smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN(C)c1ccc(/C=C2\C[C@](CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1	40392328	FYPSFKVUNBXRFF-BVZCLVNKSA-N	426.425	2.579	10	1	IFCF	
CCOC(=O)[P@](=O)(OCC)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@@H]1N=[N+]=[N-]	299809751	UJPQXYKPTBTVPZ-FEMLKVNOSA-N	431.342	2.626	10	1	IFCF	
CN1CCN(c2cncc(-c3cnc4c5n[nH]cc5c(=O)n(CC(F)(F)F)c4c3)c2)CC1	473128571	CHKLDGFTXXDTQV-UHFFFAOYSA-N	443.433	2.649	10	1	IFCF	
O=C1[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@@]12NCCc1nc3ccccn3c12	962981175	DSLNZGLXKVSFNQ-URXFXBBRSA-N	429.432	2.543	10	1	IFCF	
CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1	26364093	ONKSJAPCWBFMMV-FQEVSTJZSA-N	437.548	2.635	10	3	IFCF	
Cc1c(CC(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1	103232472	UPOOCQONPNXLKC-UHFFFAOYSA-N	430.501	2.646	10	1	IFCF	
O=C1c2ccccc2C(=O)c2c(NCCSCCO)ccc(NCCSCCO)c21	5385615	AMSSDFXLTLVWDA-UHFFFAOYSA-N	446.594	2.737	10	1	IFCF	
COc1ccc(NC(=O)COc2ccc(C[C@H]3SC(=S)NC3=O)cc2OC)cc1	49048463	KYGZCJFHRFLYRH-QGZVFWFLSA-N	432.523	2.780	10	1	IFCF	
C[C@@H]1CN(Cc2ccc(N(C)C)cc2)C[C@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1	149284013	YKQLNRBWAXAMCE-OXQOHEQNSA-N	436.560	2.613	10	1	IFCF	
CN(C)c1ccc(CN2C(=O)c3ccccc3[C@]2(O)c2ccc3c(c2)NC(=O)CO3)cc1	116256392	PTYLEJLWZCBEGW-RUZDIDTESA-N	429.476	2.933	10	1	IFCF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](/C=C/c3ccccc3)(c3ccccc3O)N2C(=O)[C@@H]2CCCN12	963225917	VVMQNJPAHZDYNS-VGJBDJJSSA-N	440.503	2.830	10	1	IFCF	
Cc1cc(C=O)c2c3c(oc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)cccc1C3=O	2356856864	SECZSTGQTBOVMX-QSTJSHTISA-N	436.416	2.565	10	1	IFCF	
CN(C)S(=O)(=O)Nc1cccc(-c2nc(/C=C3\SC(=S)NC3=O)cs2)c1	1772579398	QRYBYSKFHVVYMG-GHXNOFRVSA-N	426.570	2.517	10	1	IFCF	
O=C(/C=C/c1ccccc1)OCCn1cc(COC(=O)/C=C/c2ccc(O)c(O)c2)nn1	40865933	ANAQNPMWXNHDKD-AMMQDNIMSA-N	435.436	2.703	10	1	IFCF	
Cc1oc2c(O)c3c(c(O)c2c1C(=O)N[C@H]1CN2CCC1CC2)C(=O)c1ccccc1C3=O	653717883	TVDCORARCMUJOG-HNNXBMFYSA-N	446.459	2.752	10	1	IFCF	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	586959229	PFDDIPXBNFGRBH-QHCPKHFHSA-N	447.472	2.807	10	1	IFCF	
CC(=O)OC[C@H]1[C@H](c2ccc(O)c(O)c2)O[C@@H](c2ccc(O)c(O)c2)[C@H]1COC(C)=O	2356767398	CLHSJKAIBATYFJ-KFVVBQDRSA-N	432.425	2.680	10	1	IFCF	
Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(CP(=O)(O)O)c(C=O)c1O	27092533	ATSGCKPXOYZTMH-ISLYRVAYSA-N	449.765	2.901	10	1	IFCF	
CNCNc1cc(CC/C(C)=C/C[C@@]23O[C@]2(C(=O)OC)C(=O)c2ccccc2C3=O)ccn1	85592719	UFMYCMKMLHCDRK-LRZGTAGESA-N	449.507	2.699	10	1	IFCF	biogenic,in-vitro
COC(=O)CCCC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O	95598184	AYXUHLZVSCSELR-UHFFFAOYSA-N	447.491	2.844	10	1	IFCF	
COc1ccc(N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1	27984604	RTVPKUKFQHKIRB-FQEVSTJZSA-N	442.491	2.622	10	1	IFCF	
O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(O)c(O)c1	36227706	XUTBTACLXHTKRT-UHFFFAOYSA-N	445.324	2.594	10	3	IFCF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)Cc2ccccc2OC)C1	4202221	VEEHZLGQJAWFLQ-FCHUYYIVSA-N	439.556	2.923	10	1	IFCF	
NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c2ccc(F)cc2)cc1	1772648825	UHACPNZILKCXOS-OAQYLSRUSA-N	442.468	2.672	10	1	IFCF	
COc1cc2c3c(c1)O[C@]1(c4ccc(O)c(O)c4C(=O)c4c(O)ccc(O)c41)[C@@H](C2)C3=O	587449369	JKFYEROCGSVDCJ-FNODVLLQSA-N	432.384	2.753	10	1	IFCF	
N[C@H](Cc1c[nH]cn1)C(=O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	64447933	LOMBCTOGZLZSKL-HXUWFJFHSA-N	426.476	2.855	10	1	IFCF	
Cn1ccc2c(-c3cnc(N)c(C(=O)Nc4ncccc4N4CCC(N)CC4)n3)cccc21	1772587619	LEFJXBZIODMDQB-UHFFFAOYSA-N	442.527	2.792	10	1	IFCF	
NS(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1	17064564	UUKHYAAKMGREPA-UHFFFAOYSA-N	434.477	2.625	10	1	IFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	587414016	VBDZEJMFXOGYJF-XUZZJYLKSA-N	449.415	2.963	10	1	IFCF	
CC[C@@H]1COc2c(OC)c(OC)cc3c2N1[C@@H]1C[C@@H]2OC(=O)C[C@@]24CCCN2CC[C@@]31[C@H]24	238768877	JKSQRQBVDXVFBX-ZMPOFWGHSA-N	440.540	2.875	10	1	IFCF	
Nc1c(S(=O)(=O)O)cc(Nc2cccc([N+](=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O	29130780	BFYKRGJJESUQPP-UHFFFAOYSA-N	439.405	2.943	10	1	IFCF	
CC(C)(C)OC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	43122706	IVMUUSTZLWEBPW-XLNRJJMWSA-N	426.386	2.617	10	1	IFCF	
O=c1c([N+](=O)[O-])ccc[c-]1C/N=N/c1nc(NCc2ccccc2)nc(N2CCOCC2)n1	169691636	NVCHJOPEXRHDEB-SLEBQGDGSA-N	449.451	2.592	10	1	IFCF	
O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(N1)C(=O)Nc1cc(O)c(O)cc12	963169138	HEFJMGQEFXYKPW-PXAZEXFGSA-N	428.750	2.565	10	1	IFCF	
CCCOCCn1c(=O)c(NCCOCC)nc2cnc(-c3ccc(OC)nc3)cc21	45245001	QCMMNJFPGDDWAP-UHFFFAOYSA-N	427.505	2.737	10	1	IFCF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95848343	AHFPIWRBAUHSCU-KEXUJGGDSA-N	435.609	2.768	10	1	IFCF	
COC(=O)[C@]1(CO)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]	36375875	JOKMIBYRVKQTME-DENIHFKCSA-N	440.456	2.680	10	1	IFCF	
CN(C)c1ccc(CN2C(=S)N(CC3CCCCC3)[C@H]3[C@H]2[C@@H]2OC(=O)[C@@H]3C[C@H]2O)cc1	2356820376	FKFPXKCGQYRLQA-CSEOROSGSA-N	443.613	2.779	10	1	IFCF	
Cc1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(Cc1ccc(F)c(Cl)c1)C2=O	95559908	OBQLMVKKIGHQHY-UHFFFAOYSA-N	428.869	2.605	10	1	IFCF	
COc1cc(CCC(=O)C[C@@H](O)CCc2cc(O)c(O)c(OCCCCO)c2)ccc1O	2356368276	NXJFZPXRASCOES-IBGZPJMESA-N	448.512	2.849	10	1	IFCF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95846994	AHFPIWRBAUHSCU-RTXPOLOASA-N	435.609	2.768	10	1	IFCF	
O=C(NCCCN1CCOCC1)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]12	15952416	HXNNJBCZWCQEBJ-FCEWJHQRSA-N	425.451	2.878	10	1	IFCF	
CN(C)c1ccc(/C=C2/C[C@@](CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1	87613153	FYPSFKVUNBXRFF-CJBPROBKSA-N	426.425	2.579	10	1	IFCF	
Cc1ccc(S(=O)(=O)N2CCN(Cc3cc([N+](=O)[O-])c4cccnc4c3O)CC2)cc1	45352798	QMCZMSFBUZEHAX-UHFFFAOYSA-N	442.497	2.664	10	1	IFCF	
CC(C)CC[C@@H]1O[C@@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)c1sc(=O)n(C)c1C3=O	14593991	VELDCVOCBUIETA-YPMHNXCESA-N	445.493	2.821	10	1	IFCF	biogenic
Cc1cc(O)c2c3c(c(O)c([C@@H]4C[C@H](N)[C@H](O)[C@H](C)O4)c2c1)C(=O)c1c(O)cccc1C3=O	2356542597	YNBJLMMIDVNPQX-LLLDUOASSA-N	449.459	2.579	10	1	IFCF	
CCOC(=O)CN(CCN(CC(=O)OCC)Cc1ccccc1O)Cc1ccccc1O	28233494	AFXRWJHARZRDJX-UHFFFAOYSA-N	444.528	2.528	10	1	IFCF	
COc1c(Br)cc([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(O)c1OC	963512506	WZBWEQSRRXJBIW-DZGCQCFKSA-N	438.274	2.874	10	1	IFCF	
CN1CCN(C)C1c1ccc(N2CCN(c3ccc(C4N(C)CCN4C)cc3)CC2)cc1	29345075	IDRQWHHJOQTROJ-UHFFFAOYSA-N	434.632	2.765	10	1	IFCF	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](NCc4ccc(N(C)C)cc4)CO[C@@H]23)cc1	2356805891	AEFOJYBYQVBISH-ODAXIHTASA-N	439.512	2.828	10	1	IFCF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1ccc(O)cc1	14436159	KRGDXHCBNLBSJP-CTNGQTDRSA-N	426.377	2.822	10	1	IFCF	biogenic
Cc1cc(C=O)c2c3c(oc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)cccc1C3=O	2356856865	SECZSTGQTBOVMX-WRVCWONJSA-N	436.416	2.565	10	1	IFCF	
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccc(O)cc1	14436157	KRGDXHCBNLBSJP-PZJWPPBQSA-N	426.377	2.822	10	1	IFCF	biogenic
Oc1ccc(C2=Cc3cc(CN4CCOCC4)c(O)cc3OC2)cc1CN1CCOCC1	473150249	LOGMXQKNWRPNQS-UHFFFAOYSA-N	438.524	2.695	10	1	IFCF	
COc1cc2c(=O)n(CCCn3ccnc3)c3c(c2cc1O)C(=O)c1cc2c(cc1-3)OCO2	95573973	KNBSZXMDORKFHN-UHFFFAOYSA-N	445.431	2.943	10	1	IFCF	
CC(=O)c1sc(C)c2c1C(=O)c1ccc([C@@H]3C[C@H](N(C)C)[C@@H](O)[C@@H](C)O3)c(O)c1C2=O	2356322998	FLFWTWWDTNQYBG-SNMXZBSVSA-N	443.521	2.881	10	1	IFCF	
CC(=O)OC[C@@H]1[C@H](c2ccc(O)c(O)c2)O[C@@H](c2ccc(O)c(O)c2)[C@H]1COC(C)=O	2356767500	CLHSJKAIBATYFJ-QDGJQWLKSA-N	432.425	2.680	10	1	IFCF	
CN1CCN(c2ccc(/C=C/c3cc(=[N+]4CCN(C)CC4)c4ccccc4n3C)cc2)CC1	1772570649	ZWFOJIJIVGKMKC-UHFFFAOYSA-N	442.631	2.818	10	1	IFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2ccc3c(c2O1)C[C@H](O)[C@H](c1ccc(O)c(O)c1)O3	2356438464	GZDVWHXUIVEKCI-IJIZOXLDSA-N	436.416	2.987	10	1	IFCF	
COc1cc(C/N=N/c2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc(OC)c1O	169722473	KMZBJZWUWXFJRB-XTCLZLMSSA-N	443.508	2.705	10	1	IFCF	
CCCOCCn1c(=O)c(NCCOCC)nc2ncc(-c3ccc(OC)nc3)cc21	45314898	ZJXUPMOMUGREPT-UHFFFAOYSA-N	427.505	2.737	10	1	IFCF	
CCc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)-c1c(ccc(C(=O)O)c1O)[C@H](O)[C@@H]3O	2356431049	AHUAWCUMCSDHQX-XZOQPEGZSA-N	446.411	2.881	10	1	IFCF	
NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	26846761	VJGPCVUSIIWDTE-UHFFFAOYSA-N	449.536	2.948	10	1	IFCF	
COc1ccc(N2CCN(CCCCNC(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1	45253269	MHWHIBSVOPCJKK-UHFFFAOYSA-N	442.516	2.944	10	1	IFCF	
O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1	28530565	GRGISMWLVHLPGG-JMQWPVDRSA-N	426.469	2.638	10	1	IFCF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](/C=C\c3ccccc3)(c3ccccc3O)N2C(=O)[C@@H]2CCCN12	963225914	VVMQNJPAHZDYNS-ACYRCJBHSA-N	440.503	2.830	10	1	IFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	587414013	VBDZEJMFXOGYJF-URXFXBBRSA-N	449.415	2.963	10	1	IFCF	
Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(ccc([C@@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)c1O)C3=O	2356739129	COWAHSPQIKCIBE-OCXWTWFFSA-N	434.444	2.907	10	1	IFCF	
COc1c(Br)cc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(O)c1OC	963512507	WZBWEQSRRXJBIW-ZFWWWQNUSA-N	438.274	2.874	10	1	IFCF	
Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(OCCF)cc3)CC1)CC2	103268397	MSHUBKLFRWFTKI-HSZRJFAPSA-N	429.536	2.846	10	1	IFCF	
COc1ccc2c(c1)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc([N+](=O)[O-])ccc12	28711270	YUDDYLCZORNHKC-UHFFFAOYSA-N	449.463	2.852	10	1	IFCF	
COc1c2c(c(OC)c3c(C(=O)N4CC[C@H](N)C4)c(C)oc13)C(=O)c1ccccc1C2=O	1857755550	CDUSTLMFQIKQBG-LBPRGKRZSA-N	434.448	2.707	10	1	IFCF	
O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(N1)C(=O)Nc1cc(O)c(O)cc12	963169139	HEFJMGQEFXYKPW-SJCJKPOMSA-N	428.750	2.565	10	1	IFCF	
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@@]21N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963494121	XJBSKFLWPOXWLK-SSOJOUAXSA-N	431.444	2.855	10	1	IFCF	
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1ccc(O)cc1	14436160	KRGDXHCBNLBSJP-FPOVZHCZSA-N	426.377	2.822	10	1	IFCF	biogenic
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cc(F)ccc3F)O[C@H](CO)[C@@H]1O2	95901430	PXUWSZVSXCWDJI-JOXJFCDYSA-N	432.467	2.732	10	1	IFCF	
O=C(OCc1ccccc1)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	35952212	IQCWTYLWIFKIDP-CLCOLTQESA-N	446.376	2.629	10	1	IFCF	
NCCCCCNc1ccc(NCCCCCN)c2c1C(=O)c1c(O)ccc(O)c1C2=O	142475598	QNMQBYDVVRRRCA-UHFFFAOYSA-N	440.544	2.955	10	1	IFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)ccc21	587413968	UPXWGNPMWVJUFD-ZJSXRUAMSA-N	449.415	2.963	10	1	IFCF	
NCCNC(=O)c1c2c(c3c4c(ncnc14)-c1ccccc1C3=O)N[C@H]1CCCC[C@@H]1N2	1903238	CRJPMQKAXFYIBJ-GJZGRUSLSA-N	428.496	2.678	10	1	IFCF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95848940	AHFPIWRBAUHSCU-ISJRUSPKSA-N	435.609	2.768	10	1	IFCF	
Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]1N=[N+]=[N-])OC2	38155281	NENSOAFAVKYDHT-BPHPWJFNSA-N	449.360	2.854	10	1	IFCF	
Cn1c(OC2CCN(c3ccc(CN4CCCC4)cc3)CC2)nc(-c2ccncn2)cc1=O	198761917	CTSGKNWXPKGOOE-UHFFFAOYSA-N	446.555	2.881	10	1	IFCF	
C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2ccc([C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)c(O)c2C3=O)C1	198894809	UGXVRYOFBKKCJN-LDLLTESOSA-N	436.460	2.504	10	1	IFCF	
CCCOCCn1c(=O)c(NCc2cnccn2)nc2ncc(-c3ccc(OC)nc3)cc21	45260453	QOCNJEYUBJPSAC-UHFFFAOYSA-N	447.499	2.691	10	1	IFCF	
CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccccc4)on3)c(O)nc2=O)C[C@@H]1N=[N+]=[N-]	473089883	MNVUXQJTVGROES-CGTJXYLNSA-N	438.400	2.800	10	1	IFCF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1ccccc12	962896173	ALVDDOOXGRKGLJ-SWDVRCMSSA-N	435.407	2.782	10	1	IFCF	
CNC(=S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCN(C)C)cccc12	34644434	JMRPXMNDNKNWFX-UHFFFAOYSA-N	438.601	2.527	10	1	IFCF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3ccco3)C2)c1	785638	XCWPDURZLHJNPF-FCHUYYIVSA-N	449.507	2.987	10	1	IFCF	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NCc4ccc(N(C)C)cc4)CO[C@H]23)cc1	3841830	AEFOJYBYQVBISH-WBADGQHESA-N	439.512	2.828	10	1	IFCF	biogenic
Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)c1O)C3=O	2356739128	COWAHSPQIKCIBE-LUPKWLHJSA-N	434.444	2.907	10	1	IFCF	
COc1c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(OCCN3CCCC3)c2c1=O	473109854	UATSPLYZEMQGQY-UHFFFAOYSA-N	429.425	2.766	10	1	IFCF	
O=S(=O)(Nc1cn(C[C@H]2CCCO2)cn1)c1cc(Br)cc(Cl)c1O	1911576453	UALDIBGYNTXQLJ-SNVBAGLBSA-N	436.715	2.984	10	1	IFCF	
Cc1cc2c(N=NC(N)=S)c(O)n(CN3CCN(C)CC3)c2cc1Br	377817455	JBRPDNDLTYQXDC-UHFFFAOYSA-N	425.356	2.950	10	1	IFCF	
Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)c(CNCCO)c(O)c(c1-4)C2=O	1857748007	WSOZTCDPVKOLFF-UHFFFAOYSA-N	449.459	2.738	10	1	IFCF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)cc(O)c1)c1cc(O)c(O)c(O)c1	24215283	OZWUBBWOATVPDW-TZIWHRDSSA-N	442.376	2.528	10	1	IFCF	
O=C(NCCCN1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1)c1ccc(O)c(O)c1	58591113	VUQZTRRWGYRXSQ-RUDMXATFSA-N	443.931	2.729	10	1	IFCF	
O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(N1)C(=O)Nc1cc(O)c(O)cc12	963169140	HEFJMGQEFXYKPW-SJKOYZFVSA-N	428.750	2.565	10	1	IFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@@H](O)C3)O1	2356673775	UIZLSKIGXWVKKZ-NTDBCUBYSA-N	436.416	2.987	10	1	IFCF	
Cc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(C)CC1	1857599680	JMGMBDLFPSVCHG-UHFFFAOYSA-N	442.527	2.562	10	1	IFCF	
COc1c2n(C)ccc3c4cc(O)ccc4n4c3c-2c(c1=[S@](C)([O])=O)C[C@@H]4NC(C)=O	2356851600	JJBKKJYLGXZLSP-QGZVFWFLSA-N	440.501	2.934	10	1	IFCF	
COc1cc(/C=C2\SC(=S)NC2=O)ccc1OCN1C(=O)c2ccccc2C1=O	1857764522	VOWGKBLCWHYAKJ-SXGWCWSVSA-N	426.475	2.817	10	1	IFCF	
COc1ccc([CH-]/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)cc1	169693259	NNUNGXUIVCBEFP-QZQOTICOSA-N	432.482	2.833	10	1	IFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(O)c(O)c(O)c1)(c1ccc(O)c(O)c1O)O2	587403877	MFFDQZHSYJOBPU-JOCHJYFZSA-N	425.393	2.720	10	1	IFCF	
O=C1c2ccc(O)cc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCN1CCOCC1	299853851	RALHMEUGBRGSLX-UHFFFAOYSA-N	435.436	2.549	10	1	IFCF	
COc1ccc2c(c1OC)[C@@H](c1ccc(N3CCS(=O)(=O)CC3)cc1)N(C)[C@@H](C)C2	962567124	JSNYIFZOJWSBBI-KSFYIVLOSA-N	430.570	2.904	10	1	IFCF	
O=S(=O)(Nc1cn(C[C@@H]2CCCO2)cn1)c1cc(Br)cc(Cl)c1O	1911576452	UALDIBGYNTXQLJ-JTQLQIEISA-N	436.715	2.984	10	1	IFCF	
COc1cc(OC(C)=O)c2c(c1OC(C)=O)C(=O)c1cc(C)c(OC(C)=O)cc1C2=O	84671063	FIRLXOHUQQAKCA-UHFFFAOYSA-N	426.377	2.555	10	1	IFCF	biogenic
CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1	586948903	MUBHSJXXSKSHHZ-UHFFFAOYSA-N	427.236	2.978	10	1	IFCF	
CCNc1nc(NCC)n2c(SCC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)nnc2n1	101757757	LWVHFLOBORNJGX-RNODOKPDSA-N	432.598	2.902	10	1	IFCF	
NC(=S)n1[nH]c(-c2ccccc2)c(N=Nc2ccccc2C(=O)N2CCOCC2)c1=O	299849737	SSGSWSFPANGQFB-UHFFFAOYSA-N	436.497	2.823	10	1	IFCF	
CN1CCN(c2ccc(-c3cnc4c5n[nH]cc5c(=O)n(CC(F)(F)F)c4c3)cn2)CC1	473129025	DSRWOJBNSCKRKG-UHFFFAOYSA-N	443.433	2.649	10	1	IFCF	
COc1cc(Cn2c(C)c(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)cc(OC)c1OC	473109220	RCYYMPZVXVJRBG-UHFFFAOYSA-N	449.463	2.773	10	1	IFCF	
CC[C@@H]1COc2c(OC)c(OC)cc3c2N1[C@@H]1C[C@@H]2OC(=O)C[C@@]24C=CCN2CC[C@@]31[C@H]24	169671362	BCNQBLDOHDCWRS-ZMPOFWGHSA-N	438.524	2.651	10	1	IFCF	
Nc1ccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	791355	KPVNFPVTTALECB-UNMCSNQZSA-N	437.544	2.555	10	1	IFCF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)Cc2ccccc2OC)C1	4202222	VEEHZLGQJAWFLQ-YADHBBJMSA-N	439.556	2.923	10	1	IFCF	
O=C(Nc1nc2cc(O)c(O)cc2s1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	1857534950	NMQXMCSTHVRABW-CYBMUJFWSA-N	437.474	2.638	10	1	IFCF	
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncnc4nc[nH]c34)c2)cc1	96932734	ZUZMMQCQKMOOPA-UHFFFAOYSA-N	444.454	2.919	10	1	IFCF	
O=C(CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S)Nc1nnn[nH]1	40864771	GOVBGQIBBJZMFO-QPEQYQDCSA-N	446.901	2.953	10	1	IFCF	
Cc1cc2c(cc1O)[C@@](C)(c1cc(Br)cc([N+](=O)[O-])c1O)N[C@H](C(=O)O)C2	963524219	JYOBJUPJFVRKNY-UGSOOPFHSA-N	437.246	2.939	10	1	IFCF	
Cc1cccc2c1O[P@@](=O)(OC[C@@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1N=[N+]=[N-])OC2	26726281	NENSOAFAVKYDHT-SSEGUADRSA-N	449.360	2.854	10	1	IFCF	
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O	2356637806	GNLZCKBMSCRFSL-GHTZIAJQSA-N	442.376	2.528	10	1	IFCF	
CCOC(=O)[C@@]1(C)C(/N=N\c2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	3671177	AYZFJCSPILFTJX-UXDFZSADSA-N	444.469	2.556	10	1	IFCF	
COc1cccc2c1cc(C(=O)NCCc1cc[n+](C)cc1)n2Cc1cccc(C(=N)N)c1	13474296	QIAFJGIRRSTEBK-UHFFFAOYSA-O	442.543	2.779	10	1	IFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)ccc21	587413966	UPXWGNPMWVJUFD-URXFXBBRSA-N	449.415	2.963	10	1	IFCF	
CS(=O)(=O)Nc1cnccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1	205529362	CDNOCLUUYNVNBP-UHFFFAOYSA-N	437.403	2.874	10	1	IFCF	
O=C(NCCCN1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21	15952415	HXNNJBCZWCQEBJ-FRQCXROJSA-N	425.451	2.878	10	3	IFCF	
C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@@H]32)=N1	100137652	SJMDVRHHCNYCDG-CSOSIKBCSA-N	442.585	2.976	10	1	IFCF	
CNCc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1	31351839	YCUWKANYCKONNX-UHFFFAOYSA-N	437.477	2.754	10	1	IFCF	
C[C@@H](CNc1ccc(NC[C@@H](C)N(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C	473245286	XFVGKHFBPDRDCH-OKILXGFUSA-N	440.544	2.597	10	1	IFCF	
Nc1ccc(NC(=O)C[C@@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1	29326338	RLNCVHPIPJYFSQ-AWEZNQCLSA-N	429.274	2.551	10	1	IFCF	
O=c1c2cn[nH]c2c2ccc(-c3ccc(N4CCNCC4)nc3)cc2n1CC(F)(F)F	205011231	GKZYUHFZTPAVAX-UHFFFAOYSA-N	428.418	2.912	10	1	IFCF	
CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]2O)cc1	45253912	QCZDOSUISNQBSI-BDHVOXNPSA-N	445.903	2.968	10	1	IFCF	
COc1ccc2c(c1OC)[C@H](c1ccc(N3CCS(=O)(=O)CC3)cc1)N(C)[C@H](C)C2	962567134	JSNYIFZOJWSBBI-ZHRRBRCNSA-N	430.570	2.904	10	1	IFCF	
O=C1C[C@@H](c2ccc(O)cc2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1	14926806	NHAIWTJLRMSZKP-LEDSTXDGSA-N	436.416	2.987	10	1	IFCF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cccc(I)c3[nH]2)c1	586949627	WOUFMAJHSMVHLC-UHFFFAOYSA-N	429.239	2.912	10	1	IFCF	
Cc1cc(O)c2c3c(c(O)c([C@@H]4C[C@H](N)[C@H](O)[C@@H](C)O4)c2c1)C(=O)c1c(O)cccc1C3=O	2356542599	YNBJLMMIDVNPQX-SRBICTSQSA-N	449.459	2.579	10	1	IFCF	
CN(C)c1ccc(CNC(=O)[C@@]2(C)Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)cc1	61929329	DCSSVQXRXURRPN-RUZDIDTESA-N	430.508	2.924	10	3	IFCF	
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O	238762923	GNLZCKBMSCRFSL-RXVVDRJESA-N	442.376	2.528	10	1	IFCF	
Cn1c(N2CCN[C@@H](c3ccc(N4CCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O	113088988	HKFQVDSVVZIGFI-JOCHJYFZSA-N	434.519	2.733	10	1	IFCF	
CCCNCCNc1ccc(NCCNCCC)c2c1C(=O)c1c(O)ccc(O)c1C2=O	59191590	RODARNIVAJHEDN-UHFFFAOYSA-N	440.544	2.696	10	1	IFCF	
O=C(OCc1ccccc1)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	40762857	IQCWTYLWIFKIDP-LYBHJNIJSA-N	446.376	2.629	10	1	IFCF	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)c(Cl)c1)C1(C(=O)c3ccccc3C1=O)N1CCC[C@H]21	104167522	VCCKJMDESKGTCW-KZNAEPCWSA-N	438.842	2.881	10	1	IFCF	
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@]21N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963494119	XJBSKFLWPOXWLK-GKVSMKOHSA-N	431.444	2.855	10	1	IFCF	
[N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@H]12	49036654	LDHBTVKWYOIPAS-CBBSBYJHSA-N	435.404	2.610	10	1	IFCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)NCc1ccccc1	1857609916	DCEBSFXIMJCSQA-OXHGWOFKSA-N	449.459	2.993	10	1	IFCF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1ccccc12	962896177	ALVDDOOXGRKGLJ-VZDNWZCBSA-N	435.407	2.782	10	1	IFCF	
Cc1sc([C@H](C)O)c2c1C(=O)c1c(ccc([C@@H]3C[C@H](N(C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O	2356700449	MTQUZTKDGSBXGC-ZVMBTYALSA-N	445.537	2.732	10	1	IFCF	
CCOC(=O)N1CCN(Cc2c(O)cc3c(c2O)C(=O)C[C@H](c2ccc(O)cc2)O3)CC1	1772619133	FVVXZQWJGWOBKH-LJQANCHMSA-N	442.468	2.784	10	1	IFCF	
O=C1C[C@H](c2ccc(O)cc2)c2c(cc(O)c3c2O[C@@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1	13396943	NHAIWTJLRMSZKP-FOZYCNAUSA-N	436.416	2.987	10	1	IFCF	biogenic
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1	43012417	YGXVKVIBKZJSOZ-UHFFFAOYSA-N	430.438	2.865	10	1	IFCF	
O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CC4(COC4)C3)cc21	1857596495	PRUJNFMDYCFTPX-UHFFFAOYSA-N	432.484	2.602	10	1	IFCF	
CC(C)CC[C@@H]1O[C@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)c1sc(=O)n(C)c1C3=O	14593993	VELDCVOCBUIETA-AAEUAGOBSA-N	445.493	2.821	10	1	IFCF	biogenic
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)ccc21	587413967	UPXWGNPMWVJUFD-XUZZJYLKSA-N	449.415	2.963	10	1	IFCF	
O=C(Nc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1)c1cc(O)c(O)c(O)c1	43072696	YCTVAXHLBWQLLM-UHFFFAOYSA-N	432.429	2.673	10	1	IFCF	
COc1ccc2c(c1OC)[C@H](c1ccc(N3CCS(=O)(=O)CC3)cc1)N(C)[C@@H](C)C2	962567111	JSNYIFZOJWSBBI-AOMKIAJQSA-N	430.570	2.904	10	1	IFCF	
CN(CCCCOc1ccc(N)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	49016950	URKGIAVYQXNXKF-JOCHJYFZSA-N	431.487	2.817	10	1	IFCF	
COc1cc2c3c(c1)O[C@]1(c4c(ccc(O)c4O)C(=O)c4c(O)ccc(O)c41)[C@@H](C2)C3=O	587453243	XSFIWHUTDKGQDS-MCFWBGNESA-N	432.384	2.753	10	1	IFCF	
COc1ccc(NC(=O)COc2ccc(C[C@@H]3SC(=S)NC3=O)cc2OC)cc1	49048467	KYGZCJFHRFLYRH-KRWDZBQOSA-N	432.523	2.780	10	1	IFCF	
NCCCn1c2c(c3ccc(NC(=O)CCCC(=O)O)cc3c1=O)C(=O)c1ccccc1-2	95584725	OMEMXMSANXHZLV-UHFFFAOYSA-N	433.464	2.755	10	1	IFCF	
O=C1[C@@H]2[C@@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	230002308	VCCKJMDESKGTCW-KSZLIROESA-N	438.842	2.881	10	1	IFCF	
NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1ccnc2[nH]c(-c3ccc(N4CCOCC4)cc3)nc12	169329267	FFTGFWWAADEZDX-GIYDNNGJSA-N	430.512	2.549	10	1	IFCF	
O=C1c2cccc(O)c2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCN1CCOCC1	299861419	LHNORVABLKPECN-UHFFFAOYSA-N	435.436	2.549	10	1	IFCF	
O=C1c2c(O)cccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCN1CCOCC1	299855556	BJDIMACXEZRHHK-UHFFFAOYSA-N	435.436	2.549	10	1	IFCF	
CC(C)N1CCN(c2ccc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)CC1	1857644886	IRWSKUOCUYEPBW-UHFFFAOYSA-N	427.461	2.963	10	1	IFCF	
CCN1C(=O)C(=CC2=C(O)OC3=C4CCCN5CCCC(=CC3=C2C)[C@@H]45)C(=O)NC1=S	2356843373	NLBONVRDIZOANT-SFHVURJKSA-N	439.537	2.745	10	1	IFCF	
Cc1oc2c(O)c3c(c(O)c2c1C(=O)N[C@@H]1CN2CCC1CC2)C(=O)c1ccccc1C3=O	653717885	TVDCORARCMUJOG-OAHLLOKOSA-N	446.459	2.752	10	1	IFCF	
O=C(Nc1nnc(C2=S=CC=C2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	1857631091	LVBGGBXYXDICSP-UHFFFAOYSA-N	434.568	2.591	10	1	IFCF	
O=C(/C=C/c1ccc(O)c(O)c1)OCOC(=O)CCC(=O)OC/C=C\c1ccc(O)cc1	238747014	CYAYALQMUUUHCQ-MLOBKFMHSA-N	442.420	2.897	10	1	IFCF	
O=C1[C@@H]2[C@@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(F)c(Cl)c1	252427079	VCCKJMDESKGTCW-RCCFBDPRSA-N	438.842	2.881	10	1	IFCF	
CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(OC)cc2)CC1	95567874	VUVKLEXVNPPSHO-HXUWFJFHSA-N	436.516	2.715	10	3	IFCF	
CC[C@H](C)C=CC=CC=CC(=O)O[C@@]1(C)C(=O)c2c(cc(O)c(O)c2CO)[C@](C)(O)C1=O	2356753914	OZDXSLAKODUUBR-VCYFOLNLSA-N	444.480	2.580	10	1	IFCF	
CN(C)c1ccc(CN[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(-c3ccccc3)n2)cc1	2356812590	BKFLVQGPDMCOHK-JLLPCOHGSA-N	431.540	2.946	10	1	IFCF	
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O	1857768704	TYYAZOHZYNVFNK-UHFFFAOYSA-N	447.241	2.838	10	1	IFCF	
COc1c2n(C)ccc3c4cc(O)ccc4n4c3c-2c(c1=[S@](C)([O])=O)C[C@H]4NC(C)=O	2356851599	JJBKKJYLGXZLSP-KRWDZBQOSA-N	440.501	2.934	10	1	IFCF	
CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(OC)cc2)CC1	95567873	VUVKLEXVNPPSHO-FQEVSTJZSA-N	436.516	2.715	10	3	IFCF	
CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95846431	AHFPIWRBAUHSCU-KCESLBEFSA-N	435.609	2.768	10	1	IFCF	
CCc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)-c1c(ccc(C(=O)O)c1O)[C@@H](O)[C@H]3O	2356431048	AHUAWCUMCSDHQX-PKTZIBPZSA-N	446.411	2.881	10	1	IFCF	
CC(=O)c1sc(C)c2c1C(=O)c1ccc([C@@H]3C[C@H](N(C)C)[C@@H](O)[C@H](C)O3)c(O)c1C2=O	2356322997	FLFWTWWDTNQYBG-PNFRGXEZSA-N	443.521	2.881	10	1	IFCF	
Cc1sc([C@H](C)O)c2c1C(=O)c1c(ccc([C@@H]3C[C@H](N(C)C)[C@@H](O)[C@@H](C)O3)c1O)C2=O	2356700446	MTQUZTKDGSBXGC-FDANBADXSA-N	445.537	2.732	10	1	IFCF	
Cc1cc(O)c2c3c(c(O)c([C@@H]4C[C@H](N)[C@@H](O)[C@H](C)O4)c2c1)C(=O)c1c(O)cccc1C3=O	2356542596	YNBJLMMIDVNPQX-GXOADNEESA-N	449.459	2.579	10	1	IFCF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O	2356637807	GNLZCKBMSCRFSL-NQIIRXRSSA-N	442.376	2.528	10	1	IFCF	
CCc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)-c1c(ccc(C(=O)O)c1O)[C@H](O)[C@H]3O	2356431047	AHUAWCUMCSDHQX-GOTSBHOMSA-N	446.411	2.881	10	1	IFCF	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(F)c(Cl)c1)[C@H]1CCCN1C21C(=O)c2ccccc2C1=O	33333566	VCCKJMDESKGTCW-FGTMMUONSA-N	438.842	2.881	10	1	IFCF	
CC(C)CN(Cc1ccc(N2CCN(CCO)CC2)cc1)S(=O)(=O)Cc1ccccc1	147261013	GCYZRJDDDULXAJ-UHFFFAOYSA-N	445.629	2.789	10	1	IFCF	
CC[C@H](C)C=CC=CC=CC(=O)O[C@]1(C)C(=O)c2c(cc(O)c(O)c2CO)[C@@](C)(O)C1=O	2356753911	OZDXSLAKODUUBR-JKSZXPKPSA-N	444.480	2.580	10	1	IFCF	
CN(C)c1ccc(CN2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1	34870519	RIRFYKAYGKQCSK-UHFFFAOYSA-N	429.572	2.823	10	1	IFCF	
CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95846993	AHFPIWRBAUHSCU-LVBDUCALSA-N	435.609	2.768	10	1	IFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2ccc3c(c2O1)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O3	2356438463	GZDVWHXUIVEKCI-HCVAFPHWSA-N	436.416	2.987	10	1	IFCF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccc(O)cc1	14436155	KRGDXHCBNLBSJP-TZIWHRDSSA-N	426.377	2.822	10	1	IFCF	biogenic
O=C(NCCCN1CCOCC1)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@H]12	169294146	HXNNJBCZWCQEBJ-GJYPPUQNSA-N	425.451	2.878	10	1	IFCF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	586930932	VYGPZHCWYNRMHV-UHFFFAOYSA-N	447.472	2.873	10	1	IFCF	
CC[C@H](C)C=CC=CC=CC(=O)O[C@@]1(C)C(=O)c2c(cc(O)c(O)c2CO)[C@@](C)(O)C1=O	2356753912	OZDXSLAKODUUBR-NDMGQTORSA-N	444.480	2.580	10	1	IFCF	
CN(C)CCSCCNc1ccc2c3c(nn2CCN(C)C)-c2cnccc2C(=O)c13	95586365	LXUUBFKSSUTUAB-UHFFFAOYSA-N	438.601	2.911	10	1	IFCF	
CN1/C(=c2\s/c(=C\c3cc[n+](C)cc3)n(Cc3ccccc3)c2=O)Sc2ccccc21	28096972	BOLNVCJYPFPUFK-WJTDDFOZSA-N	444.605	2.919	10	1	IFCF	
CCN1C(=O)C(=CC2=C(O)OC3=C4CCCN5CCCC(=CC3=C2C)[C@H]45)C(=O)NC1=S	2356843372	NLBONVRDIZOANT-GOSISDBHSA-N	439.537	2.745	10	1	IFCF	
Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]1N=[N+]=[N-])OC2	38155282	NENSOAFAVKYDHT-IBICPHEQSA-N	449.360	2.854	10	1	IFCF	
O=C1c2ccc(Br)c(O)c2C(=O)c2c1cc(CO)c(Br)c2O	2356425324	CVYWFROAOPDDTL-UHFFFAOYSA-N	428.032	2.891	10	1	IFCF	
Nc1cc(C(=O)Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)ccc1O	73240849	HKABVAZPZRSPQV-UHFFFAOYSA-N	437.360	2.789	10	1	IFCF	
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NCCO)cccc23)cc1	5742193	YOVNKCPYSFMDPL-UHFFFAOYSA-N	436.493	2.501	10	1	IFCF	
Nc1ccc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1	28825693	FQFNEQAVIIFAEY-TZIWHRDSSA-N	425.393	2.699	10	1	IFCF	
CC(=O)OC[C@@H]1[C@@H](c2ccc(O)c(O)c2)O[C@@H](c2ccc(O)c(O)c2)[C@H]1COC(C)=O	2356767501	CLHSJKAIBATYFJ-WWLNLUSPSA-N	432.425	2.680	10	1	IFCF	
CC(=O)N1CCN(c2ccc(CN(C3CC3)S(=O)(=O)Cc3ccccc3)cc2)CC1	147262493	RQACVPGAZUWYCX-UHFFFAOYSA-N	427.570	2.850	10	1	IFCF	
O=C1Nc2ccccc2/C1=C1/SC(=S)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O	70462957	RPZSIFSUKPVJEW-PQDJCJPTSA-N	426.475	2.612	10	1	IFCF	
CN(C)CCCNc1ccc(NCCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O	31430846	CNGKXZFBPNRCIV-UHFFFAOYSA-N	440.544	2.600	10	1	IFCF	
COc1ccc2c3c(n(CCCN4CCOCC4)c(=O)c2c1)-c1cc2c(cc1C3=O)OCO2	138134879	FWVKXQIHLAPLJC-UHFFFAOYSA-N	448.475	2.673	10	1	IFCF	
CN(CCC[C@]1(O)[C@H]2CCN(C)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1	95593119	XWEIVFWMWDDUCW-KVBLMNPTSA-N	426.513	2.718	10	1	IFCF	
O=C(NN1C(=O)/C(=C\[C@@H]2C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1	49111332	LUVLOPAQSZGUFA-NCPSJORJSA-N	440.462	2.720	10	1	IFCF	
Cc1n[nH]c(N)c1-c1nc2ccc(S(=O)(=O)NCCc3ccc(N)cc3)cc2s1	114399400	UBMKFDLHHZYUII-UHFFFAOYSA-N	428.543	2.680	10	1	IFCF	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NCc4ccc(N(C)C)cc4)CO[C@@H]23)cc1	2356805890	AEFOJYBYQVBISH-AFXVXQJMSA-N	439.512	2.828	10	1	IFCF	
CN(C)CCNC(=O)c1cccc2nc3ccc4c(NS(C)(=O)=O)cccc4c3nc12	27857979	AVRWZKBTKOHVDO-UHFFFAOYSA-N	437.525	2.599	10	1	IFCF	
COc1ccc(Cn2c(C)c(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)c(OC)c1	473098269	FPVVJRMVVJWMDH-UHFFFAOYSA-N	435.505	2.930	10	1	IFCF	
COc1ccc2c(c1OC)[C@@H](c1ccc(N3CCS(=O)(=O)CC3)cc1)N(C)[C@H](C)C2	962567128	JSNYIFZOJWSBBI-OPAMFIHVSA-N	430.570	2.904	10	1	IFCF	
N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)N/C=C\c1cc(O)c(O)c(O)c1	207850262	YTHSWGAFCFXWGB-NQHOJNORSA-N	432.274	2.704	10	1	IFCF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1ccccc12	962896167	ALVDDOOXGRKGLJ-FBOFTVOISA-N	435.407	2.782	10	1	IFCF	
CN(C)c1ccc(CN2C(=S)N(CC3CCCCC3)[C@@H]3[C@H]4C[C@H](O)[C@@H](OC4=O)[C@@H]32)cc1	2356820378	FKFPXKCGQYRLQA-PVIWCNJMSA-N	443.613	2.779	10	1	IFCF	
C[n+]1c(C=C2C=CN(CC(=O)NCCOCCN)c3ccccc32)sc2ccccc21	1857568928	PSKWGBWRKSLGPZ-UHFFFAOYSA-O	435.573	2.692	10	1	IFCF	
CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1	95584549	OQPYDZQJBICVMH-SYYKKAFVSA-N	439.604	2.648	10	1	IFCF	
O=C(/C=C/c1ccc(O)c(O)c1)OCCn1cc(COC(=O)/C=C/c2ccccc2)nn1	40865931	KETMVSVVUMRVOJ-AMMQDNIMSA-N	435.436	2.703	10	1	IFCF	
Nc1ccc(C(=O)Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)cc1O	73223489	NUXVWECZIODHRU-UHFFFAOYSA-N	437.360	2.789	10	1	IFCF	
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(N2CCNCC2)cc1	72122930	PNFQLTFHCMCCHD-UHFFFAOYSA-N	432.524	2.978	10	1	IFCF	
CC(C)CC[C@H]1O[C@@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)c1sc(=O)n(C)c1C3=O	14593992	VELDCVOCBUIETA-DGCLKSJQSA-N	445.493	2.821	10	1	IFCF	biogenic
CC(=O)O[C@@H](COC(=O)/C=C/c1ccc(O)cc1)COC(=O)/C=C/c1ccc(O)c(O)c1	49784523	GLVFLAONFKWEJN-AKJPVRNSSA-N	442.420	2.548	10	1	IFCF	
O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@H](O)C3)O1	198806262	UIZLSKIGXWVKKZ-LEDSTXDGSA-N	436.416	2.987	10	1	IFCF	
CCOc1ccc(C2=NNC(c3ccc(N4CCOCC4)cc3)=c3ccccc3=N2)cc1	8672225	QNIVXKRCKCKBNB-UHFFFAOYSA-N	426.520	2.663	10	3	IFCF	
COc1cccc(/C=C2\SC(=S)NC2=O)c1OCN1C(=O)c2ccccc2C1=O	1857770812	LVKBTXGLDZLROA-DHDCSXOGSA-N	426.475	2.817	10	1	IFCF	
O=C1Nc2ccccc2/C1=C1/SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O	70462956	RPZSIFSUKPVJEW-DQHOPXMZSA-N	426.475	2.612	10	1	IFCF	
NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NS(=O)(=O)Nc4ccccc4)cc23)c1	299833776	ZOEKLDLQQXDJBZ-UHFFFAOYSA-N	443.510	2.646	10	1	IFCF	
CC(=O)O[C@H](COC(=O)/C=C/c1ccc(O)cc1)COC(=O)/C=C/c1ccc(O)c(O)c1	49784524	GLVFLAONFKWEJN-ROFDTJRBSA-N	442.420	2.548	10	1	IFCF	
NS(=O)(=O)c1ccc(CCc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1	586930363	RCEZDAQHQPGTMJ-UHFFFAOYSA-N	431.473	2.771	10	1	IFCF	
CN(C)c1ccc(CNC(=O)[C@]2(C)Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)cc1	61929332	DCSSVQXRXURRPN-VWLOTQADSA-N	430.508	2.924	10	3	IFCF	
Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1N=[N+]=[N-])OC2	13561129	NENSOAFAVKYDHT-IVKWSQIHSA-N	449.360	2.854	10	1	IFCF	
CCN(CC)/[N+]([O-])=N/Oc1cc(O/N=[N+](/[O-])N(CC)CC)c([N+](=O)[O-])cc1[N+](=O)[O-]	40566913	FLGULEKPOLVZGO-KBNZVFGVSA-N	430.378	2.529	10	1	IFCF	
O=C(NCCCN1CCN(C(=O)/C=C/c2ccccc2Cl)CC1)c1ccc(O)c(O)c1	58591382	SXHQOGHVICOPJM-VQHVLOKHSA-N	443.931	2.729	10	1	IFCF	
CCOC(=O)[P@](=O)(OCC)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1N=[N+]=[N-]	299809752	UJPQXYKPTBTVPZ-ZONAKODJSA-N	431.342	2.626	10	1	IFCF	
O=C1[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@@]12NCCc1nc3ccccn3c12	962981169	DSLNZGLXKVSFNQ-QPPBQGQZSA-N	429.432	2.543	10	1	IFCF	
CCc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)-c1c(ccc(C(=O)O)c1O)[C@@H](O)[C@@H]3O	2356431046	AHUAWCUMCSDHQX-DHIUTWEWSA-N	446.411	2.881	10	1	IFCF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95846450	AHFPIWRBAUHSCU-XQQXVUDOSA-N	435.609	2.768	10	1	IFCF	
O=C1NC(=O)C(=Cc2cccn2CCCn2c3ccccc3c(=O)c3ccccc32)C(=O)N1	1857562475	HPGSMPKDUBOXTK-UHFFFAOYSA-N	440.459	2.796	10	1	IFCF	
COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc2c(c1)OCCN2C	34636923	ZRUNANSKDLPRLV-IYBDPMFKSA-N	446.573	2.511	10	1	IFCF	
O=C(NCCCN1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]12	59846717	HXNNJBCZWCQEBJ-GPMSIDNRSA-N	425.451	2.878	10	3	IFCF	
COc1ccc(N2CCOCC2)cc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O	95565359	CYRPQEAYVKUZFO-UHFFFAOYSA-N	447.894	2.700	10	1	IFCF	
Cc1c(CC(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1	103232558	HYKQBYWDOROHEG-UHFFFAOYSA-N	430.501	2.646	10	1	IFCF	
CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl	28020916	ALANKILOFFKDDJ-UHFFFAOYSA-N	434.297	2.932	10	1	IFCF	
CCOC(=O)[C@@]1(C)C(N=Nc2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	299813274	AYZFJCSPILFTJX-HXUWFJFHSA-N	444.469	2.556	10	1	IFCF	
Cc1nc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(CO)c(CN)c1O	103278204	JMEWMEDRHFOMPK-WCWDXBQESA-N	428.474	2.658	10	1	IFCF	
CCCOCCn1c(=O)c(NCc2cnccn2)nc2cnc(-c3ccc(OC)nc3)cc21	45245642	HCCNBKFJYUWLEX-UHFFFAOYSA-N	447.499	2.691	10	1	IFCF	in-vitro
CC[C@H](C)C=CC=CC=CC(=O)O[C@]1(C)C(=O)c2c(cc(O)c(O)c2CO)[C@](C)(O)C1=O	2356753913	OZDXSLAKODUUBR-NGSRUVMCSA-N	444.480	2.580	10	1	IFCF	
O=C1[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@]12NCCc1nc3ccccn3c12	962981186	DSLNZGLXKVSFNQ-ZJSXRUAMSA-N	429.432	2.543	10	1	IFCF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3ccco3)C2)c1	785634	XCWPDURZLHJNPF-YADHBBJMSA-N	449.507	2.987	10	1	IFCF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)Cc2ccccc2OC)C1	4202223	VEEHZLGQJAWFLQ-VXKWHMMOSA-N	439.556	2.923	10	1	IFCF	
COC(=O)c1ccc(Cn2c(C)c(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc1	473107172	HSJIZZIZLHCPQB-UHFFFAOYSA-N	433.489	2.699	10	1	IFCF	
COC(=O)c1cc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)ccc1N	1857763303	UEWHXICECAOPNW-OQLLNIDSSA-N	432.479	2.991	10	1	IFCF	
Cn1c(O[C@H]2CCN(c3ccc(CN4CCCCC4)cc3)C2)nc(-c2ccncn2)cc1=O	198763593	JVQYQXZPECSUPU-NRFANRHFSA-N	446.555	2.881	10	1	IFCF	
COc1cc2nc3c(nc2cc1C(=O)O)c(C(=O)NCCN(C)C)c(O)c1ccccc13	3777806	CWXOTYALTFTBAO-UHFFFAOYSA-N	434.452	2.640	10	1	IFCF	investigational
COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO)c2C)cc1	73240209	UMPZJQTXLJMIRY-UHFFFAOYSA-N	443.521	2.943	10	1	IFCF	
COC(=O)c1cc(Br)c2[nH]c(-c3cc(NS(C)(=O)=O)ccc3O)nc2c1	586948464	GWAMWNWZRFHONP-UHFFFAOYSA-N	440.275	2.856	10	1	IFCF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1	586949095	QCRUTUXESKRMRZ-UHFFFAOYSA-N	426.248	2.768	10	1	IFCF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95848379	AHFPIWRBAUHSCU-KGYLXKDPSA-N	435.609	2.768	10	1	IFCF	
CCNc1nc(NCC)n2c(SCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)nnc2n1	8692231	LWVHFLOBORNJGX-RBZFPXEDSA-N	432.598	2.902	10	1	IFCF	
CC(C)NC(=O)N1CCCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1	40565188	GKOHUTDMBTZDHE-UHFFFAOYSA-N	429.477	2.748	10	1	IFCF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1	586949070	PMIRVJIAQXCGJW-UHFFFAOYSA-N	427.236	2.978	10	1	IFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cc(F)ccc3F)O[C@@H](CO)[C@@H]1O2	95901431	PXUWSZVSXCWDJI-DJTDUFQSSA-N	432.467	2.732	10	1	IFCF	
Nc1ccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	791349	KPVNFPVTTALECB-IRLDBZIGSA-N	437.544	2.555	10	1	IFCF	
Nc1ccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	791353	KPVNFPVTTALECB-RBBKRZOGSA-N	437.544	2.555	10	1	IFCF	
Cc1c(C(=O)NCCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1	64539297	BGUBJDJONYYYEQ-UHFFFAOYSA-N	440.569	2.782	10	1	IFCF	
O=C1[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@]12NCCc1nc3ccccn3c12	962981183	DSLNZGLXKVSFNQ-XUZZJYLKSA-N	429.432	2.543	10	1	IFCF	
COc1cc2c3c(n(CCCN(C)C)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	27647929	UYIMRGCQWUTROS-UHFFFAOYSA-N	436.464	2.911	10	1	IFCF	
NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)S2)cc1	299866229	VLEYYBBOEJLVQV-CXUHLZMHSA-N	427.463	2.523	10	1	IFCF	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1	1857560463	QRPSEAYDNJVXNM-AWEZNQCLSA-N	433.511	2.808	10	1	IFCF	
Cc1sc([C@H](C)O)c2c1C(=O)c1c(ccc([C@@H]3C[C@H](N(C)C)[C@H](O)[C@H](C)O3)c1O)C2=O	2356700448	MTQUZTKDGSBXGC-ZODNZIICSA-N	445.537	2.732	10	1	IFCF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cccc(O)c1)c1cc(O)c(O)c(O)c1	24215191	WIQCSOBUDIJVAD-TZIWHRDSSA-N	426.377	2.822	10	1	IFCF	
CC(=O)c1sc(C)c2c1C(=O)c1ccc([C@@H]3C[C@H](N(C)C)[C@H](O)[C@@H](C)O3)c(O)c1C2=O	2356322999	FLFWTWWDTNQYBG-UMPSZQNBSA-N	443.521	2.881	10	1	IFCF	
Cc1cccc2c1O[P@](=O)(OC[C@@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]1N=[N+]=[N-])OC2	38155283	NENSOAFAVKYDHT-FGDLRLLUSA-N	449.360	2.854	10	1	IFCF	
CN(C)c1ccc(/C=C2/C[C@](CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1	87613154	FYPSFKVUNBXRFF-AAKHDSTQSA-N	426.425	2.579	10	1	IFCF	
Nc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O	263611749	XLDBFKFFJKGSTN-UHFFFAOYSA-N	439.427	2.742	10	1	IFCF	
COc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3NCc2ccc(N(C)C)cc2)cc1	2356869473	XMOGWHBCAIQRHG-GXRSIYKFSA-N	427.501	2.634	10	1	IFCF	
COC(=O)[C@H](CN(C)C)NC(=O)c1cccc2nc3ccc4c(OC)cccc4c3nc12	27769926	IBMHXIHITBJPCY-IBGZPJMESA-N	432.480	2.778	10	1	IFCF	
COc1cccc([C@@H]2SCC(=O)N2NC(=O)CSc2nc3ccccc3[nH]2)c1O	49053409	RBMVQHNFJMMCKP-SFHVURJKSA-N	430.511	2.675	10	1	IFCF	
COc1ccc(-c2c3c(nc4nc(O)[nH]c(=O)c24)-c2ccccc2C3=O)c(OC)c1OC	71329829	UFKDFFJHVIUZAG-UHFFFAOYSA-N	431.404	2.928	10	1	IFCF	
CC[C@@](O)(C(=O)NC(C)C)c1cc2n(c(=O)c1COC(C)=O)Cc1cc3ccccc3nc1-2	31425230	CRUCPCCNRBFPJH-VWLOTQADSA-N	449.507	2.611	10	1	IFCF	
Cc1ccc(C)n1-c1cc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)ccc1C(=O)O	220973093	LSBTVCBMGUFMRA-UHFFFAOYSA-N	432.480	2.786	10	1	IFCF	
CCNC(=O)Nc1nc2cc(-c3cc(C)n(C)c(=O)c3)c(OC[C@H]3CCOC3)nc2s1	169340147	PIISHUMRZZYUSO-ZDUSSCGKSA-N	443.529	2.922	10	1	IFCF	
O=C1c2ccccc2C(=O)c2c1oc1c3c(ccc21)OCN(C[C@H]1CCS(=O)(=O)C1)C3	1857599954	KPIVZDATOGKUGY-CYBMUJFWSA-N	437.473	2.795	10	1	IFCF	
COc1cc(Cc2cc(Cc3cc(OC)c(O)c(OC)c3)c(N)nc2N)cc(OC)c1O	27302520	RESSQJOOQPQSEQ-UHFFFAOYSA-N	441.484	2.873	10	1	IFCF	
Nc1ccc(NC(=O)C[C@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1	29326342	RLNCVHPIPJYFSQ-CQSZACIVSA-N	429.274	2.551	10	1	IFCF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95846416	AHFPIWRBAUHSCU-GBPOLFSSSA-N	435.609	2.768	10	1	IFCF	
O=c1oc2c(O)c(Oc3ccc(O)c(O)c3O)cc3c(=O)oc4c(O)c(O)cc1c4c23	15150733	LGMNKSBINQXDAI-UHFFFAOYSA-N	426.289	2.516	10	1	IFCF	biogenic
O=C1[C@@H]2[C@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	8498169	VCCKJMDESKGTCW-KURKYZTESA-N	438.842	2.881	10	1	IFCF	
COc1c(-c2cc(O)c(O)c(O)c2)oc2cc(OCCN3CCCC3)cc(O)c2c1=O	473110879	XAJONBYZYSZKSV-UHFFFAOYSA-N	429.425	2.766	10	1	IFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)ccc21	587413965	UPXWGNPMWVJUFD-QPPBQGQZSA-N	449.415	2.963	10	1	IFCF	
O=C(OCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	49803699	MLDOJAWEIYORFI-UHFFFAOYSA-N	436.413	2.885	10	1	IFCF	
COc1ccc(CCN(C)CCCN2CCc3cc(O)c(O)cc3CC2=O)cc1OC	29313422	BVTKFIOSXHEDTE-UHFFFAOYSA-N	428.529	2.607	10	1	IFCF	
COc1ccc2c(c1)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN1CCOCC1)C2=O	95594171	IUKDGEDYLBGBJQ-UHFFFAOYSA-N	449.463	2.852	10	1	IFCF	
N[C@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)NC=Cc1cc(O)c(O)c(O)c1	2356736005	YTHSWGAFCFXWGB-CQSZACIVSA-N	432.274	2.704	10	1	IFCF	
CCN(CC)CCn1nc2c3c(c(NCCN4CCNCC4)ccc31)C(=O)c1ccccc1-2	28758837	ULXQIVNKJXAZIG-UHFFFAOYSA-N	446.599	2.907	10	1	IFCF	
CN1Cc2c(C3=CCCN(CC(=O)N4CC(O)C4)C3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772578933	IHEXXFXOQWQKTN-UHFFFAOYSA-N	447.514	2.611	10	1	IFCF	
Cn1c(O)c(C2=NNC(=O)C2=CNc2ccc(Br)cc2)c(=O)c2ccccc21	2356832963	IEBOAWAHTICOLI-UHFFFAOYSA-N	439.269	2.837	10	1	IFCF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95848955	AHFPIWRBAUHSCU-YWNPBTLJSA-N	435.609	2.768	10	1	IFCF	
COC(=O)Cn1c(O)c(/N=N/C(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21	101877246	NGCMWYACMHJBBL-OCOZRVBESA-N	438.440	2.634	10	1	IFCF	
O=C1c2cc3c(cc2-c2c1c1ccc(Cl)cc1c(=O)n2CCCNCCO)OCO3	653691266	UWXUPGPYKSOJJG-UHFFFAOYSA-N	426.856	2.567	10	1	IFCF	
COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)nc4)C3=O)CC2)cc1	64728768	KNJAZWBSHBRZEI-UHFFFAOYSA-N	433.295	2.889	10	1	IFCF	
CCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)c(OC[C@H]3CCOC3)nc2s1	169340145	AGSYKJIWHRFWAL-LBPRGKRZSA-N	429.502	2.614	10	1	IFCF	
COc1ccc(OC(C)=O)c2c1C(=O)c1c(cc(OC(C)=O)c(C)c1OC(C)=O)C2=O	14760897	RIMFDLSMNFTFHL-UHFFFAOYSA-N	426.377	2.555	10	1	IFCF	biogenic
C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2ccc([C@@H]4C[C@H](O)[C@@H](O)[C@H](C)O4)c(O)c2C3=O)C1	2356416443	UGXVRYOFBKKCJN-TWAHTSEBSA-N	436.460	2.504	10	1	IFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	587414019	VBDZEJMFXOGYJF-ZJSXRUAMSA-N	449.415	2.963	10	1	IFCF	
COC(=O)c1ccc2c3c(n(CCCN4CCOCC4)c(=O)c2c1)-c1ccccc1C3=O	95583849	QHXGLDVICRZNBA-UHFFFAOYSA-N	432.476	2.722	10	1	IFCF	
CCc1cc(NCCO)c2c(O)c3c(cc2c1C(=O)OC)C(=O)c1cccc(O)c1C3=O	13366521	QVWKTLMTBZYNTJ-UHFFFAOYSA-N	435.432	2.780	10	1	IFCF	biogenic
Cc1cc(OC(=O)c2cc(O)c(O)c(O)c2)ccc1OC(=O)c1cc(O)c(O)c(O)c1	84688012	LZAULTKHGUABNC-UHFFFAOYSA-N	428.349	2.667	10	1	IFCF	
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1[C@@]21N[C@H](C(=O)O)Cc2cccc(F)c21	962897905	LQECHLXRMXZTDS-SSOJOUAXSA-N	449.434	2.989	10	1	IFCF	
O=C1c2cccc(O)c2C(=O)c2c(OCCN(CCO)Cc3ccccc3)ccc(O)c21	13602177	QOOGCUNFIKRTJR-UHFFFAOYSA-N	433.460	2.747	10	1	IFCF	
CCOC(=O)[C@@]1(C)C(/N=N/c2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	101691792	AYZFJCSPILFTJX-QAHCAUCSSA-N	444.469	2.556	10	1	IFCF	
COc1ccc(N2CCN(C(=O)CCCC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1	4056885	MIZHIDOGSVLAAH-UHFFFAOYSA-N	442.541	2.727	10	3	IFCF	
COc1ccc(N2CCN(C(=O)Nc3ccc(OC)c(N4CCN(C)CC4)c3)CC2)cc1	836547	HCTBJYWMGCQPOS-UHFFFAOYSA-N	439.560	2.810	10	1	IFCF	
COC(=O)[C@@H](CN(C)C)NC(=O)c1cccc2nc3ccc4c(OC)cccc4c3nc12	27769919	IBMHXIHITBJPCY-LJQANCHMSA-N	432.480	2.778	10	1	IFCF	
COC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(OC)cc4)CC3)c(OC)cc2c1=O	1772634925	FGDGEYJIANQLFK-UHFFFAOYSA-N	437.496	2.654	10	1	IFCF	
COc1c(OC)c(OC)c2c(c1OC)C(=O)c1c(OC)c(OC)c(OC)c(OC)c1C2=O	29563442	ARXMABBLYLZTCF-UHFFFAOYSA-N	448.424	2.531	10	1	IFCF	
CC(=O)O[C@H](COC(=O)C=Cc1ccc(O)cc1)COC(=O)C=Cc1ccc(O)c(O)c1	2356389081	GLVFLAONFKWEJN-LJQANCHMSA-N	442.420	2.548	10	1	IFCF	
COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1O)-c1cc2c(cc1C3=O)OCO2	95575725	RFRQXMPMSQOGQU-UHFFFAOYSA-N	445.431	2.943	10	1	IFCF	
Nc1ccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	791348	KPVNFPVTTALECB-IFMALSPDSA-N	437.544	2.555	10	1	IFCF	
CNc1ccc(NCCO)c2c1[C@@]1(NCCc3c(C(=O)O)cccc31)c1ccccc1C2=O	963135002	VFUZBKNLAHGMGP-SANMLTNESA-N	443.503	2.813	10	1	IFCF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](/C=C\c3ccccc3)(c3ccccc3O)N2C(=O)[C@@H]2CCCN12	963225916	VVMQNJPAHZDYNS-UWUMDZKWSA-N	440.503	2.830	10	1	IFCF	
Cc1sc([C@H](C)O)c2c1C(=O)c1c(ccc([C@@H]3C[C@H](N(C)C)[C@@H](O)[C@H](C)O3)c1O)C2=O	2356700447	MTQUZTKDGSBXGC-HXMISUIJSA-N	445.537	2.732	10	1	IFCF	
Cn1c(O[C@@H]2CCN(c3ccc(CN4CCCCC4)cc3)C2)nc(-c2ccncn2)cc1=O	198763577	JVQYQXZPECSUPU-OAQYLSRUSA-N	446.555	2.881	10	1	IFCF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1ccccc12	962896170	ALVDDOOXGRKGLJ-LYAKXMMSSA-N	435.407	2.782	10	1	IFCF	
CC(=O)OC[C@H]1[C@@H](c2ccc(O)c(O)c2)O[C@@H](c2ccc(O)c(O)c2)[C@H]1COC(C)=O	2356767399	CLHSJKAIBATYFJ-NLZGTENKSA-N	432.425	2.680	10	1	IFCF	
Nc1c(S(=O)(=O)O)cc(Nc2ccc(C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O	45389821	QNQAEGCXDAVKAX-UHFFFAOYSA-N	438.417	2.733	10	1	IFCF	
C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@@H]32)=N1	100137657	SJMDVRHHCNYCDG-UKYAFMKFSA-N	442.585	2.976	10	1	IFCF	
O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2O)CC1	95582675	GYFBJHJJDNSIBH-UHFFFAOYSA-N	425.573	2.759	10	1	IFCF	
O=C(OCCCCCN1CCOCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	209401650	IMJFNYZDUXKVEW-UHFFFAOYSA-N	439.464	2.533	10	1	IFCF	
O=C1c2ccccc2C(=O)c2c1oc1c3c(ccc21)OCN(C[C@@H]1CCS(=O)(=O)C1)C3	1857599955	KPIVZDATOGKUGY-ZDUSSCGKSA-N	437.473	2.795	10	1	IFCF	
CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cc(F)ccc3F)O[C@@H](CO)[C@H]1O2	95901429	PXUWSZVSXCWDJI-XKAWVMRWSA-N	432.467	2.732	10	1	IFCF	
COc1ccc(C/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)cc1	169692313	SHWFRVMWKPXCRE-QZQOTICOSA-N	433.490	2.823	10	1	IFCF	
COc1cccc([C@H]2SCC(=O)N2NC(=O)CSc2nc3ccccc3[nH]2)c1O	49053405	RBMVQHNFJMMCKP-GOSISDBHSA-N	430.511	2.675	10	1	IFCF	
COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4ccnc(Cl)c4)C3=O)CC2)cc1	64712218	GPWAJMQYJFEJHU-UHFFFAOYSA-N	433.295	2.889	10	1	IFCF	
CCCOCCn1c(=O)c(NC[C@@H]2CCCO2)nc2cnc(-c3ccc(OC)nc3)cc21	43151016	WQNRPUZSDCBDJG-KRWDZBQOSA-N	439.516	2.880	10	1	IFCF	
Nc1ccc(Oc2ccc3nc([C@@H](O)[C@H](O)C(=O)Nc4ccc([N+](=O)[O-])cc4)[nH]c3c2)cc1	587272514	NKMPVOMLLSAVLT-PMACEKPBSA-N	449.423	2.879	10	1	IFCF	
COc1cc2c3c(c1)O[C@@]1(c4c(ccc(O)c4O)C(=O)c4c(O)ccc(O)c41)[C@@H](C2)C3=O	587453240	XSFIWHUTDKGQDS-FNODVLLQSA-N	432.384	2.753	10	1	IFCF	
COc1ccc(N2CCN(c3cc(C(=O)NC4CCCCC4)ncn3)CC2)cc1OC	61906243	FKRRAJJNXBAQIA-UHFFFAOYSA-N	425.533	2.883	10	3	IFCF	
Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1N=[N+]=[N-])OC2	13561128	NENSOAFAVKYDHT-KBVPZCQFSA-N	449.360	2.854	10	1	IFCF	
COc1cc2c3c(c1)O[C@](c1cc(O)c(O)c(O)c1)(c1ccc(O)c(O)c1O)[C@@H](C2)C3=O	587453347	YNAZUUUPVXEBRF-ZAMGYDSWSA-N	438.388	2.620	10	1	IFCF	
Cc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O	13861589	ZBRSNWWNTFRHJQ-WUKNDPDISA-N	433.250	2.730	10	1	IFCF	
O=C1C[C@H](c2ccc(O)cc2)c2c(cc(O)c3c2O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C3)O1	13396935	NHAIWTJLRMSZKP-OTURYTIQSA-N	436.416	2.987	10	1	IFCF	biogenic
COC(=O)Cn1c(O)c(/N=N\C(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21	15836987	NGCMWYACMHJBBL-IZHYLOQSSA-N	438.440	2.634	10	1	IFCF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(I)cc3[nH]2)c1	586948150	DFZPFQWGQVMGNS-UHFFFAOYSA-N	429.239	2.912	10	1	IFCF	
CC(=O)OC[C@H]1[C@H](c2ccc(O)c(O)c2)O[C@H](c2ccc(O)c(O)c2)[C@H]1COC(C)=O	95909802	CLHSJKAIBATYFJ-WGKKAQPQSA-N	432.425	2.680	10	1	IFCF	biogenic,in-vitro
CCOC(=O)COc1ccc(C(=O)c2cc(CN)c(O)c(CN)c2)c(Cl)c1Cl	29344357	CHANDFQUJOQEGD-UHFFFAOYSA-N	427.284	2.789	10	1	IFCF	
Nc1c(S(=O)(=O)O)cc(Nc2ccccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O	40953702	CRGRFFSHCCZVQW-UHFFFAOYSA-N	438.417	2.733	10	1	IFCF	
CN(C)c1ccc(CN2C(=S)N(CC3CCCCC3)[C@H]3[C@H]2[C@@H]2OC(=O)[C@@H]3C[C@@H]2O)cc1	2356820377	FKFPXKCGQYRLQA-OQEHDIDLSA-N	443.613	2.779	10	1	IFCF	
CCNC(=O)Nc1nc2cc(-c3cc(C)n(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1	103264844	WXDNPHNYOBOIQM-UHFFFAOYSA-N	445.545	2.964	10	1	IFCF	
CCOC(=O)[C@]1(C)C(N=Nc2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	299813273	AYZFJCSPILFTJX-FQEVSTJZSA-N	444.469	2.556	10	1	IFCF	
O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(N1)C(=O)Nc1cc(O)c(O)cc12	963169141	HEFJMGQEFXYKPW-YVEFUNNKSA-N	428.750	2.565	10	1	IFCF	
CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)c2c(C)sc(C(C)=O)c2C3=O)O[C@H](C)[C@H]1O	2356390315	YASCEIHFCDMBPN-CCMDXAHDSA-N	429.494	2.539	10	1	IFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2ccc3c(c2O1)C[C@@H](O)[C@H](c1ccc(O)c(O)c1)O3	2356438466	GZDVWHXUIVEKCI-ZTWLPKFNSA-N	436.416	2.987	10	1	IFCF	
CN(C)c1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1	26364089	ONKSJAPCWBFMMV-HXUWFJFHSA-N	437.548	2.635	10	3	IFCF	
O=C(Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1	14643155	XQLJWQWRTLHKGO-SFHVURJKSA-N	442.376	2.911	10	1	IFCF	biogenic,in-vitro
Nc1ccc(N2CCN(c3cccc(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)n3)CC2)cc1	139570116	BXDQWRAXYQGLGJ-LZWISDTBSA-N	447.583	2.660	10	1	IFCF	
CCNC(=O)Nc1nc2cc(-c3cc(C)n(C)c(=O)c3)c(OC[C@@H]3CCOC3)nc2s1	169340146	PIISHUMRZZYUSO-CYBMUJFWSA-N	443.529	2.922	10	1	IFCF	
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1[C@]21N[C@H](C(=O)O)Cc2cccc(F)c21	962897899	LQECHLXRMXZTDS-GKVSMKOHSA-N	449.434	2.989	10	1	IFCF	
CN(CCCCOc1ccc(N)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	49016954	URKGIAVYQXNXKF-QFIPXVFZSA-N	431.487	2.817	10	1	IFCF	
CN1CCN(CCCn2ccc(-c3cnc4c(-c5ccsc5)cnn4c3)cc2=O)CC1	21290201	QZNBJKPMALDRGE-UHFFFAOYSA-N	434.569	2.924	10	1	IFCF	
CN(C)c1ccc(CN2C(=S)N(CC3CCCCC3)[C@@H]3[C@H]4C[C@@H](O)[C@@H](OC4=O)[C@@H]32)cc1	2356820379	FKFPXKCGQYRLQA-ZGJYDULXSA-N	443.613	2.779	10	1	IFCF	
C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@@H]32)=N1	100137645	SJMDVRHHCNYCDG-HOWVWPRWSA-N	442.585	2.976	10	1	IFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2ccc3c(c2O1)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O3	2356438465	GZDVWHXUIVEKCI-ODMCQALKSA-N	436.416	2.987	10	1	IFCF	
O=C1C[C@H](c2ccc(O)cc2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1	14926810	NHAIWTJLRMSZKP-WNHYQHMGSA-N	436.416	2.987	10	1	IFCF	biogenic
CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95846401	AHFPIWRBAUHSCU-ZQAYVECASA-N	435.609	2.768	10	1	IFCF	
Cc1cccc(O)c1[C@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963668813	SCFPXNGKCICYSY-HFMPRLQTSA-N	446.503	2.822	10	1	IFCF	
Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H](C)O2)c1O)C3=O	2356739131	COWAHSPQIKCIBE-UVJYZOCSSA-N	434.444	2.907	10	1	IFCF	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3NCc2ccc(N(C)C)cc2)cc1	2356805892	AEFOJYBYQVBISH-SSGKUCQKSA-N	439.512	2.828	10	1	IFCF	
COc1cccc(CN2CCN3C(C(=O)NCc4ccc(N(C)C)cc4)=COC3=NC2=O)c1	205224709	BBJZLCINIIBYGC-UHFFFAOYSA-N	449.511	2.543	10	3	IFCF	
O=C(NCCCN1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@H]12	59846714	HXNNJBCZWCQEBJ-JTDSTZFVSA-N	425.451	2.878	10	3	IFCF	
COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NCc4ccc(N(C)C)cc4)CO[C@H]23)cc1	3841824	XMOGWHBCAIQRHG-DXBBTUNJSA-N	427.501	2.634	10	1	IFCF	biogenic
CCOc1ccc(/C=C2\SC(=S)N(CCN=c3nc(Cl)nc(C)[nH]3)C2=O)cc1	473179224	ADTXUBPKXFCUHW-UVTDQMKNSA-N	435.962	2.967	10	1	IFCF	
COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc(O)c(O)cc1C3=O	95564840	RILQUXKJUULSIQ-UHFFFAOYSA-N	447.447	2.928	10	1	IFCF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95847737	AHFPIWRBAUHSCU-FZONSQQESA-N	435.609	2.768	10	1	IFCF	
COC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21	253947120	NGCMWYACMHJBBL-UHFFFAOYSA-N	438.440	2.634	10	1	IFCF	
CCN(CC)c1nc(NCCNC(=O)c2cc(O)c(O)c(OC)c2)c2ccccc2n1	40631659	VGWOUOKOAXQVQV-UHFFFAOYSA-N	425.489	2.738	10	1	IFCF	
COc1cc2c3c(c1)O[C@@]1(c4ccc(O)c(O)c4C(=O)c4c(O)ccc(O)c41)[C@@H](C2)C3=O	587449382	JKFYEROCGSVDCJ-MCFWBGNESA-N	432.384	2.753	10	1	IFCF	
Cc1cc2c(cc1O)[C@](C)(c1cc(Br)cc([N+](=O)[O-])c1O)N[C@H](C(=O)O)C2	963524218	JYOBJUPJFVRKNY-SCLBCKFNSA-N	437.246	2.939	10	1	IFCF	
O=C(Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)c1cc(O)ccc1O	73240846	XAXCANBRPXRTLZ-UHFFFAOYSA-N	438.344	2.913	10	1	IFCF	
COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCCCCO)c2)ccc1O	85625582	NXJFZPXRASCOES-LJQANCHMSA-N	448.512	2.849	10	1	IFCF	biogenic,in-vitro
Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(ccc([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c1O)C3=O	2356739130	COWAHSPQIKCIBE-OQAOISKESA-N	434.444	2.907	10	1	IFCF	
CCN1CCN(Cc2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccc(OC)c(O)c2)O3)CC1	653784852	HOYSUFOZQVYMAY-FQEVSTJZSA-N	428.485	2.656	10	1	IFCF	
COCc1cc(N2CCNCC2)ccc1CCNC(=O)c1sc2nc(C)ccc2c1N	1857585998	SWCXQMIVHLRRKC-UHFFFAOYSA-N	439.585	2.715	10	1	IFCF	
CC(=O)c1sc(C)c2c1C(=O)c1ccc([C@@H]3C[C@H](N(C)C)[C@H](O)[C@H](C)O3)c(O)c1C2=O	2356322996	FLFWTWWDTNQYBG-FZXCNUEYSA-N	443.521	2.881	10	1	IFCF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3ccco3)C2)c1	785632	XCWPDURZLHJNPF-VXKWHMMOSA-N	449.507	2.987	10	1	IFCF	
C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2ccc([C@@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)c(O)c2C3=O)C1	2356416441	UGXVRYOFBKKCJN-IMXAZAEFSA-N	436.460	2.504	10	1	IFCF	
O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1	38309681	ITBRDITYQFYITL-UHFFFAOYSA-N	438.918	2.618	10	1	IFCF	
CC(C)(CO)CNC(=O)c1ccc2[nH]c(O)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2c1	618008696	ZPPIIWDAWGGQAA-UHFFFAOYSA-N	445.501	2.685	10	1	IFCF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95846017	AHFPIWRBAUHSCU-QPXQOZNCSA-N	435.609	2.768	10	1	IFCF	
Cc1cc(O)c2c3c(c(O)c([C@@H]4C[C@H](N)[C@@H](O)[C@@H](C)O4)c2c1)C(=O)c1c(O)cccc1C3=O	2356542598	YNBJLMMIDVNPQX-MPSDZNFXSA-N	449.459	2.579	10	1	IFCF	
COc1cc2c(c(O)c1OC)C(=O)c1c(O)c(Br)c(O)c(C(C)=O)c1C2=O	2356795253	LTEJMBYRDZEPIG-UHFFFAOYSA-N	437.198	2.561	10	1	IFCF	
COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4cccc(OC)c4)C3=O)CC2)cc1	64596972	AARFYULSFOAWTK-UHFFFAOYSA-N	427.888	2.850	10	1	IFCF	
COc1cc(Cn2c(C)c(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc(OC)c1	473090721	AENOVOKEXPRCCJ-UHFFFAOYSA-N	435.505	2.930	10	1	IFCF	
Cc1cc(C=O)c2c3c(oc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@@H](O)[C@@H](C)O2)cccc1C3=O	2356856862	SECZSTGQTBOVMX-FOMLZVMISA-N	436.416	2.565	10	1	IFCF	
CCN(CC)CCNc1nnc(NCCN(CC)CC)c2c1C(=O)c1ccccc1C2=O	27624934	UTTOKRWHTQSFIG-UHFFFAOYSA-N	438.576	2.759	10	1	IFCF	
COc1cc2c3c(c1)O[C@@](c1cc(O)c(O)c(O)c1)(c1ccc(O)c(O)c1O)[C@@H](C2)C3=O	587453326	YNAZUUUPVXEBRF-NPMABZOXSA-N	438.388	2.620	10	1	IFCF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](/C=C/c3ccccc3)(c3ccccc3O)N2C(=O)[C@@H]2CCCN12	963225915	VVMQNJPAHZDYNS-PEVCVWBISA-N	440.503	2.830	10	1	IFCF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3ccco3)C2)c1	785640	XCWPDURZLHJNPF-FGZHOGPDSA-N	449.507	2.987	10	1	IFCF	
COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](NCc4ccc(N(C)C)cc4)CO[C@@H]23)cc1	2356869474	XMOGWHBCAIQRHG-YSFYHYPLSA-N	427.501	2.634	10	1	IFCF	
CCOC(=O)N1CCN(CCCOc2cc(O)c3c(c2)C(=O)c2ccccc2C3=O)CC1	72181019	OBSOQAKZHOUCLK-UHFFFAOYSA-N	438.480	2.711	10	1	IFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@@H](c2ccc(O)cc2)[C@@H](O)C3)O1	2356673776	UIZLSKIGXWVKKZ-OTURYTIQSA-N	436.416	2.987	10	1	IFCF	
C[C@H]1CN(Cc2ccc(N(C)C)cc2)C[C@@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1	205441189	YKQLNRBWAXAMCE-JXFKEZNVSA-N	436.560	2.613	10	1	IFCF	
C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2ccc([C@@H]4C[C@H](O)[C@@H](O)[C@@H](C)O4)c(O)c2C3=O)C1	2356416442	UGXVRYOFBKKCJN-LDZNGEBZSA-N	436.460	2.504	10	1	IFCF	
CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1	103264841	BHGVYFYZPZRTFZ-UHFFFAOYSA-N	431.518	2.655	10	1	IFCF	
CN(Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)S(=O)(=O)c1cccnc1	586928717	IRZRRIOBECBIPY-UHFFFAOYSA-N	432.461	2.554	10	1	IFCF	
CC(C)NCCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21	144074461	RNRUDSDKXMGQLH-UHFFFAOYSA-N	429.550	2.743	10	1	IFCF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)Cc2ccccc2OC)C1	4202220	VEEHZLGQJAWFLQ-FGZHOGPDSA-N	439.556	2.923	10	1	IFCF	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1	1857555363	ISOFKVOXHQBGCK-AWEZNQCLSA-N	449.510	2.508	10	1	IFCF	
CCOC(=O)N1CCN(Cc2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccc(O)cc2)O3)CC1	1772619131	FVVXZQWJGWOBKH-IBGZPJMESA-N	442.468	2.784	10	1	IFCF	
N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)NC=Cc1cc(O)c(O)c(O)c1	2356736004	YTHSWGAFCFXWGB-AWEZNQCLSA-N	432.274	2.704	10	1	IFCF	
Cc1ccc(S(=O)(=O)n2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)cc1	40394912	OKDQQPUPIWSHAJ-UHFFFAOYSA-N	437.477	2.621	10	1	IFCF	
CCCOCCn1c(=O)c(NC[C@H]2CCCO2)nc2cnc(-c3ccc(OC)nc3)cc21	45314884	WQNRPUZSDCBDJG-QGZVFWFLSA-N	439.516	2.880	10	1	IFCF	
CCOC(=O)[C@]1(C)C(/N=N/c2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	101691786	AYZFJCSPILFTJX-UTTYWZDOSA-N	444.469	2.556	10	1	IFCF	
CCOC(=O)[C@]1(C)C(/N=N\c2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1	3671179	AYZFJCSPILFTJX-LPNGOHTBSA-N	444.469	2.556	10	1	IFCF	
Cc1cccc2c1O[P@](=O)(OC[C@@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1N=[N+]=[N-])OC2	26726277	NENSOAFAVKYDHT-VASFVUPISA-N	449.360	2.854	10	1	IFCF	
S=C(NCCc1ccccc1)N1Cc2cc(N3CCOCC3)ccc2-n2nncc2C1	72138631	YVRKFZCTIWDDNZ-UHFFFAOYSA-N	434.569	2.537	10	3	IFCF	
Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1	299849372	MPXCHLFLMXPWPW-UHFFFAOYSA-N	427.486	2.910	10	1	IFCF	
C[C@H]1CN(Cc2ccc(N(C)C)cc2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1	1772574568	YKQLNRBWAXAMCE-OXJNMPFZSA-N	436.560	2.613	10	1	IFCF	
O=C1NC(=S)S/C1=C\c1ccc(OCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1	1857774780	KPGCWRZACMBJAL-NVNXTCNLSA-N	441.446	2.716	10	1	IFCF	
CN(C)c1ccc(/C=C2\C[C@@](CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1	40392325	FYPSFKVUNBXRFF-JRVGGCGHSA-N	426.425	2.579	10	1	IFCF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1	586949295	SJABKRABPALXNN-UHFFFAOYSA-N	435.405	2.601	10	1	IFCF	
CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCOCCOCCOCCO)cc2)cc1	103214852	JNQHPEGUFHQQLL-OCEACIFDSA-N	444.532	2.940	10	1	IFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@@H](c2ccc(O)cc2)[C@H](O)C3)O1	2356673774	UIZLSKIGXWVKKZ-FOZYCNAUSA-N	436.416	2.987	10	1	IFCF	
CN(C)c1ccc(CN2C(=O)c3ccccc3[C@@]2(O)c2ccc3c(c2)NC(=O)CO3)cc1	116256387	PTYLEJLWZCBEGW-VWLOTQADSA-N	429.476	2.933	10	1	IFCF	
O=C(NCCCN1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21	15952417	HXNNJBCZWCQEBJ-TXPKVOOTSA-N	425.451	2.878	10	3	IFCF	
COc1ccc(N2CCN(CCn3c(O)nc4cc(-c5ccccc5)[nH]c4c3=O)CC2)cc1	13641883	ZKPMOYKVGPZQTL-UHFFFAOYSA-N	445.523	2.928	10	1	IFCF	
CCNc1nc(NCC)n2c(SCC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)nnc2n1	3291298	LWVHFLOBORNJGX-ZUOKHONESA-N	432.598	2.902	10	1	IFCF	
CN(C)c1ccc(CNC(=O)c2ccc(CNc3c(N4CCCCC4)c(=O)c3=O)cc2)cc1	8912324	IKBGLPRWBFDKIP-UHFFFAOYSA-N	446.551	2.881	10	3	IFCF	
Cc1cccc(O)c1[C@@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963668812	SCFPXNGKCICYSY-AWRGLXIESA-N	446.503	2.822	10	1	IFCF	
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1C[C@H]1COC(=O)/C=C/c1ccc(O)c(O)c1	1857754101	PSBGLKVSSCCUNA-KBFHBCEGSA-N	426.421	2.958	10	1	IFCF	
CN(C)CCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O	72119630	BTVSXGYFNQAVHJ-UHFFFAOYSA-N	442.269	2.591	10	1	IFCF	
N[C@@H](Cc1c[nH]cn1)C(=O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	64447936	LOMBCTOGZLZSKL-FQEVSTJZSA-N	426.476	2.855	10	1	IFCF	
CS(=O)(=O)Cc1c(Br)c(O)c(O)c(Br)c1Br	28707383	UQYHDNQXPJKICE-UHFFFAOYSA-N	438.919	2.930	10	1	IFCF	biogenic
Cc1cc(C=O)c2c3c(oc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)cccc1C3=O	2356856863	SECZSTGQTBOVMX-PVYVRIBNSA-N	436.416	2.565	10	1	IFCF	
C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@@H]32)=N1	100137640	SJMDVRHHCNYCDG-IODINVCISA-N	442.585	2.976	10	1	IFCF	
O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1	71418561	KUMRQNVYNXFMAQ-OSJHKOOESA-N	444.487	2.724	10	1	IFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	587414012	VBDZEJMFXOGYJF-QPPBQGQZSA-N	449.415	2.963	10	1	IFCF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95847279	AHFPIWRBAUHSCU-CROMWVBPSA-N	435.609	2.768	10	1	IFCF	
CNc1ccc(NCCO)c2c1[C@]1(NCCc3c(C(=O)O)cccc31)c1ccccc1C2=O	963135000	VFUZBKNLAHGMGP-AREMUKBSSA-N	443.503	2.813	10	1	IFCF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O	2356637808	GNLZCKBMSCRFSL-WIYYLYMNSA-N	442.376	2.528	10	1	IFCF	
CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)c2c(C)sc(C(C)=O)c2C3=O)O[C@H](C)[C@@H]1O	2356390318	YASCEIHFCDMBPN-OKQHWMTLSA-N	429.494	2.539	10	1	IFCF	
O=C(CO/N=[N+](\[O-])N1CCCC1)NCCCNc1c2c(nc3ccccc13)CCCC2	29135727	ZMBLKJNXJLBMMG-SGEDCAFJSA-N	426.521	2.937	10	1	IFCF	
CC(C)CC[C@H]1O[C@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)c1sc(=O)n(C)c1C3=O	14593994	VELDCVOCBUIETA-WCQYABFASA-N	445.493	2.821	10	1	IFCF	biogenic
CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)c2c(C)sc(C(C)=O)c2C3=O)O[C@@H](C)[C@@H]1O	2356390316	YASCEIHFCDMBPN-HOYAQQKDSA-N	429.494	2.539	10	1	IFCF	
CC[N+]1=C(/C=C2\Sc3ccccc3N2C)S/C(=C\C=c2/nc3c(o2)=CC=CN3C)C1=O	59046279	PQJWNRHPPHQUGY-VHVWWYSBSA-N	449.581	2.871	10	1	IFCF	
C[C@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@H]32)=N1	100137635	SJMDVRHHCNYCDG-XJBIIRKISA-N	442.585	2.976	10	1	IFCF	
O=C1[C@H]2[C@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	104167535	VCCKJMDESKGTCW-SQNIBIBYSA-N	438.842	2.881	10	1	IFCF	
Cc1cccc2c1O[P@@](=O)(OC[C@@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]1N=[N+]=[N-])OC2	38155284	NENSOAFAVKYDHT-YDGWYDISSA-N	449.360	2.854	10	1	IFCF	
Cn1ccnc1/C=C1/C(=O)Nc2ccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)cc21	653775502	ATIJRGHGXSCRHK-SFQUDFHCSA-N	437.481	2.960	10	1	IFCF	
NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c2ccc(F)cc2)cc1	1772648824	UHACPNZILKCXOS-NRFANRHFSA-N	442.468	2.672	10	1	IFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@H](O)C3)O1	198806244	UIZLSKIGXWVKKZ-WNHYQHMGSA-N	436.416	2.987	10	1	IFCF	
CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccccc5)n4)CO[C@H]23)cc1	2356812591	BKFLVQGPDMCOHK-MOUTVQLLSA-N	431.540	2.946	10	1	IFCF	
C[C@H](CNc1ccc(NC[C@@H](C)N(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C	473245288	XFVGKHFBPDRDCH-ZIAGYGMSSA-N	440.544	2.597	10	1	IFCF	
Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(ccc([C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)c1O)C3=O	1857585416	COWAHSPQIKCIBE-NGWHWWAPSA-N	434.444	2.907	10	1	IFCF	
CN1CCN(CCCn2ccc(-c3cnc4c(-c5ccccc5)cnn4c3)cc2=O)CC1	22940042	RBXCUPOYMILATN-UHFFFAOYSA-N	428.540	2.863	10	1	IFCF	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)c1cc(O)c(O)c(O)c1	42989847	VYZUGUMDCRPGDQ-UHFFFAOYSA-N	445.409	2.765	10	1	IFCF	
Cc1ccc([C@H](Nc2c(Nc3csc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)o1	219553589	YYOCJNPWESGBBC-IBGZPJMESA-N	445.497	2.586	10	1	IFCF	
CS(=O)(=O)c1ccc2c3c(n(CCCn4ccnc4)c(=O)c2c1)-c1ccccc1C3=O	473167230	GUGDSNDETPHOET-UHFFFAOYSA-N	433.489	2.903	10	1	IFCF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	586945160	AELZAUPTDBRRQP-UHFFFAOYSA-N	435.461	2.956	10	1	IFCF	
O=C(NCCCN1CCOCC1)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]12	15952418	HXNNJBCZWCQEBJ-BXWFABGCSA-N	425.451	2.878	10	1	IFCF	
O=C(O)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1	35064881	JJXOTJJVZIXVAX-UHFFFAOYSA-N	446.510	2.816	10	1	IFCF	
O=C(NN1C(=O)/C(=C\[C@H]2C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1	102057197	LUVLOPAQSZGUFA-GULXKOIASA-N	440.462	2.720	10	1	IFCF	
C[C@@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@H]32)=N1	100137630	SJMDVRHHCNYCDG-AOWNQLHBSA-N	442.585	2.976	10	1	IFCF	
C[C@@H]1CN(Cc2ccc(N(C)C)cc2)C[C@@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1	149283788	YKQLNRBWAXAMCE-UZLBHIALSA-N	436.560	2.613	10	1	IFCF	
CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)c2c(C)sc(C(C)=O)c2C3=O)O[C@@H](C)[C@H]1O	2356390317	YASCEIHFCDMBPN-LAYFVTQDSA-N	429.494	2.539	10	1	IFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(O)c(O)c(O)c1)(c1ccc(O)c(O)c1O)O2	587403878	MFFDQZHSYJOBPU-QFIPXVFZSA-N	425.393	2.720	10	1	IFCF	
CC(=O)O[C@@H](COC(=O)C=Cc1ccc(O)cc1)COC(=O)C=Cc1ccc(O)c(O)c1	2356389080	GLVFLAONFKWEJN-IBGZPJMESA-N	442.420	2.548	10	1	IFCF	
O=C(Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1	14643158	XQLJWQWRTLHKGO-GOSISDBHSA-N	442.376	2.911	10	1	IFCF	biogenic,in-vitro
COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-n2cccn2)cc1	29124610	KXVOBFXEPYLPBS-CALCHBBNSA-N	441.557	2.868	10	1	IFCF	
O=C1c2cc(O)ccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCN1CCOCC1	299854189	VQYNPKRHDFPYNC-UHFFFAOYSA-N	435.436	2.549	10	1	IFCF	
O=C1c2cc3c(cc2-c2c1c1ccc(F)cc1c(=O)n2CCCN1CCOCC1)OCO3	653691281	XYWHXFHVBFUCGE-UHFFFAOYSA-N	436.439	2.803	10	1	IFCF	
C[C@@H](C(=O)N1CCOCC1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S	28714329	NFLJIEYTKIMWIW-HKLRHMNMSA-N	441.372	2.898	10	1	IFCF	
COc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(N(C)C)cc5)c-4ncnc32)cc1	95582994	QRQFEPAATVHOHX-UHFFFAOYSA-N	441.495	2.659	10	1	IFCF	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	586959223	PFDDIPXBNFGRBH-HSZRJFAPSA-N	447.472	2.807	10	1	IFCF	
O=C1NC(=O)C(c2cn3c4c(cccc24)CNCC3)=C1c1cccc2c1ccn2CCCO	28136368	YJRCJVQGBKVXBL-UHFFFAOYSA-N	440.503	2.649	10	1	IFCF	
O=C(C=Cc1ccc(O)c(O)c1)OCOC(=O)CCC(=O)OCC=Cc1ccc(O)cc1	2356509119	CYAYALQMUUUHCQ-UHFFFAOYSA-N	442.420	2.897	10	1	IFCF	
C[C@@H](CNc1ccc(NC[C@H](C)N(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C	473245282	XFVGKHFBPDRDCH-KBPBESRZSA-N	440.544	2.597	10	1	IFCF	
CC(C)NCCNc1ccc(NCCNC(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O	473245314	XVBGSXUQTZJUGN-UHFFFAOYSA-N	440.544	2.693	10	1	IFCF	
O=C1c2cc3c(cc2-c2c1c1cc(Cl)c(Cl)cc1c(=O)n2C[C@H](O)CO)OCO3	653687409	ARIPEJUFKRWZFM-QMMMGPOBSA-N	434.231	2.602	10	1	IFCF	
CCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)c(OC[C@@H]3CCOC3)nc2s1	169340143	AGSYKJIWHRFWAL-GFCCVEGCSA-N	429.502	2.614	10	1	IFCF	
O=C1NC(=S)S/C1=C\c1cc([N+](=O)[O-])ccc1OCN1C(=O)c2ccccc2C1=O	1857764282	DJWQEKSWMQIFSS-NVNXTCNLSA-N	441.446	2.716	10	1	IFCF	
CC(=O)N1CCc2c(c(N3CCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1	1772614330	RYJWPUXSUMMTIQ-FQEVSTJZSA-N	432.528	2.844	10	1	IFCF	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1	1857621701	ISOFKVOXHQBGCK-CQSZACIVSA-N	449.510	2.508	10	1	IFCF	
CN1CCCN(c2ncc(-c3ccc4/c(=N/c5cnccn5)ccn(C)c4c3)cn2)CC1	1857570182	LFNQOALWYMCTGA-XHLNEMQHSA-N	426.528	2.800	10	1	IFCF	
O=C(O[C@@H]1Cc2ccccc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	24215223	HRGYLZQOFUEQLO-WIYYLYMNSA-N	426.377	2.822	10	1	IFCF	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1	1857582255	QRPSEAYDNJVXNM-CQSZACIVSA-N	433.511	2.808	10	1	IFCF