-MHZLTWQESA-N	458.461	2.803	0	30	JFAC	
CC(=O)O[C@H]1CC[C@]2(CO)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1	31283428	GBSYMBLHPNJBLH-XDFZRXKSSA-N	460.567	2.900	0	30	JFAC	
CC(C)OC(=O)CC[C@@H]1NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C1=O	3966137	XVCVJNNRJOLZMK-WZOHSFFVSA-N	489.528	2.970	0	30	JFAC	
CC(C)OC(=O)[C@H](C)N[P@@H](=O)Oc1ccc(CO[C@H](C)Cn2cnc3c(N)ncnc32)cc1	2265362059	QONGLNFSCOCPNI-CABCVRRESA-N	476.474	2.712	0	30	JFAC	
COC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)c2cc(Cl)sc2Cl)c1	1034183	XKJINDGFZYKKSQ-CYBMUJFWSA-N	470.334	2.811	0	30	JFAC	
Cn1c(CNc2ccc(C(N)=O)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21	2242135290	KOTNORPKACUHIN-UHFFFAOYSA-N	472.505	2.801	0	30	JFAC	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@@H](F)CC1	145038766	NHXVGMQFCYBLTL-GWCFXTLKSA-N	465.505	2.922	0	30	JFAC	
COC(=O)CC(=O)N[C@@H](CSC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)OC	8648516	BFIAMKHAVYFAQO-NSHDSACASA-N	454.448	2.785	0	30	JFAC	
Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3c4cc5c(cc4CC[C@@H]3[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)OCO5)cc1	2265351509	CTUDNZFWUABWGK-ZETYHGMJSA-N	487.574	2.611	0	30	JFAC	
CC1(C)S[C@@H]2[C@H](NC(=O)C3(c4cccc(Br)c4)CCCC3)C(=O)N2[C@H]1C(=O)O	33893259	MNEPZFDTSCDMST-IJEWVQPXSA-N	467.385	2.893	0	30	JFAC	
COC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)Nc2ccccc2OC(F)(F)F)c1	8636712	MHGRZLIHZFGMBT-MRXNPFEDSA-N	494.426	2.733	0	30	JFAC	
Cc1cnn(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	4217346	XRCKXULNIUSXFZ-HYSWKAIVSA-N	469.350	2.733	0	30	JFAC	biogenic,in-man
O=C1N[C@H](CSCSC[C@H]2NC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1	31331748	ZQJJEJDWFORDKH-IAGOWNOFSA-N	456.549	2.660	0	30	JFAC	
O=C(O)c1cc(NC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)ccc1N1CCOCC1	8636862	OKTZLKAKHISTMT-UHFFFAOYSA-N	479.459	2.885	0	30	JFAC	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](F)[C@H](N)CC1	205089280	NHXVGMQFCYBLTL-GXFFZTMASA-N	465.505	2.922	0	30	JFAC	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1	44146312	VEELKRGSLCNVAR-QVZGIDAOSA-N	487.641	2.891	0	30	JFAC	
COc1ccc(Cn2[nH]c3nc(=O)n(C)c(=O)c-3c2-c2ccnc(NC3CC3)c2Cl)cc1	2048485884	XBKWTPSXLYEKBW-UHFFFAOYSA-N	452.902	2.722	0	30	JFAC	
CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3c([C@H](c4c[nH]c5ccccc45)[C@H](O)CO)ccc(c23)N1C	138640015	NXVPLRFWXAISBZ-QLPZLAKISA-N	490.604	2.628	0	30	JFAC	
CC(=O)N1CCC(CC(=O)N2CCN(Cc3ccccc3)CC2)(N2Cc3ccccc3C2=O)CC1	952962701	JDPJAOZCJGQSBV-UHFFFAOYSA-N	474.605	2.758	0	30	JFAC	
COc1ccccc1N1CCN(C(=O)CC2(N3Cc4ccccc4C3=O)CCN(C(C)=O)CC2)CC1	952963927	MIWLVVTZQDXIDZ-UHFFFAOYSA-N	490.604	2.771	0	30	JFAC	
Cc1cc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)ccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O	34283371	LTMLBTNDIHVVJN-UHFFFAOYSA-N	470.393	2.993	0	30	JFAC	
O=S(=O)(NC[C@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)c2ccccc2)s1	1035144	MNCPYBFYEUJYAC-AWEZNQCLSA-N	451.547	2.699	0	30	JFAC	
Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@@H](O)[C@@H]3CCc4cc5c(cc4[C@@H]32)OCO5)cc1	2265351506	CTUDNZFWUABWGK-GAONAWHHSA-N	487.574	2.611	0	30	JFAC	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCCC(=O)O	256605861	XDGQFAAXMMOJNT-VTFYZQLFSA-N	450.597	2.997	0	30	JFAC	
CN(C)C(CC=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)=C(C#N)C#N	254844053	SGDJPUATRYYVEQ-UHFFFAOYSA-N	483.882	2.658	0	30	JFAC	
COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)Nc1cc(Cl)ccc1OC	8636600	RBWBOHIHKURDNG-CQSZACIVSA-N	480.930	2.558	0	30	JFAC	
CC(C)(C(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	2325739671	CLHMYBJIOZXCEX-YVTWMXDDSA-N	493.574	2.797	0	30	JFAC	
COc1cccc(N2CCN(C(=O)CC3(N4Cc5ccccc5C4=O)CCN(C(C)=O)CC3)CC2)c1	952963571	VKBCVZHJMCJXFR-UHFFFAOYSA-N	490.604	2.771	0	30	JFAC	
COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)Nc1cc(Cl)ccc1OC	8636599	RBWBOHIHKURDNG-AWEZNQCLSA-N	480.930	2.558	0	30	JFAC	
COC(=O)CC(=O)N[C@H](CSC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)OC	12367281	BFIAMKHAVYFAQO-LLVKDONJSA-N	454.448	2.785	0	30	JFAC	
C[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O	38403544	JNGZXGGOCLZBFB-PUAOIOHZSA-N	490.510	2.968	0	30	JFAC	
O=S(=O)(O)c1ccc(O)c2c(S(=O)(=O)O)cc(Nc3nc(F)nc(F)c3Cl)cc12	38635949	BPTVWFNKGKACEA-UHFFFAOYSA-N	467.815	2.504	0	30	JFAC	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(C(=O)OCCOC(C)=O)cc1	100121472	XRPODAJBSZLQLY-ZFZZVZNFSA-N	466.450	2.825	0	30	JFAC	
COC(=O)c1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)Nc2ccccc2OC(F)(F)F)c1	8636713	MHGRZLIHZFGMBT-INIZCTEOSA-N	494.426	2.733	0	30	JFAC	
CCn1nc(C)c(Br)c1-c1nc(-c2ccc(OS(=O)(=O)N(C)C)cc2)no1	12369503	UITZEHKNAMVUGM-UHFFFAOYSA-N	456.322	2.876	0	30	JFAC	
CO[C@@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(F)c(Oc2c(C)cc(C)cc2C)nc1=O	43771770	RQZZKFYJYYGZMP-JWUVWSEFSA-N	478.473	2.507	0	30	JFAC	
CC(=O)N1CC(F)(F)c2c(Sc3ncc(N4CCC5(CC4)COC[C@H]5N)nc3N)cccc21	1857792380	HGYTYZKWKUXRKA-MRXNPFEDSA-N	476.553	2.612	0	30	JFAC	
Cc1ccc(S(=O)(=O)CCN(CCS(=O)(=O)c2ccc(C)cc2)c2ncccn2)cc1	2158451	XQHBYOIAUAONLI-UHFFFAOYSA-N	459.593	2.848	0	30	JFAC	
CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1Cl	19834519	LLWDCRUEZQRGCT-UHFFFAOYSA-N	465.019	2.785	0	30	JFAC	
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21	575231628	MRCKOKWQDZYFLT-XMLCBBJQSA-N	452.588	2.751	0	30	JFAC	
C[C@]1(F)[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(O)nc1=O	504405669	OUDQYAYIRAUNLO-BWWCKNBVSA-N	468.437	2.657	0	30	JFAC	
CCN(CC)CCNC(=O)c1coc2c1[C@@](O)(NCCN(CC)CC)c1ccccc1CC2	33885526	VGEZIAUVYHYWKE-AREMUKBSSA-N	456.631	2.575	0	30	JFAC	
COc1ccccc1OC[C@@H]1SCCN1C(=O)CC(=O)N1CCN(Cc2ccccc2)CC1	49625440	BNEBCADXOCKVTG-VWLOTQADSA-N	469.607	2.710	0	30	JFAC	
Cc1ccccc1COC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(C)C	96328274	AHJCZIKRODZALI-UNMCSNQZSA-N	470.522	2.949	0	30	JFAC	
COc1ccc(OC)c(C=NNc2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])c1	254404687	VYPGZXFJBLRCBQ-UHFFFAOYSA-N	492.510	2.543	0	30	JFAC	
O=S(=O)(c1cccc2cnccc12)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1	95830610	AXVDKPYTPWVEHE-UHFFFAOYSA-N	482.587	2.868	0	30	JFAC	
O=c1c([C@@H](CN2CCOCC2)c2ccccc2Cl)nc(-c2ccccc2)nn1CN1CCOCC1	20432209	YFKWTUGRUIVHBF-QFIPXVFZSA-N	496.011	2.713	0	30	JFAC	
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)C2=C[C@H](O)[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21	575231624	MRCKOKWQDZYFLT-OZEUZCFRSA-N	452.588	2.751	0	30	JFAC	
O=C(O)CCCCCn1cc(I)c(=O)c(I)c1	31559619	WGSJKRPLMADJHD-UHFFFAOYSA-N	461.037	2.703	0	30	JFAC	
O=c1c([C@H](CN2CCOCC2)c2ccc(Cl)cc2)nc(-c2ccccc2)nn1CN1CCOCC1	20432204	CMQSQEUJSLZAMD-HSZRJFAPSA-N	496.011	2.713	0	30	JFAC	
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccc(Cl)c(S(=O)(=O)O)c1	111898432	LPRXWQUWCZHICT-MJWGMMHASA-N	472.888	2.708	0	30	JFAC	
CCOC(=O)C(=CNNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC	2160989	RPFXQOSGKOTDRR-UHFFFAOYSA-N	478.367	2.517	0	30	JFAC	
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1csc(S(=O)(=O)N2CCSCC2)c1	2153007	GODXFYXKABBFRD-UHFFFAOYSA-N	470.594	2.738	0	30	JFAC