smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)n1cc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)cn1	218297244	CAGWFXODVYBIFL-LLVKDONJSA-N	300.314	2.634	70	50	DFIA	
O=S(=O)(F)CCN(Cc1cncs1)C1CCCCC1	1875382808	SIFXEMKXBPRXAY-UHFFFAOYSA-N	306.428	2.577	70	50	DFIA	
COc1ccc(-c2n[nH]cc2C(=O)NCC2CC2)cc1Cl	218383529	KLXDVCHTNQDZRY-UHFFFAOYSA-N	305.765	2.879	70	50	DFIA	
Cc1nonc1CC(=O)N1CCCC[C@@H]1c1ccc(F)cc1	217663643	XRIQZXJRYXWICX-OAHLLOKOSA-N	303.337	2.813	70	50	DFIA	
Cc1cc(F)ccc1N1CCC(N[C@@H]2C[C@@H]3OCC[C@@H]32)CC1	217184155	ZPGFMPIGGPCRKP-NUJGCVRESA-N	304.409	2.870	70	50	DFIA	
CN(C)C(=O)C1(CNc2nc(C(C)(C)C)ns2)CCCC1	159471378	TVABDNNEDBIEMI-UHFFFAOYSA-N	310.467	2.896	70	50	DFIA	
O=C(CCCCc1ccccc1)N1CCC[C@H](c2nnc[nH]2)C1	217594276	GFYJWPZFNWXZNM-INIZCTEOSA-N	312.417	2.924	70	50	DFIA	
CC(C)[C@H]1OCC[C@@H]1CNC1CCN(Cc2cccnc2)CC1	160907126	CIZOUONNYNFIFB-IEBWSBKVSA-N	317.477	2.697	70	50	DFIA	
O=C(NCCc1nc(-c2ccccc2)cs1)c1ccnnc1	217532728	CRBLZKSCBBWWEA-UHFFFAOYSA-N	310.382	2.573	70	50	DFIA	
Cc1noc(C)c1[C@@H](C)CN(CCS(=O)(=O)F)CC(C)C	1875382636	KGWYNPZTJDOMHO-NSHDSACASA-N	320.430	2.652	70	50	DFIA	
O=C(NCc1cccc(OS(=O)(=O)F)c1)Nc1ccccc1	1875374555	WIWQOGSMVLXUEE-UHFFFAOYSA-N	324.333	2.601	70	50	DFIA	
CCCCC[C@H](C)NC(=O)c1ccccc1-n1nnnc1C	218466508	OXRKYQGJOQXFCC-LBPRGKRZSA-N	301.394	2.669	70	50	DFIA	
CCCn1cc(CNC(=O)C2(c3ccc(OC)cc3)CC2)cn1	218700259	UPZBOVBTNMHUQZ-UHFFFAOYSA-N	313.401	2.650	70	50	DFIA	
COc1ccc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)cc1O	217644235	TYBRCUXAHYRDGP-SNVBAGLBSA-N	314.293	2.571	70	50	DFIA	biogenic
CN(C)c1ccc(CCC(=O)N2CCC[C@@H](N(C)C)CC2)cc1	217969536	OGUAMSPUMFCZIB-QGZVFWFLSA-N	317.477	2.628	70	50	DFIA	
CCCOc1ccc(Cl)cc1CNC(=O)[C@@H]1CC[C@H](N)C1	216787345	ZYQRGDSMGLSFDT-RISCZKNCSA-N	310.825	2.872	70	50	DFIA	
COc1ccc2c(c1)C[C@H](C(C)C)CN2CCS(=O)(=O)F	883954518	QAEXXSKWINGZMM-ZDUSSCGKSA-N	315.410	2.629	70	50	DFIA	
CO[C@@H]1CCOC[C@H]1NC(=O)c1ccc(Oc2ccccc2)o1	217672951	AELHTWFZPMFOPL-ZIAGYGMSSA-N	317.341	2.606	70	50	DFIA	
O=C(COCC(F)(F)C(F)F)N1CCC[C@@H]1c1ccccn1	217710474	RGXNTEZPFMSKDU-LLVKDONJSA-N	320.286	2.662	70	50	DFIA	
OCC1(CN2CCCC2)CCN(Cc2cc(F)cc(F)c2)CC1	218484722	TUFBJGPLGFJSQJ-UHFFFAOYSA-N	324.415	2.635	70	50	DFIA	
CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccc2Cl)n[nH]1	218367801	FXWKWRCIJAQPHD-MEBBXXQBSA-N	321.808	2.867	70	50	DFIA	
Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCCn2cccn2)c1	216906528	PIWUTGLXUYDSBI-HNNXBMFYSA-N	315.417	2.899	70	50	DFIA	
Cc1cc2nc(CN(C)C(=O)c3ccncc3O)[nH]c2cc1C	217197795	YKHATTGLOLTFDL-UHFFFAOYSA-N	310.357	2.553	70	50	DFIA	
CSc1ccc(C(=O)N2CCC[C@@H](N3CCCC3=O)C2)cc1	217126732	IFWNZPBOVOAJRW-CQSZACIVSA-N	318.442	2.636	70	50	DFIA	
CCNc1nc(C(=O)N2CCO[C@@H](c3ccsc3)C2)cs1	160548639	WUDBTKIGHZJJQH-GFCCVEGCSA-N	323.443	2.850	70	50	DFIA	
Cc1nn(CC(=O)N[C@@H]2CCc3ccccc3C2)cc1Cl	218225590	NOGMUVKKBZBINK-CQSZACIVSA-N	303.793	2.519	70	50	DFIA	
Cc1cc(C)n(C2CN(C(=O)CCCOc3ccccc3)C2)n1	218194285	DZEPQEIGMCAAEO-UHFFFAOYSA-N	313.401	2.742	70	50	DFIA	
CCN(Cc1cnn(C(C)C)c1)C(=O)[C@H](O)c1ccc(F)cc1	218260248	NQKWAYYZGHDHPF-MRXNPFEDSA-N	319.380	2.685	70	50	DFIA	
CC[C@@H](NC(=O)c1ccc(OC(F)F)cc1)c1nc(C)no1	218238812	UKTJXLNJOYLFCZ-LLVKDONJSA-N	311.288	2.861	70	50	DFIA	
O=C(Nc1ccc(-n2cnc3ccccc32)nc1)[C@@H]1CCCCO1	160906216	MJYAOUSFWNVRKU-INIZCTEOSA-N	322.368	2.928	70	50	DFIA	
C[C@@H]1CSc2ccccc2N(C(=O)Cc2cnn(C)c2)C1	159621328	VZCFJURWWZLGFY-LBPRGKRZSA-N	301.415	2.738	70	50	DFIA	
COC(=O)C[C@H](c1ccccc1)c1cc2c(cc1O)OCO2	218048389	XJUPFQVZRXLSDX-GFCCVEGCSA-N	300.310	2.816	70	50	DFIA	biogenic
CC(C)n1cnnc1SCc1cccc(S(=O)(=O)F)c1	1875381459	VWPALJHKWIYNNZ-UHFFFAOYSA-N	315.395	2.810	70	50	DFIA	
O=c1c(CN2CCCCC2)coc(O)c1CN1CCCCCC1	218506209	ISUFHKJJRWJRTR-UHFFFAOYSA-N	320.433	2.707	70	50	DFIA	
CC(C)c1nnc([C@@H](C)NC(=O)c2ccccc2N(C)C)o1	217467288	BDADGHZBDGBEPT-LLVKDONJSA-N	302.378	2.750	70	50	DFIA	
Cc1ncsc1CN(Cc1ccccc1)C[C@@H]1[C@H]2CNC[C@H]21	217714154	ZZQUEOJFPJFZPW-FVQHAEBGSA-N	313.470	2.919	70	50	DFIA	
COC[C@H]1CCN(C(=O)Cn2c(C(C)C)nc3ccccc32)C1	218164813	QCNNAWCNUUQUKS-AWEZNQCLSA-N	315.417	2.655	70	50	DFIA	
Cn1c(C(=O)N2CCC[C@@H]2CCc2ccccc2)cccc1=O	160300219	FBDSLIOPMLVXRR-MRXNPFEDSA-N	310.397	2.623	70	50	DFIA	
Cc1cc(C)n(CCCC(=O)N(C)[C@@H](C)c2ccncc2)n1	218164565	UQTPBQPQVOOHQO-HNNXBMFYSA-N	300.406	2.895	70	50	DFIA	
Cc1ccccc1[C@@H]1CCCN(C(=O)c2n[nH]c(N)c2Cl)C1	217093122	AQKIIMDEVYJLNF-LLVKDONJSA-N	318.808	2.974	70	50	DFIA	
COC(=O)c1nc([C@@H](C)NC(=O)OCc2ccccc2)oc1C	218745819	MCLSIRVYRZFQHW-SNVBAGLBSA-N	318.329	2.757	70	50	DFIA	
CC(C)C[C@@H]1CN(C(=O)c2cn3ccccc3n2)CC[C@]1(C)O	217092956	KGRYUJIEEVWVRU-KDOFPFPSSA-N	315.417	2.594	70	50	DFIA	
C[C@@]1(O)CCCN(C(=O)NCC2(c3ccccc3)CCC2)C1	160075993	NUOGOBQDRPXCQU-QGZVFWFLSA-N	302.418	2.665	70	50	DFIA	
O=C(CCSCc1ccccc1)N1CCO[C@@H](C2CC2)C1	218584813	IMGXKZFHEFVOFH-MRXNPFEDSA-N	305.443	2.947	70	50	DFIA	
Cn1ccnc1[C@H](NC(=O)Cc1ccccc1Cl)C1CC1	218630461	OPFOEVHAUFQWTN-OAHLLOKOSA-N	303.793	2.884	70	50	DFIA	
CCOC(=O)c1oc2ccc(S(=O)(=O)Cl)cc2c1C	100067098	MCRIOEPKQVGQLI-UHFFFAOYSA-N	302.735	2.845	70	50	DFIA	in-vitro
O=S(=O)(Oc1cccc(Br)c1)C(F)(F)F	100542043	FWCGWAAVEIMOKH-UHFFFAOYSA-N	305.071	2.678	70	50	DFIA	
CN(C)Cc1ccc(CN[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)cc1	159531567	FZEAMWRSKSGLEX-KSZLIROESA-N	300.446	2.795	70	50	DFIA	
CC(C)c1cc(C(=O)NCCCN(C)C)n(-c2ccccc2)n1	218421313	ARARNKSDOARTOG-UHFFFAOYSA-N	314.433	2.677	70	50	DFIA	
O=C1NCC2(CCN(C(=O)c3cc4ccccc4s3)CC2)O1	218630191	UFRLOZFYSKWRSA-UHFFFAOYSA-N	316.382	2.616	70	50	DFIA	
O=C(c1cccs1)N1CCC(OCc2ccccn2)CC1	218033002	OTPMMHKXVMSXIX-UHFFFAOYSA-N	302.399	2.965	70	50	DFIA	
CC[C@@H]1[C@@H](NC(=O)CCc2ccc(N(C)C)cc2)[C@@H]2CCO[C@@H]21	218272171	ICXNTWZCFNZPNH-UKBAYJJMSA-N	316.445	2.615	70	50	DFIA	
CSc1ccc(CC(=O)N2CCCN3CCC[C@H]3C2)cc1	218237071	JBHYCTDXSOUXLY-HNNXBMFYSA-N	304.459	2.648	70	50	DFIA	
O=CC=P(c1ccccc1)(c1ccccc1)c1ccccc1	72400676	CQCAYWAIRTVXIY-UHFFFAOYSA-N	304.329	2.982	70	50	DFIA	in-vitro
Cc1cccc([C@@H]2CCCN2CC(=O)Nc2c(C)n[nH]c2C)n1	160320867	SUMBDXKJYFIGBV-HNNXBMFYSA-N	313.405	2.506	70	50	DFIA	
O=C(CC1(n2cccc2)CCOCC1)NCCc1ccccc1	218256529	WWAIMUAKRVEPEQ-UHFFFAOYSA-N	312.413	2.743	70	50	DFIA	
COc1cc2c(c(OC)c1OC)[C@@H](c1cccnc1)CC(=O)O2	218123730	FHMFBOZVHOZVBH-LLVKDONJSA-N	315.325	2.548	70	50	DFIA	biogenic
Cc1cncnc1C1CCN(C(=O)CCC(F)(F)F)CC1	217582864	JJABOGIVMXABHT-UHFFFAOYSA-N	301.312	2.834	70	50	DFIA	
CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)[C@H]1CCC[C@@H](O)C1	218317288	FIBDUTMEEXIZCX-GOEBONIOSA-N	313.401	2.586	70	50	DFIA	
Cc1cccc([C@@H]2CCCN(C(=O)c3cnc(N)nc3C)C2)c1	217354960	ZNTWUUASSFJZDW-OAHLLOKOSA-N	310.401	2.695	70	50	DFIA	
CCN(Cc1ccc(Sc2nncn2C)o1)C[C@@H]1CCCO1	218633486	LHLMVUUNGHLIMB-LBPRGKRZSA-N	322.434	2.560	70	50	DFIA	
O=C(Nc1ccc(OS(=O)(=O)F)cc1)c1ccccc1F	1875388043	KWNFEKXLTKBLBG-UHFFFAOYSA-N	313.281	2.671	70	50	DFIA	
Cc1ccsc1[C@@H]1C[C@H]1C(=O)Nc1cccc(C(N)=O)c1	160034670	YNLZVIQPXFVGGI-CHWSQXEVSA-N	300.383	2.898	70	50	DFIA	
Cc1cc(C)n(CCCC(=O)N(C)[C@H](C)c2ccncc2)n1	218164636	UQTPBQPQVOOHQO-OAHLLOKOSA-N	300.406	2.895	70	50	DFIA	
Cc1occc1C(=O)N[C@@H]1CCOC[C@H]1OCc1ccccc1	218315033	PQKCDNDWTZAYLR-IAGOWNOFSA-N	315.369	2.692	70	50	DFIA	
Cn1ccc(NC(=O)c2cnc3cc(Cl)ccc3c2O)n1	218253369	QTSNYJINVVXAPZ-UHFFFAOYSA-N	302.721	2.580	70	50	DFIA	
Cc1cccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1	159514423	SJSBMPQCYLPODC-UHFFFAOYSA-N	317.339	2.631	70	50	DFIA	
O=C(CCN1Cc2ccccc2C1=O)Nc1ccc2[nH]cnc2c1	218328697	IENXFNGAMVYJKF-UHFFFAOYSA-N	320.352	2.548	70	50	DFIA	
O=c1c2ccccc2cnn1Cc1noc(C2CCCCC2)n1	160537277	AKGMGJQKTXUFFP-UHFFFAOYSA-N	310.357	2.876	70	50	DFIA	
O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@H](NCc2ccco2)C1	161215316	FKFGIALNUIQCSV-UONOGXRCSA-N	324.380	2.977	70	50	DFIA	
CCc1ccc(C(=O)N2CCC(OCc3ccccn3)CC2)[nH]1	218456100	BCBXKJOPIQPZLF-UHFFFAOYSA-N	313.401	2.794	70	50	DFIA	
Cc1ccccc1[C@H]1CCCN(C(=O)c2n[nH]c(N)c2Cl)C1	217093145	AQKIIMDEVYJLNF-NSHDSACASA-N	318.808	2.974	70	50	DFIA	
O=C(Nc1ccc(S(=O)(=O)Cl)cc1)Nc1cccnc1	95696998	ZKFLZVJIPKAZRI-UHFFFAOYSA-N	311.750	2.653	70	50	DFIA	
COCC[C@@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)CCO1	218195188	VSDOSJGBZLVKOC-OAHLLOKOSA-N	323.820	2.636	70	50	DFIA	
Cc1ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c1	195944838	SKLVYEYSGSTOFD-UHFFFAOYSA-N	312.385	2.769	70	50	DFIA	
CCn1cc(CNC(=O)[C@H](Oc2ccccc2C)C(C)C)cn1	217628636	MFVCXGWETHALET-QGZVFWFLSA-N	315.417	2.931	70	50	DFIA	
CSCC[C@@H](CO)NC(=O)c1cc2c(Cl)cccc2[nH]1	218258563	KLMWYCQUWGODES-VIFPVBQESA-N	312.822	2.665	70	50	DFIA	
O=C(Nc1ccc(OS(=O)(=O)F)cc1)C1CCCCC1	1875374523	UXLRRPLYYXMMKP-UHFFFAOYSA-N	301.339	2.799	70	50	DFIA	
Clc1cnc(N[C@@H]2CCOC[C@H]2OCc2ccccc2)nc1	218049708	LJKHVBIHUATEOU-HUUCEWRRSA-N	319.792	2.916	70	50	DFIA	
O=C(Nc1ccccc1)Nc1cccc(OS(=O)(=O)F)c1	1875374519	USYGXGANEDBTFS-UHFFFAOYSA-N	310.306	2.924	70	50	DFIA	
CC(C)c1nnc([C@H](C)NC(=O)c2ccccc2N(C)C)o1	217467372	BDADGHZBDGBEPT-NSHDSACASA-N	302.378	2.750	70	50	DFIA	
O=C(Nc1ccccc1)Nc1ccc(OS(=O)(=O)F)cc1	1875374344	LLBVDGDPNMGMSS-UHFFFAOYSA-N	310.306	2.924	70	50	DFIA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(Cc1cc3cc(C)ccc3[nH]c1=O)C2	217418081	IGLFCEOBTGXFJK-UOIKSKOESA-N	312.413	2.693	70	50	DFIA	
CC[C@H](NC(=O)c1ccc(OC(F)F)cc1)c1nc(C)no1	218238875	UKTJXLNJOYLFCZ-NSHDSACASA-N	311.288	2.861	70	50	DFIA	
CN(CCc1ccccn1)C(=O)c1cc(F)cc(Cl)c1O	160494546	QBTVMOLFTNGLLG-UHFFFAOYSA-N	308.740	2.894	70	50	DFIA	
Cc1nc([C@H](C)NC(=O)c2ccc(N(C)C)c3ccccc23)n[nH]1	217175160	SCLLPWYFLLEUGV-NSHDSACASA-N	323.400	2.823	70	50	DFIA	
COc1cccc(C(=O)N(C)[C@H]2CCOC(C)(C)C2)c1OC	218599299	MNKSUNVPPJJGNW-LBPRGKRZSA-N	307.390	2.733	70	50	DFIA	
N#Cc1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1	59199130	HCBCJAFWOBCSRJ-UHFFFAOYSA-N	301.245	2.940	70	50	DFIA	in-vitro
Cc1nc2ccc(CNC(=O)Cc3ccc(N(C)C)cc3)cc2[nH]1	217857986	WRXNLPQSCTUPOQ-UHFFFAOYSA-N	322.412	2.796	70	50	DFIA	
COc1ccccc1NCc1ccc(OS(=O)(=O)F)cc1	1875384355	FZTYLTKZXGIAKE-UHFFFAOYSA-N	311.334	2.900	70	50	DFIA	
CCc1nnc(-c2ccc(NC(=O)Nc3ccn(C)n3)cc2)o1	161439989	PSUCJFLMUVZURM-UHFFFAOYSA-N	312.333	2.677	70	50	DFIA	
COc1ccc(C(=O)N2CC[C@H](N3CCCCC3)C2)c(F)c1F	218081629	ZCNXOPOYGBODTM-LBPRGKRZSA-N	324.371	2.674	70	50	DFIA	
CSc1ncccc1C(=O)N1CC(c2nc3ccccc3[nH]2)C1	217642901	JGGJJSQIDBTPST-UHFFFAOYSA-N	324.409	2.919	70	50	DFIA	
Cc1nnc(-c2cccc(NC(=O)[C@@H]3CC[C@H](N)C3)c2)s1	216937307	MHCWVQRDZJLHLG-PWSUYJOCSA-N	302.403	2.579	70	50	DFIA	
CC(=O)SCC(=O)Oc1c(F)c(F)c(F)c(F)c1F	100233011	VAVNEUKAWUEHAG-UHFFFAOYSA-N	300.204	2.567	70	50	DFIA	in-vitro
O=C([C@H](O)c1ccccc1Cl)N(Cc1ccncc1)C1CC1	161236162	GTDCLNROBQUUHD-MRXNPFEDSA-N	316.788	2.960	70	50	DFIA	
O=S(=O)(F)Oc1ccc(Br)cc1-c1ccno1	1875375927	VNPCKVBZMWFLJB-UHFFFAOYSA-N	322.111	2.697	70	50	DFIA	
O=C(N[C@H](c1cnc2ccccc2c1)C1CC(O)C1)C1CCC1	218491028	VFJRJMYQYNMIHJ-PVARCSIZSA-N	310.397	2.963	70	50	DFIA	
C[C@]1(O)CCCN(C(=O)NCC2(c3ccccc3)CCC2)C1	160075875	NUOGOBQDRPXCQU-KRWDZBQOSA-N	302.418	2.665	70	50	DFIA	
CCC[C@H](C(=O)N[C@H]1CCCN(c2ccccc2)C1)N(C)C	159603910	WXRWHUZHFGYSRP-DOTOQJQBSA-N	303.450	2.502	70	50	DFIA	
Cc1cc(C)cc(C(=O)N2CCN(c3cc(C)ccn3)CC2)c1	161317641	VJWCSHCXJJRUDB-UHFFFAOYSA-N	309.413	2.969	70	50	DFIA	
Cc1cc(N)ccc1NC(=O)c1cccc(S(=O)(=O)Cl)c1	263619735	OSCSJUCCFWUAFC-UHFFFAOYSA-N	324.789	2.757	70	50	DFIA	
COc1ccc(CN2C[C@H]3[C@H](CN(C)C)[C@H]3C2)c(Cl)c1OC	217002175	VJUXBEVBBMRNKI-ZSOGYDGISA-N	324.852	2.597	70	50	DFIA	
CC[C@H](NC(=O)CCc1ccc(C)c(OC)c1)C1CC(O)C1	218763376	NXIWJGPGDBNKKQ-GPANFISMSA-N	305.418	2.602	70	50	DFIA	
CC(C)[C@H]1OCC[C@@H]1CNC1CCN(CC(F)(F)F)CC1	160793041	CSPWTQSCVXCDCL-TZMCWYRMSA-N	308.388	2.664	70	50	DFIA	
CC(C)c1nnc([C@H](C)NC(=O)c2scc3c2OCCO3)o1	217872678	AVINAXPRKBLTQD-QMMMGPOBSA-N	323.374	2.517	70	50	DFIA	
O=C([C@@H]1CCCNC1)N1CCSC[C@@H]1c1ccc(Cl)cc1	161010893	KEZKBHASSLXLFS-UKRRQHHQSA-N	324.877	2.956	70	50	DFIA	
Cc1nc(CN(C)C(=O)c2ccc(SCCO)cc2)cs1	217953699	ZFAVTVUMTCZEQW-UHFFFAOYSA-N	322.455	2.808	70	50	DFIA	
O=C(Nc1ccc(-n2cnc3ccccc32)nc1)[C@H]1CCCCO1	160906343	MJYAOUSFWNVRKU-MRXNPFEDSA-N	322.368	2.928	70	50	DFIA	
CC(C)c1nnc([C@@H](C)NC(=O)c2scc3c2OCCO3)o1	217872596	AVINAXPRKBLTQD-MRVPVSSYSA-N	323.374	2.517	70	50	DFIA	
O=C1NC[C@]2(CCCN(C(=O)c3ccc(Cl)s3)CC2)O1	217197184	HQZHHVGCHWKIHG-CYBMUJFWSA-N	314.794	2.506	70	50	DFIA	
CC(C)(C)COc1ccc2c(c1)CCN(S(=O)(=O)F)C2	1875374054	ZBSNVFFLXQZUAV-UHFFFAOYSA-N	301.383	2.684	70	50	DFIA	
C[C@@H]1CO[C@H](c2ccccc2Cl)CN1C(=O)[C@@H]1CCCNC1	159837416	ZTYSHPYFWHOZKA-IOASZLSFSA-N	322.836	2.628	70	50	DFIA	
CSCc1ccc(C(=O)NCCc2noc(C3CCC3)n2)o1	217512074	LZVHRLOVKRQGHW-UHFFFAOYSA-N	321.402	2.766	70	50	DFIA	
Cc1n[nH]c(CN2CCN(C)[C@@H](c3ccccc3)C2)c1Cl	217145365	LGAXCYOZSCJNQM-OAHLLOKOSA-N	304.825	2.860	70	50	DFIA	
COc1cc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)ccc1O	217750646	CRDVGZAQEDQODV-SNVBAGLBSA-N	314.293	2.571	70	50	DFIA	biogenic
CC[C@@H](NC(=O)Cc1c[nH]c2ncccc12)c1c(C)noc1C	160151114	APSHFHJBJWNSOM-CQSZACIVSA-N	312.373	2.978	70	50	DFIA	
CC(C)(C)OC(=O)N1CCc2c1cccc2S(=O)(=O)F	1776005931	QMGJFTJGDAFLJO-UHFFFAOYSA-N	301.339	2.642	70	50	DFIA	
COc1ncccc1C(=O)Nc1[nH]nc(-c2ccc(C)o2)c1C	161434357	VHAVWGOQIRAPMK-UHFFFAOYSA-N	312.329	2.942	70	50	DFIA	
O=C(Nc1ccc(NC[C@@H]2CCCO2)c(F)c1)[C@@H]1CCCCO1	159423757	WNJSYKFYSZYZAO-BBRMVZONSA-N	322.380	2.924	70	50	DFIA	
Cc1ccc(C)c(NC(=O)c2cncc(OS(=O)(=O)F)c2)c1	1875384814	IWRPUKDULUPERV-UHFFFAOYSA-N	324.333	2.544	70	50	DFIA	
O=C(CCc1cc(Cl)no1)NCc1nc2cc(F)ccc2[nH]1	217064194	FTLMUPHUZJIBJS-UHFFFAOYSA-N	322.727	2.592	70	50	DFIA	
O=C1NC[C@]2(CCCN(C(=O)CCCc3cccs3)CC2)O1	217925016	VODOWISDRSTPCU-MRXNPFEDSA-N	322.430	2.562	70	50	DFIA	
CCOC(=O)C(C)(C)Cc1ccc(S(=O)(=O)Cl)cc1	72399818	JELQKGCZSKGTBM-UHFFFAOYSA-N	304.795	2.746	70	50	DFIA	in-vitro
O=C(Nc1ccc(NC[C@@H]2CCCO2)c(F)c1)[C@H]1CCCCO1	159423891	WNJSYKFYSZYZAO-XJKSGUPXSA-N	322.380	2.924	70	50	DFIA	
CCc1c(C)nn(CCNC(=O)c2ccc(C)c(O)c2)c1C	218752472	FIUBEJBXODEGME-UHFFFAOYSA-N	301.390	2.506	70	50	DFIA	
O=C(Cc1cc(F)cc(F)c1)NC[C@@H]1CCCN2CCCC[C@H]12	217655760	LINCEHCWNRFISH-WMLDXEAASA-N	322.399	2.888	70	50	DFIA	biogenic
Cc1csc(CCNC(=O)c2nc(Cl)sc2C)n1	218261426	UQGOGNDYTIEFCR-UHFFFAOYSA-N	301.824	2.842	70	50	DFIA	
Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCCn2cccn2)c1	216906555	PIWUTGLXUYDSBI-OAHLLOKOSA-N	315.417	2.899	70	50	DFIA	
O=C(Nc1ccc(OS(=O)(=O)F)cc1)C(C1CC1)C1CC1	1875385569	WIQKCRDHDBZOPL-UHFFFAOYSA-N	313.350	2.654	70	50	DFIA	
O=C(CCCCc1ccccc1)N1CCC[C@@H](c2nnc[nH]2)C1	217594207	GFYJWPZFNWXZNM-MRXNPFEDSA-N	312.417	2.924	70	50	DFIA	
Cn1ccnc1[C@@H](NC(=O)Cc1ccccc1Cl)C1CC1	218630387	OPFOEVHAUFQWTN-HNNXBMFYSA-N	303.793	2.884	70	50	DFIA	
CC(C)[C@H]1OCC[C@@H]1CNC1CCN(c2ccccn2)CC1	160849354	NMNNHTGSGDIJQE-CRAIPNDOSA-N	303.450	2.701	70	50	DFIA	
O=C(NCc1cc2cc(F)ccc2[nH]1)[C@H](O)C1CCCCC1	217181801	LDMFUKUCUWBMNW-MRXNPFEDSA-N	304.365	2.864	70	50	DFIA	
CC(C)[C@H]1OCC[C@@H]1CNC1CCN(Cc2ccncc2)CC1	160795514	ZMTCZVDVLYYEKU-IEBWSBKVSA-N	317.477	2.697	70	50	DFIA	
CCCCC[C@@H](C)NC(=O)c1ccccc1-n1nnnc1C	218466581	OXRKYQGJOQXFCC-GFCCVEGCSA-N	301.394	2.669	70	50	DFIA	
Cc1ccccc1-c1cccc(C(=O)N[C@@H](C)c2n[nH]c(=O)[nH]2)c1	217935014	MIRGHXUDQSYQKQ-LBPRGKRZSA-N	322.368	2.564	70	50	DFIA	
Cn1c(-c2cccc(OS(=O)(=O)F)c2)nc2cc(F)ccc21	1875368339	JXMBTGBRTJDHAM-UHFFFAOYSA-N	324.308	2.973	70	50	DFIA	
Cn1cc(NC(=O)N[C@@H](C[C@@H]2CCOC2)c2ccccc2)cn1	160363574	IUHKIIMDOAJAII-BBRMVZONSA-N	314.389	2.710	70	50	DFIA	
O=S(=O)(Cl)c1cc2nc(Cl)nc(Cl)c2s1	1775955653	OJBZMEOCWGCDSA-UHFFFAOYSA-N	303.579	2.926	70	50	DFIA	
COC(=O)[C@@H](NC(=O)CCn1ccc2cc(C)ccc21)C(C)C	218145923	WYTHTEPFMRPQAZ-KRWDZBQOSA-N	316.401	2.654	70	50	DFIA	
Cc1noc(C)c1C(=O)N(C)Cc1cc(-c2ccccn2)no1	218442079	WXDAFVRLDJZULL-UHFFFAOYSA-N	312.329	2.614	70	50	DFIA	
O=S(=O)(Cl)c1c(Br)cc(F)c(F)c1F	100507924	FCZDTVNVOMJJSV-UHFFFAOYSA-N	309.490	2.794	70	50	DFIA	
NCc1ccc(C(=O)N2CC[C@@H](Cc3ccc(F)cc3)C2)cc1	160388174	CPJISJUFNGXLIS-INIZCTEOSA-N	312.388	2.989	70	50	DFIA	
Cc1cccc2nc(CN(C)C(=O)CN3CCCCCC3)[nH]c12	218122020	ZOFSSAUSQIMZQY-UHFFFAOYSA-N	314.433	2.706	70	50	DFIA	
O=C=C=P(c1ccccc1)(c1ccccc1)c1ccccc1	73242976	MNASRBWCHRURHY-UHFFFAOYSA-N	302.313	2.769	70	50	DFIA	in-vitro
O=C(c1scc2c1OCCO2)N1CCC[C@H]1c1nccs1	218624015	JBRSHCASAGGNBI-VIFPVBQESA-N	322.411	2.953	70	50	DFIA	
Cc1nn(CC(=O)N[C@H]2CCc3ccccc3C2)cc1Cl	218225661	NOGMUVKKBZBINK-AWEZNQCLSA-N	303.793	2.519	70	50	DFIA	
CC[C@@H](C)[C@@H](CO)NC(=O)CCn1ccc2cccc(OC)c21	218422744	YOJQUJWSDLYHCD-UKRRQHHQSA-N	318.417	2.563	70	50	DFIA	
COC[C@@H](C)Nc1ccc(N2CCOC(C)(C)C2)cc1OC	160292957	OOAOLMDAOHJICO-CYBMUJFWSA-N	308.422	2.757	70	50	DFIA	
O=C(c1ccc(Cl)c(S(=O)(=O)Cl)c1)N1CCCC1	111205305	UONQHQGHNWABCU-UHFFFAOYSA-N	308.186	2.504	70	50	DFIA	
CN(CCCc1nccn1C)C(=O)c1cnc2ccccc2c1	218303500	FMHUSSGDFOPXGA-UHFFFAOYSA-N	308.385	2.673	70	50	DFIA	
CSc1ncccc1C(=O)N1CCC[C@@H](c2noc(C)n2)C1	217068068	FRKBLCHFXGWJMS-LLVKDONJSA-N	318.402	2.515	70	50	DFIA	
CNCC(=O)N[C@H](c1ccccc1Cl)c1ccccc1OC	160810312	JZQCOBFUULRVEN-QGZVFWFLSA-N	318.804	2.774	70	50	DFIA	
O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@@H](NCc2ccco2)C1	161215690	FKFGIALNUIQCSV-KGLIPLIRSA-N	324.380	2.977	70	50	DFIA	
Cn1ccnc1[C@@H](NC(=O)c1ccnc2ccccc12)C1CC1	218530074	ABXKGZIQFCDEAB-INIZCTEOSA-N	306.369	2.849	70	50	DFIA	
COc1cccc(C(=O)N[C@@H](C)C[C@@H](O)c2ccccc2)c1O	160692603	WWAOMGBZWUAQJH-SWLSCSKDSA-N	315.369	2.643	70	50	DFIA	
C[C@@H](O)c1cc2n(n1)CCCN(Cc1ccc3ccn(C)c3c1)C2	217746781	IPSAMCKZGPZORM-CQSZACIVSA-N	324.428	2.834	70	50	DFIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2C1CCCCC1	218125725	IUGGBKNRYZFESN-NSHDSACASA-N	319.357	2.525	70	50	DFIA	
COCc1ccc([C@H]2CCCN2C(=O)CC[C@@H]2CCOC2)o1	161504152	IPVXOKFQCBSOIE-UKRRQHHQSA-N	307.390	2.906	70	50	DFIA	
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3C(=O)NCCn1cccn1	216937849	BBZXSVXVFIHTGH-OAHLLOKOSA-N	322.412	2.909	70	50	DFIA	
COc1ccc([C@@H](NC(=O)CC2=CCCC2)[C@H]2C[C@H](O)C2)cn1	218369917	XXNXTKMWFUMIIB-RVKKMQEKSA-N	316.401	2.519	70	50	DFIA	
CSc1ncccc1C(=O)N1CCC[C@H](c2noc(C)n2)C1	217068105	FRKBLCHFXGWJMS-NSHDSACASA-N	318.402	2.515	70	50	DFIA	
O=C(NCC1CCOCC1)c1ccc(F)c(-n2cccc2)c1	218602766	ZREKUCOACPHUAB-UHFFFAOYSA-N	302.349	2.773	70	50	DFIA	
Cc1cccc(Br)c1OS(=O)(=O)C(F)(F)F	102237726	ICZZDWXQFJBDKL-UHFFFAOYSA-N	319.098	2.986	70	50	DFIA	
Cc1cccc(N2CC[C@@H](CNC(=O)Cc3ccccn3)C2)c1	218533674	WMRNGZZMPPVUKU-INIZCTEOSA-N	309.413	2.575	70	50	DFIA	
CC(C)n1cc([C@@H]2CC(=O)Oc3cc4c(cc32)OCO4)cn1	218297200	CAGWFXODVYBIFL-NSHDSACASA-N	300.314	2.634	70	50	DFIA	
CCc1nccn1CCNC(=O)c1ccc(C(F)(F)F)cc1	218248372	NRANLJTUXWULOR-UHFFFAOYSA-N	311.307	2.894	70	50	DFIA	
CC1(C)C(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)C1(C)C	1875385239	PBJOFWSKJINOPI-UHFFFAOYSA-N	315.366	2.900	70	50	DFIA	
NC1CC(c2cc(NCc3ccc4ccccc4n3)ncn2)C1	218018114	OXLCYWQYYLTFTA-UHFFFAOYSA-N	305.385	2.842	70	50	DFIA	
COc1ccc(C2(C(=O)NCC[C@@H]3CCCCO3)CC2)cc1	217344456	UFNZIMSZFREGJY-INIZCTEOSA-N	303.402	2.802	70	50	DFIA	
CC(C)CCn1ccc(NC(=O)N2CC[C@@]3(CCOC3)C2)n1	159928731	RYNNFUJDQNDDNE-MRXNPFEDSA-N	306.410	2.574	70	50	DFIA	
Cc1nccn1[C@@H](C)C(=O)NCCCCN1CCCCCC1	218559408	YGTHPUKWIRXWIP-HNNXBMFYSA-N	306.454	2.525	70	50	DFIA	
CCO[C@@H]1COCC[C@H]1NC(=O)Cc1ccc2ccccc2c1	218120102	YNRPLYOQTPPLGD-QZTJIDSGSA-N	313.397	2.693	70	50	DFIA	
O=C(Nc1cccc(CSC2CCCC2)c1)[C@@H]1COCCN1	160728065	UMNLUFNYPXSHEZ-INIZCTEOSA-N	320.458	2.789	70	50	DFIA	
Cc1cc(C)c(CNC(=O)Cc2ccc(O)c(Cl)c2)cn1	218535133	ASIZHRJHIVRUNP-UHFFFAOYSA-N	304.777	2.916	70	50	DFIA	
CO[C@@H](C(=O)NCc1ccc2nc(C)[nH]c2c1)c1ccccc1	217885271	FWFHXVZWUVUJHB-QGZVFWFLSA-N	309.369	2.875	70	50	DFIA	
O=C(c1cccc2c1OCCO2)N1CCC[C@H]1c1ccccn1	217828515	UIFADPFAWOMMGX-HNNXBMFYSA-N	310.353	2.830	70	50	DFIA	
CCOC(=O)C(C)(C)c1csc(C2(OC)CCOCC2)n1	160136003	VEMPGJWSORRGHR-UHFFFAOYSA-N	313.419	2.636	70	50	DFIA	
O=C1C[C@H](c2ccc(O)cc2)c2c(c3ccccc3oc2=O)O1	217759177	HIYSXSOFVXXATD-CYBMUJFWSA-N	308.289	2.940	70	50	DFIA	biogenic
CS[C@H](C)CNC(=O)Nc1ccnn1Cc1ccccc1F	160546703	SFOYNATVQMXVQI-LLVKDONJSA-N	322.409	2.944	70	50	DFIA	
O=C1c2ccccc2C(=O)N1Cc1cccc([B-](F)(F)F)c1	169810390	VOPVWMCVMUKMLP-UHFFFAOYSA-N	304.056	2.537	70	50	DFIA	
O=S(=O)(Cl)c1ccc(-c2nsc(Cl)n2)s1	95708102	DCLCBWFFYZNVES-UHFFFAOYSA-N	301.201	2.848	70	50	DFIA	
OC1CC(c2cc(NCCc3nc4ccccc4o3)ncn2)C1	218298549	YSUUDMZAXPCUCP-UHFFFAOYSA-N	310.357	2.511	70	50	DFIA	
Cc1nonc1CC(=O)N1CCCC[C@H]1c1ccc(F)cc1	217663739	XRIQZXJRYXWICX-HNNXBMFYSA-N	303.337	2.813	70	50	DFIA	
CCO[C@@H]1COCC[C@H]1NC1CCN(c2cccc(C)c2)CC1	218238341	WXYFKYDBHUDLJF-RTBURBONSA-N	318.461	2.747	70	50	DFIA	
CC(=O)N1CC(Nc2ccc(Oc3ccccc3)nc2)=CC1=O	218436206	IDEMXIUELGXQIH-UHFFFAOYSA-N	309.325	2.558	70	50	DFIA	
COCc1ccc([C@H]2CCCN2C(=O)CC[C@H]2CCOC2)o1	161504370	IPVXOKFQCBSOIE-DZGCQCFKSA-N	307.390	2.906	70	50	DFIA	
O=C(NC[C@@H]1CCCN1)c1cc(C(F)(F)F)ccc1Cl	218657159	RQLBUAXDFSTWLW-VIFPVBQESA-N	306.715	2.841	70	50	DFIA	
CSCC(=O)N[C@H](c1cnc2ccccc2c1)C1CC(O)C1	218532941	XFALPQOICDRMPB-AJUCZRQESA-N	316.426	2.526	70	50	DFIA	
CCCn1ncnc1[C@H](C)NC(=O)c1ccc(SC)cc1	218096780	DLSIOYUMAUWKCT-NSHDSACASA-N	304.419	2.901	70	50	DFIA	
Cn1cnc2cc(C(=O)N3CC[C@H](c4ccccc4)C3)cnc21	159753007	RAJNALKGJVXWQY-AWEZNQCLSA-N	306.369	2.598	70	50	DFIA	
O=S(=O)(Cl)c1ccc(-n2cc(Br)cn2)cc1	100012475	LRYXAJMNOSSJDD-UHFFFAOYSA-N	321.583	2.562	70	50	DFIA	in-vitro
COCc1ccc([C@@H]2CCCN2C(=O)CC[C@H]2CCOC2)o1	161504270	IPVXOKFQCBSOIE-ZFWWWQNUSA-N	307.390	2.906	70	50	DFIA	
C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)c1nnc(N)s1	218076278	ALGUEVUCQQBFOD-LURJTMIESA-N	316.308	2.630	70	50	DFIA	
COc1ccccc1-c1nnc(CN2C[C@H](C)OC(C)(C)C2)o1	159669165	BYZGQOMYMYAHIR-LBPRGKRZSA-N	317.389	2.745	70	50	DFIA	
CC[C@@H](NC(=O)c1cnc2n[nH]c(C)c2c1)c1c(C)noc1C	160357293	GMUIFYKFDRAGEL-CYBMUJFWSA-N	313.361	2.752	70	50	DFIA	
CCCn1ccnc1CNC(=O)c1cccc(OC(F)F)c1	218444631	POXKTIZNUVCKLX-UHFFFAOYSA-N	309.316	2.825	70	50	DFIA	
O=S(=O)(Cl)c1cccc2ncc(Br)cc12	261509118	ZXXRATLUSBGZLN-UHFFFAOYSA-N	306.568	2.925	70	50	DFIA	
CN(CCO)c1ccc(C(=O)NC2(c3ccccc3)CC2)cc1	217572037	QMURSHSAWYGIKH-UHFFFAOYSA-N	310.397	2.534	70	50	DFIA	
COc1cn(CC(=O)Nc2ccc(F)c(Cl)c2)c(C)cc1=O	218119753	NINPMIFOOLGYRB-UHFFFAOYSA-N	324.739	2.597	70	50	DFIA	
CNc1nc(C(=O)NCc2c[nH]nc2-c2ccccc2)cs1	217378561	PXQGDFFZKOLIIJ-UHFFFAOYSA-N	313.386	2.505	70	50	DFIA	
COCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12	218053879	QZEIISNTCHDJHW-QGZVFWFLSA-N	322.364	2.838	70	50	DFIA	biogenic
Cc1csc(CCCNC(=O)Nc2ccnn2CC2CC2)n1	160396765	IXIWHZFQZJSGEV-UHFFFAOYSA-N	319.434	2.812	70	50	DFIA	
O=S(=O)(Oc1ccc(Br)cc1)C(F)(F)F	100040373	UNYUEWLAYXLXHK-UHFFFAOYSA-N	305.071	2.678	70	50	DFIA	
CO[C@@H]1CCOC[C@H]1NC(=O)c1ccccc1-c1ccccc1	218112602	VFVVPZFOGFFOBD-QZTJIDSGSA-N	311.381	2.887	70	50	DFIA	
O=S(=O)(F)c1cc(I)ccc1Cl	675064600	MOATUJOXBVESKW-UHFFFAOYSA-N	320.510	2.603	70	50	DFIA	
CSCC(=O)N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1	218532864	XFALPQOICDRMPB-MKTAYPAQSA-N	316.426	2.526	70	50	DFIA	
CSc1ncccc1C(=O)NCCC12CCCN1CCC2	218432064	KKMJPGXWIYTYDY-UHFFFAOYSA-N	305.447	2.552	70	50	DFIA	
COc1ccccc1N1CC[C@H](Sc2ccncc2)C1=O	159872329	YTEODHVXSQIKSE-HNNXBMFYSA-N	300.383	2.988	70	50	DFIA	
N[C@H]1CC[C@@H](C(=O)NCCc2nc(-c3ccccc3)cs2)C1	216802985	SOLVBKRBTVAZGA-KGLIPLIRSA-N	315.442	2.596	70	50	DFIA	
O=C1CC2(CCCCC2)Oc2cc(OS(=O)(=O)F)ccc21	1875389923	OVSAJVKPKXVDJP-UHFFFAOYSA-N	314.334	2.948	70	50	DFIA	
CCC1=NO[C@H](C(=O)N(C)Cc2cc(-c3ccccc3)n[nH]2)C1	218327362	NLHSOBUJOTYPCD-INIZCTEOSA-N	312.373	2.590	70	50	DFIA	
Cc1cc(CN2CC(O)C2)c(C)c(CN2CCCC[C@H]2C)c1	216911983	KILVGPPRXKSCSS-OAHLLOKOSA-N	302.462	2.854	70	50	DFIA	
Cc1noc2nc3c(c(C(=O)NCc4ccccc4)c12)CCC3	218397863	ZSAVYNAQZNIXGR-UHFFFAOYSA-N	307.353	2.950	70	50	DFIA	
CC(C)(C)[Si](C)(C)OCCOS(=O)(=O)C(F)(F)F	169748380	DUUWFQBUGWHIMO-UHFFFAOYSA-N	308.394	2.874	70	50	DFIA	in-vitro
Cc1ccsc1C(=O)Nc1ccc(OS(=O)(=O)F)cc1	1875374384	NFTMFRJDAFJGKD-UHFFFAOYSA-N	315.347	2.902	70	50	DFIA	
O=S(=O)(Cl)c1c(F)cc(F)c(F)c1Br	100508051	NLLMEJXREXWCAZ-UHFFFAOYSA-N	309.490	2.794	70	50	DFIA	
Cn1ccnc1-c1csc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)n1	161302734	GVBWOXPKDXYPIV-GARJFASQSA-N	300.387	2.694	70	50	DFIA	
CSCC[C@@H](CO)NC(=O)c1cc(C)nc2ccc(F)cc12	218287769	NBUKXSJPQKARKZ-LBPRGKRZSA-N	322.405	2.526	70	50	DFIA	
Cn1cnc2cc(C(=O)N3CC[C@@H](c4ccccc4)C3)cnc21	159753140	RAJNALKGJVXWQY-CQSZACIVSA-N	306.369	2.598	70	50	DFIA	
Cc1ccc(Sc2ccc(CN(C)C[C@H](O)CO)o2)cc1	217064105	MYXVKJZVNYZRKR-ZDUSSCGKSA-N	307.415	2.524	70	50	DFIA	
F[B-](F)(F)c1ccc(Cn2cnc3c(Cl)ncnc32)cc1	221518256	LZVRYPHJICVVJY-UHFFFAOYSA-N	311.483	2.582	70	50	DFIA	
CCn1ncnc1[C@H](C)NC(=O)CCCc1ccc(OC)cc1	218651142	MFMGNTHCPCGKCU-ZDUSSCGKSA-N	316.405	2.507	70	50	DFIA	
COC[C@@H](NC(=O)Nc1nnc(-c2ccsc2)s1)C1CC1	159476350	DJIOXDJKOOYUCV-SNVBAGLBSA-N	324.431	2.813	70	50	DFIA	
Cc1cc2c(cc1C(=O)NCCCc1ccncc1)OCCO2	218574414	KOFLNISCKTUJPQ-UHFFFAOYSA-N	312.369	2.524	70	50	DFIA	
CC(C)NCCC(=O)N1[C@@H](C)[C@H](c2ccccc2)OC[C@H]1C	159548873	JNCKAWIHCNGFQS-RVKKMQEKSA-N	304.434	2.752	70	50	DFIA	
Cc1ccccc1Cc1nc(Cn2cnc(C(C)C)cc2=O)no1	160694587	XRQMRWJBXWADKF-UHFFFAOYSA-N	324.384	2.697	70	50	DFIA	
O=C([C@H]1CCCNC1)N1CCSC[C@H]1c1ccc(Cl)cc1	161011033	KEZKBHASSLXLFS-ZFWWWQNUSA-N	324.877	2.956	70	50	DFIA	
CC(C)Cc1cc(CNC(=O)c2ccc3c(c2)OCO3)on1	218469737	IWWOCHYWLBCPCH-UHFFFAOYSA-N	302.330	2.532	70	50	DFIA	
O=C(NCc1ccc(S(=O)(=O)Cl)s1)c1ccccc1	95676596	VGSWVDWOXYTAPG-UHFFFAOYSA-N	315.803	2.606	70	50	DFIA	in-vitro
CC(C)C[C@H](O)C(=O)NCCCc1nc2cc(Cl)ccc2[nH]1	218550263	KAUZPFYSILACNS-AWEZNQCLSA-N	323.824	2.672	70	50	DFIA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)F)cc1	101017460	DAZVJPVWHLOAMY-UHFFFAOYSA-N	324.289	2.505	70	50	DFIA	
C[C@H](O)c1cc2n(n1)CCCN(Cc1ccc3ccn(C)c3c1)C2	217746864	IPSAMCKZGPZORM-AWEZNQCLSA-N	324.428	2.834	70	50	DFIA	
CCc1nn(C)c(Cl)c1CN(C)Cc1ccc2nonc2c1	217178824	JAIASSJMIDZIGH-UHFFFAOYSA-N	319.796	2.804	70	50	DFIA	
COc1cc2c(c(OC)c1OC)[C@H](c1ccncc1)CC(=O)O2	218110498	BYHDLLYIIKZZFL-NSHDSACASA-N	315.325	2.548	70	50	DFIA	biogenic
Cc1[nH]c2c(CN3CCCn4nc(CO)cc4C3)cccc2c1C	217656090	HHJPLNHMHQRMKK-UHFFFAOYSA-N	324.428	2.879	70	50	DFIA	
O=C(NCCc1nc(C2CC2)no1)c1cc(Cl)ccc1F	217053511	JIHHANJRBGEQDS-UHFFFAOYSA-N	309.728	2.712	70	50	DFIA	
Cc1cc(C(=O)NC[C@@H]2COCCO2)sc1-c1ccccc1	217215344	KROURDQKSQGOEV-CQSZACIVSA-N	317.410	2.869	70	50	DFIA	
COc1cccc(C(=O)N[C@@H](C)C[C@H](O)c2ccccc2)c1O	160692335	WWAOMGBZWUAQJH-WFASDCNBSA-N	315.369	2.643	70	50	DFIA	
COCc1ccc([C@@H]2CCCN2C(=O)CC[C@@H]2CCOC2)o1	161504027	IPVXOKFQCBSOIE-HIFRSBDPSA-N	307.390	2.906	70	50	DFIA	
Cc1ccccc1-c1cccc(C(=O)N[C@H](C)c2n[nH]c(=O)[nH]2)c1	217935089	MIRGHXUDQSYQKQ-GFCCVEGCSA-N	322.368	2.564	70	50	DFIA	
CC(C)c1nc(CCN(C)C(=O)c2ccc3[nH]ccc3c2)no1	218459775	ULYDHJDPZBKIJK-UHFFFAOYSA-N	312.373	2.989	70	50	DFIA	
COc1ccc([C@@H]2CCCN2C(=O)[C@H]2CCCCO2)c(OC)c1	160229206	LDBXMBATVYZVNZ-JKSUJKDBSA-N	319.401	2.936	70	50	DFIA	
CC[C@H](NC(=O)Cc1c[nH]c2ncccc12)c1c(C)noc1C	160150996	APSHFHJBJWNSOM-AWEZNQCLSA-N	312.373	2.978	70	50	DFIA	
O=S(=O)(Oc1ccccc1Br)C(F)(F)F	100542045	ZTVGDMVHUBPFGU-UHFFFAOYSA-N	305.071	2.678	70	50	DFIA	in-vitro
O=C(c1ccc(F)cc1Cl)N1CCC[C@@H](N2CCCC2=O)C1	217692413	UZWSUZCMPPASSJ-GFCCVEGCSA-N	324.783	2.706	70	50	DFIA	
O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95719234	LUYQYZLEHLTPBH-UHFFFAOYSA-N	302.089	2.711	70	50	DFIA	
CC(=O)c1sc(-c2ccc(OS(=O)(=O)F)cc2)nc1C	1875374290	JDNOFWIJHCVPQB-UHFFFAOYSA-N	315.347	2.914	70	50	DFIA	
COC(=O)[C@H](C(C)C)N(C[B-](F)(F)F)C(=O)OC(C)(C)C	299803902	KAJPVUZHFMUGND-VIFPVBQESA-N	312.117	2.808	70	50	DFIA	
O=C(c1ccc2cc[nH]c2c1)N1CCOc2ccc(CO)cc2C1	217630621	GJVCOZZGDHZLSW-UHFFFAOYSA-N	322.364	2.695	70	50	DFIA	
O=C1C[C@@H](c2cccc(O)c2)c2c(c3ccccc3oc2=O)O1	217692091	CCCZJHRFIFJDRJ-ZDUSSCGKSA-N	308.289	2.940	70	50	DFIA	biogenic
CN(Cc1nc2cc(Br)ccc2[nH]1)[C@H]1CCOC1	159545905	PNLODSOIDXPFEM-JTQLQIEISA-N	310.195	2.546	70	50	DFIA	
CC(C)c1cc(C(=O)N2CCN(C)CC23CCCCC3)no1	159736055	UPJSAROXAXOGHK-UHFFFAOYSA-N	305.422	2.889	70	50	DFIA	
Cc1cc(C[C@H](C)NC(=O)CCc2ccc(F)c(F)c2)n[nH]1	161204067	DITDSFLMQFGZCG-JTQLQIEISA-N	307.344	2.676	70	50	DFIA	
COc1ccccc1NCc1ccccc1OS(=O)(=O)F	1875374465	RMWNMOZRNKQBFC-UHFFFAOYSA-N	311.334	2.900	70	50	DFIA	
CCC[C@H](NC(=O)Cc1ccc(N(C)C)cc1)c1nccn1C	218272998	CJCLNTKUEUOBJB-INIZCTEOSA-N	314.433	2.686	70	50	DFIA	
CN1CC[C@@H]2CN(C(=O)c3cccc4c5c([nH]c34)CCCC5)C[C@@H]21	216961040	CVMSARLQQXEWKN-ACJLOTCBSA-N	323.440	2.823	70	50	DFIA	
Cn1c(-c2cccc(OS(=O)(=O)F)c2)nc2ccccc21	1875368410	PBOHQNUQPDTPCK-UHFFFAOYSA-N	306.318	2.833	70	50	DFIA	
CSc1nc(C(=O)NCc2nc3ccccc3o2)cs1	218356467	QSBBKXUKVMZXCC-UHFFFAOYSA-N	305.384	2.936	70	50	DFIA	
COC(=O)c1ccc(N[C@@H]2CCO[C@@H](c3ccccc3)C2)nn1	160673578	PAXRHNRJNLTYEE-UKRRQHHQSA-N	313.357	2.595	70	50	DFIA	
O=C([C@@H]1CCCNC1)N1CCSC[C@H]1c1ccc(Cl)cc1	161010740	KEZKBHASSLXLFS-HIFRSBDPSA-N	324.877	2.956	70	50	DFIA	
O=C(c1ccc(Oc2ccc(F)cc2F)cc1)N1CCNCC1	159361182	WRJDAMCCQWBHBQ-UHFFFAOYSA-N	318.323	2.803	70	50	DFIA	
COC[C@H]1[C@H]2OCC[C@H]2[C@H]1Nc1nc(C)cc(C2CCC2)n1	218278817	YZFHDWCYXNBITD-XNISGKROSA-N	303.406	2.514	70	50	DFIA	
Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3C(=O)NCCn1cccn1	216937828	BBZXSVXVFIHTGH-HNNXBMFYSA-N	322.412	2.909	70	50	DFIA	
O=C1CCCCCN1CC(=O)N1CCCC[C@@H]1c1ccccn1	216988024	HSXZDGGNRPPPFY-MRXNPFEDSA-N	315.417	2.538	70	50	DFIA	
Cc1cccc(=O)n1CCCNC(=O)c1cnc2ccccc2c1	217511503	SBTKWNAWCYDSLE-UHFFFAOYSA-N	321.380	2.525	70	50	DFIA	
C[C@H](Cc1cccnc1)NC(=O)c1ccc(SCCO)cc1	217346088	UOUWTXNXWIINGW-CYBMUJFWSA-N	316.426	2.527	70	50	DFIA	
Cc1cc(=O)c(O)c([C@@H](CC(N)=O)c2cccc3ccccc23)o1	217851198	JMIIYZDXYUZWJB-HNNXBMFYSA-N	323.348	2.814	70	50	DFIA	biogenic
CO[C@H]1CCC[C@@H]1NC1CCC(NC(=O)OC(C)(C)C)CC1	218105613	VHZHLFQUJYJPSL-WUCCLRPBSA-N	312.454	2.979	70	50	DFIA	
Cc1cccc(OCC(=O)N2CC[C@H](n3nc(C)cc3C)C2)c1	218689072	GFUQTKAFVWJDIZ-INIZCTEOSA-N	313.401	2.661	70	50	DFIA	
CSCC[C@H](NC(=O)C1CC1)c1nc2ccccc2n1C	218404025	KTKQAKSOAPXWQY-ZDUSSCGKSA-N	303.431	2.894	70	50	DFIA	
CC1(C)C[C@@H](NC(=O)Nc2nnc(C(F)(F)F)s2)CCO1	161252305	GDUDCBCZXDAYTK-LURJTMIESA-N	324.328	2.636	70	50	DFIA	
Cc1ccc2[nH]c([C@@H](C)NC(=O)CCCN3CCCC3)nc2c1	217149149	MAHZXXRISIHPKX-CQSZACIVSA-N	314.433	2.925	70	50	DFIA	
CC[C@H](NC(=O)c1cnc2n[nH]c(C)c2c1)c1c(C)noc1C	160357157	GMUIFYKFDRAGEL-ZDUSSCGKSA-N	313.361	2.752	70	50	DFIA	
NCc1ccc(C(=O)N2CC[C@H](Cc3ccc(F)cc3)C2)cc1	160388307	CPJISJUFNGXLIS-MRXNPFEDSA-N	312.388	2.989	70	50	DFIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2C1CCCCC1	218125640	IUGGBKNRYZFESN-LLVKDONJSA-N	319.357	2.525	70	50	DFIA	
CN(CCC1CCOCC1)C(=O)[C@@H](O)c1ccccc1Cl	216915752	JZHQPVFMNQNQKN-HNNXBMFYSA-N	311.809	2.649	70	50	DFIA	
CC(C)Cc1cc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)[nH]n1	217689822	KQHDSZGLKRRGSO-WMLDXEAASA-N	318.465	2.603	70	50	DFIA	biogenic
CCC1=NO[C@@H](C(=O)N(C)Cc2cc(-c3ccccc3)n[nH]2)C1	218327293	NLHSOBUJOTYPCD-MRXNPFEDSA-N	312.373	2.590	70	50	DFIA	
Cc1cc(C[C@@H](C)NC(=O)CCc2ccc(F)c(F)c2)n[nH]1	161203985	DITDSFLMQFGZCG-SNVBAGLBSA-N	307.344	2.676	70	50	DFIA	
COc1ccc(C(=O)N2CCC[C@H]2CN)cc1-c1ccccc1	160144796	ZUTNHDMIEAHGNT-INIZCTEOSA-N	310.397	2.926	70	50	DFIA	
Cc1cc(C(=O)N2CCN(C3Cc4ccccc4C3)CC2)c(C)o1	218179059	ZCVWEPDVILXXPR-UHFFFAOYSA-N	324.424	2.822	70	50	DFIA	
C[C@H]1CCN(Cc2nc3cc(Br)ccc3[nH]2)C[C@@H]1O	161398354	VFZHFIZACVLOAS-ZANVPECISA-N	324.222	2.528	70	50	DFIA	
CSc1nccc(-c2ccc(S(=O)(=O)Cl)s2)n1	95707746	NHYJWHQTVHUETC-UHFFFAOYSA-N	306.821	2.855	70	50	DFIA	
Cc1nnsc1CN(C)Cc1cnn(-c2cccc(F)c2)c1	218440924	GNCFNPOJFIKNIA-UHFFFAOYSA-N	317.393	2.803	70	50	DFIA	
CC(C)c1cc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)n(C)n1	217840055	GMOFYDDKZPOHIH-GOEBONIOSA-N	318.465	2.538	70	50	DFIA	biogenic
CCC[C@@H](NC(=O)Cc1ccc(N(C)C)cc1)c1nccn1C	218272944	CJCLNTKUEUOBJB-MRXNPFEDSA-N	314.433	2.686	70	50	DFIA	
O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	100046345	OTTBRWDUQHDNBY-UHFFFAOYSA-N	316.125	2.611	70	50	DFIA	in-vitro
Cc1ccc(C(=O)N[C@H]2CCOC[C@H]2C2CCOCC2)cc1F	218311512	PAWXEJUTUVBAKY-RDJZCZTQSA-N	321.392	2.696	70	50	DFIA	
O=C(NCCc1nc2ccccc2s1)c1ccn(C(F)F)n1	218272521	ARTBSZKNDHNIAN-UHFFFAOYSA-N	322.340	2.860	70	50	DFIA	
CC1(C)C[C@@]1(C(=O)N1CCc2n[nH]cc2C1)c1cccs1	217195091	UJMHVKVPSVGXNP-INIZCTEOSA-N	301.415	2.724	70	50	DFIA	
COc1ccc(Cl)cc1NC(=O)COc1c(C)occc1=O	218509995	BUHHREBYMPOVFP-UHFFFAOYSA-N	323.732	2.628	70	50	DFIA	
CC(C)c1nc(CN2CCN(C(=O)c3cccs3)CC2)co1	218302702	YJVSCJMJSKEMHW-UHFFFAOYSA-N	319.430	2.818	70	50	DFIA	
CC(C)c1nc(NC(=O)c2n[nH]c3c2CCc2ccccc2-3)n[nH]1	218496299	LITFVYXBHVTKGS-UHFFFAOYSA-N	322.372	2.669	70	50	DFIA	
Cc1ccccc1[SiH](c1ccccc1C)c1ccccc1C	169815951	OXBITGHYUPJVFH-UHFFFAOYSA-N	302.493	2.860	70	50	DFIA	
Cc1cc(C)n(CC2CC2)c(=O)c1C(=O)Nc1cccc(O)c1	218538554	JPXBJFSACZJATD-UHFFFAOYSA-N	312.369	2.833	70	50	DFIA	
Cc1ccsc1[C@H]1C[C@@H]1C(=O)Nc1cccc(C(N)=O)c1	160034534	YNLZVIQPXFVGGI-STQMWFEESA-N	300.383	2.898	70	50	DFIA	
Cn1cc(Br)c2ccc(S(=O)(=O)Cl)cc21	224778293	TUFMAZRBDPPFDG-UHFFFAOYSA-N	308.584	2.868	70	50	DFIA	in-vitro
N[C@H]1CC[C@H](Nc2cc(-c3ccccc3F)nc3ccnn23)C1	217036864	ROOGYLIVOAVNJQ-RYUDHWBXSA-N	311.364	2.827	70	50	DFIA	
C[C@@H](c1cccnc1)N(CCS(=O)(=O)F)CC1(C)CC1	1875382541	FVTMJKONJGGZIJ-LBPRGKRZSA-N	300.399	2.544	70	50	DFIA	
CC(C)(C)c1cc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)[nH]n1	217747788	GNDWNUOYNUIWFE-DZGCQCFKSA-N	318.465	2.702	70	50	DFIA	biogenic
O=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1ccc2cccc(Cl)c2n1	217205013	VEJAICFQDLXYPQ-HONMWMINSA-N	302.761	2.795	70	50	DFIA	
Cn1cccc1C(=O)NC[C@H](c1ccccc1)N1CCCCC1	217339455	OAGJJWMBRSMTOB-GOSISDBHSA-N	311.429	2.982	70	50	DFIA	
Cc1cccc(NC(=O)c2cncc(OS(=O)(=O)F)c2)c1C	1875385593	XAZJUOGXNCNFPC-UHFFFAOYSA-N	324.333	2.544	70	50	DFIA	
CN(C)c1ccc(CCC(=O)N2CCC[C@H](N(C)C)CC2)cc1	217969630	OGUAMSPUMFCZIB-KRWDZBQOSA-N	317.477	2.628	70	50	DFIA	
CCc1oc2ccccc2c1CN1CCn2nc(CO)cc2C1	217385960	IBOBVHARYHZGLU-UHFFFAOYSA-N	311.385	2.700	70	50	DFIA	
Cc1cc(=O)cc(C(=O)N2CCC3(CC2)CNc2ccccc23)o1	217675693	DAANSELGKMUFJY-UHFFFAOYSA-N	324.380	2.548	70	50	DFIA	
O=S(=O)(F)c1cccc(-c2nc(O)c3ccccc3n2)c1	685944978	MGVVBUFVZFCGPO-UHFFFAOYSA-N	304.302	2.661	70	50	DFIA	
O=C(c1ccoc1)N1CCN(c2nsc3ccccc23)CC1	218767162	CXXUSBGXIRYPHL-UHFFFAOYSA-N	313.382	2.852	70	50	DFIA	
O=S(=O)(F)c1ccc(-c2nc(O)c3ccsc3n2)cc1	888096434	VFDQDVXUMFJCCU-UHFFFAOYSA-N	310.331	2.722	70	50	DFIA	
Cc1cc(=O)cc(C(=O)N2CCc3c(Cl)cccc3C2)o1	217838707	UMYFVVJWCJDELS-UHFFFAOYSA-N	303.745	2.800	70	50	DFIA	
O=S(=O)(Cl)c1ccc(-c2cc(C(F)(F)F)on2)o1	100104836	FLOIXWJQIHZCRE-UHFFFAOYSA-N	301.629	2.881	70	50	DFIA	in-vitro
CCc1n[nH]c(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)c1C	218693381	OIPBBSUOUVNLMJ-JFOHDYCDSA-N	317.433	2.604	70	50	DFIA	
COC[C@H](NC(=O)Nc1nnc(-c2ccsc2)s1)C1CC1	159476225	DJIOXDJKOOYUCV-JTQLQIEISA-N	324.431	2.813	70	50	DFIA	
CC(C)Oc1cncc(C(=O)NC[C@H](O)C2CCCCC2)c1	160238561	KGQYDQAEQHIWDG-INIZCTEOSA-N	306.406	2.540	70	50	DFIA	
CCCCNC(=O)Nc1ccc(S(=O)(=O)Cl)c(C)c1	95698314	SQAXKSRGKWAYEX-UHFFFAOYSA-N	304.799	2.844	70	50	DFIA	
COCC1(CNc2cc(C3CC(O)C3)nc(C)n2)CCCC1	218290395	FAQLOEYFURCCFP-UHFFFAOYSA-N	305.422	2.642	70	50	DFIA	
O=S(=O)(Cl)c1ccc(OC(F)F)c(Br)c1	127644526	MYAUOXZXKQVOCZ-UHFFFAOYSA-N	321.526	2.978	70	50	DFIA	
c1ccc(CO[C@@H]2COCC[C@H]2NC2Cc3ccccc3C2)nc1	218697180	ARFMGAUNBYIGBN-WOJBJXKFSA-N	324.424	2.513	70	50	DFIA	
C[C@@H]1c2cccn2CCN1Cc1ccc(OS(=O)(=O)F)cc1	1875381786	HSLNXKMNFMHOJL-GFCCVEGCSA-N	324.377	2.658	70	50	DFIA	
N#Cc1sc2cc([N+](=O)[O-])ccc2c1S(=O)(=O)Cl	725344040	CYGCNVLOHJAEOR-UHFFFAOYSA-N	302.720	2.609	70	50	DFIA	
CC(C)c1nccc(C(=O)NCc2nc3cc(F)ccc3[nH]2)n1	218153033	ZPPUXHWKGHPOGC-UHFFFAOYSA-N	313.336	2.545	70	50	DFIA	
O=S(=O)(F)Oc1ccc(CN2Cc3ccc(O)cc3C2)cc1	1875387529	MCVONYJRFXOFJK-UHFFFAOYSA-N	323.345	2.501	70	50	DFIA	
CN(C)c1ccc(CC(=O)N[C@@H]2COC3(CCCC3)C2)cc1	218723334	CKIFINROVJIFJT-HNNXBMFYSA-N	302.418	2.513	70	50	DFIA	
CC[C@@H](C)N(CC)C(=O)Nc1ccc(OS(=O)(=O)F)cc1	1875382632	KAQJAGGWIPUMNN-SNVBAGLBSA-N	318.370	2.932	70	50	DFIA	
O=C(CCc1cccc(F)c1)NCc1ccccc1-n1cncn1	218162694	WMPYYYXEFSVYPG-UHFFFAOYSA-N	324.359	2.655	70	50	DFIA	
COC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc2c(C)cccc21	218238350	QLNIAVXIXRJTDQ-HNNXBMFYSA-N	316.401	2.654	70	50	DFIA	
Cn1ccnc1[C@H](NC(=O)c1ccnc2ccccc12)C1CC1	218530149	ABXKGZIQFCDEAB-MRXNPFEDSA-N	306.369	2.849	70	50	DFIA	
O=C(Cc1ccc(F)cc1)Nc1cccc(S(=O)(=O)F)c1	460093963	QGQSWTJBIBLYRY-UHFFFAOYSA-N	311.309	2.665	70	50	DFIA	
COC[C@@H]1CCN(C(=O)Cn2c(C(C)C)nc3ccccc32)C1	218164726	QCNNAWCNUUQUKS-CQSZACIVSA-N	315.417	2.655	70	50	DFIA	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1	100814035	VRQKFYTVVYNPKC-UHFFFAOYSA-N	309.318	2.606	70	50	DFIA	
Cc1cc(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)cc(=O)[nH]1	217116015	VESZFADGNWBKRJ-UHFFFAOYSA-N	315.760	2.748	70	50	DFIA	
CC(C)(C)c1ccccc1NC(=O)NCC1(CO)CCOCC1	159727820	RVWBKXGQUAZOQH-UHFFFAOYSA-N	320.433	2.895	70	50	DFIA	
Cc1ccc(NC(=O)OC(C)(C)C)c(OS(=O)(=O)F)c1	1875390005	HCWKLDBASKFLRG-UHFFFAOYSA-N	305.327	2.935	70	50	DFIA	
COc1cccc(F)c1C(=O)NCCC12CCCN1CCC2	218480463	SNFFZBNYGRFHCI-UHFFFAOYSA-N	306.381	2.583	70	50	DFIA	
COc1cccc(-c2ncc(CNC(=O)[C@H]3CCCO3)s2)c1	218001697	HUVGWQPVIHPACY-CQSZACIVSA-N	318.398	2.614	70	50	DFIA	
C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)c1nnc(N)s1	218076186	ALGUEVUCQQBFOD-ZCFIWIBFSA-N	316.308	2.630	70	50	DFIA	
Cc1cc(CN2CC(O)C2)c(C)c(CN2CCCC[C@@H]2C)c1	216911959	KILVGPPRXKSCSS-HNNXBMFYSA-N	302.462	2.854	70	50	DFIA	
N[C@@H]1CC[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1	217637668	BJWBRBULRATNAN-RKDXNWHRSA-N	306.715	2.968	70	50	DFIA	
COC[C@H](C)Nc1ccc(N2CCOC(C)(C)C2)cc1OC	160292787	OOAOLMDAOHJICO-ZDUSSCGKSA-N	308.422	2.757	70	50	DFIA	
O=C(c1scc2c1OCCO2)N1CCC[C@@H]1c1nccs1	218623942	JBRSHCASAGGNBI-SECBINFHSA-N	322.411	2.953	70	50	DFIA	
Cn1cccc1C(=O)NC[C@@H](c1ccccc1)N1CCCCC1	217339381	OAGJJWMBRSMTOB-SFHVURJKSA-N	311.429	2.982	70	50	DFIA	
CSCCC(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2	216971875	QGMZDSFJWXXRHD-IRXDYDNUSA-N	318.486	2.863	70	50	DFIA	
C[C@H]1c2cccn2CCN1Cc1ccc(OS(=O)(=O)F)cc1	1875381787	HSLNXKMNFMHOJL-LBPRGKRZSA-N	324.377	2.658	70	50	DFIA	
COc1ccc([C@@H]2CC(=O)Oc3cc4c(cc32)OCO4)cc1O	217644156	TYBRCUXAHYRDGP-JTQLQIEISA-N	314.293	2.571	70	50	DFIA	biogenic
C[C@H]1CSc2ccccc2N(C(=O)Cc2cnn(C)c2)C1	159621243	VZCFJURWWZLGFY-GFCCVEGCSA-N	301.415	2.738	70	50	DFIA	
Cc1cccc([C@H]2CCCN(C(=O)c3cc(C)nc(N)n3)C2)c1	217881777	XMLAWFKSBPYMEA-HNNXBMFYSA-N	310.401	2.695	70	50	DFIA	
CCN(Cc1cnn(C(C)C)c1)C(=O)[C@@H](O)c1ccc(F)cc1	218260188	NQKWAYYZGHDHPF-INIZCTEOSA-N	319.380	2.685	70	50	DFIA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)Cl	227155522	OZHUGXFFQIMFSK-UHFFFAOYSA-N	303.126	2.794	70	50	DFIA	
CC(C)[C@H]1OCC[C@@H]1CN[C@@H](C)CC(=O)N1CCCCCC1	160868536	ORXHOZMOUDQSHY-LZLYRXPVSA-N	310.482	2.818	70	50	DFIA	
O=C1c2ccccc2C(=O)N1Cc1ccc([B-](F)(F)F)cc1	169810145	BSGRFOGXVZFOLC-UHFFFAOYSA-N	304.056	2.537	70	50	DFIA	
Cc1cccc2c1CC[C@@H]2NC(=O)N(C)C[C@@H]1CCC[C@@H]1O	160840888	HLFPYMNLZIIBHO-JQFCIGGWSA-N	302.418	2.785	70	50	DFIA	
C=CCCCC(=O)Nc1ccc(S(=O)(=O)F)c(OC)c1	2325893112	PNYZOIHATHNMEE-UHFFFAOYSA-N	301.339	2.648	70	50	DFIA	
Cc1cc(C)n(CCCC(=O)N(C)CC[C@@H]2CCCCO2)n1	218607981	FQSVRRVTJOZXIR-INIZCTEOSA-N	307.438	2.698	70	50	DFIA	
CCCc1cc(CN(C)C(=O)Cc2ccc(O)c(Cl)c2)n[nH]1	217496287	DQDOFZJMZIQMAQ-UHFFFAOYSA-N	321.808	2.922	70	50	DFIA	
Cc1cccc([C@H]2CCCN2CC(=O)Nc2c(C)n[nH]c2C)n1	160320996	SUMBDXKJYFIGBV-OAHLLOKOSA-N	313.405	2.506	70	50	DFIA	
CC1(C)CC(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)C1	1875385694	ZDVMDPSIELKCJK-UHFFFAOYSA-N	301.339	2.654	70	50	DFIA	
CC(C)(C)c1cnc(S(=O)(=O)C[C@@H]2CCCCO2)s1	160327637	GFENXUXQOXFSOO-JTQLQIEISA-N	303.449	2.783	70	50	DFIA	
O=C(CSc1ccccn1)NCc1ccc2c(c1)CCCO2	218100447	BOWYPANHRBDPID-UHFFFAOYSA-N	314.410	2.815	70	50	DFIA	
CN(Cc1ccccc1OS(=O)(=O)F)C(=O)OC(C)(C)C	1875389953	VEFSCVCTBUSLEU-UHFFFAOYSA-N	319.354	2.647	70	50	DFIA	
O=C1C[C@H](c2cccnc2Cl)c2cc3c(cc2O1)OCO3	218608594	NIZSEISXZYIOGQ-SECBINFHSA-N	303.701	2.905	70	50	DFIA	
COc1ccccc1N1CC[C@@H](Sc2ccncc2)C1=O	159872448	YTEODHVXSQIKSE-OAHLLOKOSA-N	300.383	2.988	70	50	DFIA	
O=S(=O)(Oc1ccc(Br)cc1F)C(F)(F)F	147461576	KFBHSYQMQIGZFO-UHFFFAOYSA-N	323.061	2.817	70	50	DFIA	
Cc1ccsc1[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(N)=O)c1	160034391	YNLZVIQPXFVGGI-OLZOCXBDSA-N	300.383	2.898	70	50	DFIA	
O=S(=O)(c1ccccc1)n1cc([B-](F)(F)F)c2ccccc21	170167156	OVUMQPUWFWTQRX-UHFFFAOYSA-N	324.112	2.933	70	50	DFIA	
CC1=CC[C@@H]2CN(C(=O)CC3=CSC4=NCCCN34)C[C@@H]2C1	218451765	ZCXKQXHNRPKINQ-KGLIPLIRSA-N	317.458	2.841	70	50	DFIA	
O=C(NCCc1nc(C2CC2)no1)c1csc2c1CCCC2	217191255	FWWVROBBWOIXOF-UHFFFAOYSA-N	317.414	2.860	70	50	DFIA	
CC(=O)NC1CCC(NCCOc2cccc(Cl)c2)CC1	161332223	FBBLBCKQGSDHMT-UHFFFAOYSA-N	310.825	2.756	70	50	DFIA	
O=C(NCCCc1nc2ccccc2o1)[C@H]1Cc2ccccc2O1	218220520	ROJITOWPMVFVJX-QGZVFWFLSA-N	322.364	2.880	70	50	DFIA	
O=C(c1cccc2c1OCCO2)N1CCC[C@@H]1c1ccccn1	217828432	UIFADPFAWOMMGX-OAHLLOKOSA-N	310.353	2.830	70	50	DFIA	
CCN(Cc1noc(C2CCC2)n1)C(=O)[C@H](O)C1CCCCC1	218147428	MSHGSSXNDGUUKI-OAHLLOKOSA-N	321.421	2.627	70	50	DFIA	
Cc1cccc(N2CC[C@H](CNC(=O)Cc3ccccn3)C2)c1	218533748	WMRNGZZMPPVUKU-MRXNPFEDSA-N	309.413	2.575	70	50	DFIA	
CC(C)NCCC(=O)N1[C@@H](C)[C@@H](c2ccccc2)OC[C@H]1C	159548593	JNCKAWIHCNGFQS-VKJFTORMSA-N	304.434	2.752	70	50	DFIA	
COc1ccnc(C(=O)N2CCCC[C@@H]2CCN2CCCC2)c1	218563489	CDWZXRKZUVBOTI-OAHLLOKOSA-N	317.433	2.571	70	50	DFIA	
N[C@H]1C[C@H](c2cc(N3CC(c4ccncc4)C3)nc(C3CC3)n2)C1	218582744	DBWBDEFCSRQCMT-FZNQNYSPSA-N	321.428	2.558	70	50	DFIA	
CCNc1nc(C(=O)N2CCO[C@H](c3ccsc3)C2)cs1	160548507	WUDBTKIGHZJJQH-LBPRGKRZSA-N	323.443	2.850	70	50	DFIA	
CC[C@@H](C)[C@@H](CO)NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2	217629351	BKJLPBDSWCBQKV-CZUORRHYSA-N	319.445	2.856	70	50	DFIA	biogenic
O=C(CCCc1ccc(Cl)cc1)N1C[C@@H]2CC[C@H](C1)[C@@H]2O	216997431	GYTOPRBKEORBKO-HALDLXJZSA-N	307.821	2.892	70	50	DFIA	
Cc1c(CN2CCCn3nc(CO)cc3C2)[nH]c2ccccc12	217020021	VPKVPKYOQULILN-UHFFFAOYSA-N	310.401	2.571	70	50	DFIA	
O=S(=O)(F)Oc1ccc(Br)c(C(F)F)c1	1875390024	LRQGZMSJTRBRQY-UHFFFAOYSA-N	305.071	2.980	70	50	DFIA	
Cc1ccoc1CN(CCS(=O)(=O)F)C1CCSCC1	1875382802	SBRFROJRXUMTJH-UHFFFAOYSA-N	321.439	2.585	70	50	DFIA	
CC1CCN([C@@H](C)C(=O)NCc2ccc3ccccc3n2)CC1	217474987	JSZRIROCUBDJBC-HNNXBMFYSA-N	311.429	2.971	70	50	DFIA	
O=C([C@H](O)c1ccccc1)N1CCCN(C2CCCCC2)CC1	217512760	OLZQTEASCBBQGN-GOSISDBHSA-N	316.445	2.587	70	50	DFIA	
COc1cc2c(c(OC)c1OC)[C@H](c1cccnc1)CC(=O)O2	218123655	FHMFBOZVHOZVBH-NSHDSACASA-N	315.325	2.548	70	50	DFIA	biogenic
Cc1[nH]c2c(c1C(=O)NC1Cc3ccccc3C1)C(=O)CCC2	218350060	JOTSLGXZBZLIAB-UHFFFAOYSA-N	308.381	2.739	70	50	DFIA	
CCCc1cc(CN(C)C(=O)[C@@H](O)c2ccc(Cl)cc2)n[nH]1	216928593	CHPJABQGCZWYDF-HNNXBMFYSA-N	321.808	2.708	70	50	DFIA	
Cc1ccc(C(=O)N(C)c2ccc(OS(=O)(=O)F)cc2)cc1	1875374135	BRUQYPXEMDQNAI-UHFFFAOYSA-N	323.345	2.865	70	50	DFIA	
O=C(NCC(=O)N1CCCC[C@H]1c1cccnc1)c1ccccc1	217958430	QDLMTLZWDVHYPV-KRWDZBQOSA-N	323.396	2.565	70	50	DFIA	biogenic
O=C([C@H]1CCCNC1)N1CCSC[C@@H]1c1ccc(Cl)cc1	161011152	KEZKBHASSLXLFS-DZGCQCFKSA-N	324.877	2.956	70	50	DFIA	
O=C(c1ccc(F)cc1Cl)N1CCC[C@H](N2CCCC2=O)C1	217692516	UZWSUZCMPPASSJ-LBPRGKRZSA-N	324.783	2.706	70	50	DFIA	
Cc1ncn(CCNC(=O)CCc2ccc(F)c(F)c2)c1C	217032171	AMZLVKUKXIOQIM-UHFFFAOYSA-N	307.344	2.527	70	50	DFIA	
O=S(=O)(F)c1cc(Br)ccc1Br	103525315	RSDRPBUYUKBWGY-UHFFFAOYSA-N	317.961	2.870	70	50	DFIA	
O=C1c2ccccc2C(=O)N1Cc1ccccc1[B-](F)(F)F	216632878	NBQMVCZHUDZICF-UHFFFAOYSA-N	304.056	2.537	70	50	DFIA	
CN(CCC1(O)CCCC1)C(=O)[C@H]1CCc2ccccc2C1	218188366	QVCQTYZBYKNYQU-KRWDZBQOSA-N	301.430	2.945	70	50	DFIA	
Cc1nccc(-c2ccccc2)c1C(=O)N[C@H]1C[C@@H]2OCC[C@H]12	218397360	WQAGXFNMTMWBEZ-IKGGRYGDSA-N	308.381	2.964	70	50	DFIA	
O=C(CCn1c2c(c3ccccc31)CCCC2)Nc1nc[nH]n1	218130599	RGEUSPHNFWPAMH-UHFFFAOYSA-N	309.373	2.667	70	50	DFIA	
O=C1C[C@H](c2cccc(O)c2)c2c(c3ccccc3oc2=O)O1	217692166	CCCZJHRFIFJDRJ-CYBMUJFWSA-N	308.289	2.940	70	50	DFIA	biogenic
CCOc1cccc(C(=O)NCCC23CCCN2CCC3)c1	218226620	JKUZFNRUNFYEMV-UHFFFAOYSA-N	302.418	2.834	70	50	DFIA	
O=S(=O)(F)Oc1cccc(CN2CCc3ccccc3C2)c1	1875374103	AVWCUGROHWURJP-UHFFFAOYSA-N	321.373	2.838	70	50	DFIA	
COc1cc2c(c(OC)c1OC)[C@@H](c1ccncc1)CC(=O)O2	218110589	BYHDLLYIIKZZFL-LLVKDONJSA-N	315.325	2.548	70	50	DFIA	biogenic
CN(C)[C@H](C(=O)NCCCc1cccnc1)c1ccc(F)cc1	218708984	KYUQMBLQZOOBOZ-KRWDZBQOSA-N	315.392	2.572	70	50	DFIA	
CSC1(C(=O)Nc2cccc(S(=O)(=O)F)c2)CCC1	460094613	ROISUACBBVCKTK-UHFFFAOYSA-N	303.380	2.569	70	50	DFIA	
CN(C)c1ccc(CC(=O)N[C@H]2COC3(CCCC3)C2)cc1	218723397	CKIFINROVJIFJT-OAHLLOKOSA-N	302.418	2.513	70	50	DFIA	
Cn1ccnc1-c1csc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)n1	161302857	GVBWOXPKDXYPIV-DCAQKATOSA-N	300.387	2.694	70	50	DFIA	
CCCn1ncnc1[C@@H](C)NC(=O)c1ccc(SC)cc1	218096710	DLSIOYUMAUWKCT-LLVKDONJSA-N	304.419	2.901	70	50	DFIA	
Cc1cccc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F	196314742	ZCWWZFXNICWDIB-UHFFFAOYSA-N	312.385	2.769	70	50	DFIA	
CCc1nc(C)c(C(=O)N[C@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)o1	218052971	CNEKOAXBCLSZFW-GUSZCTEKSA-N	318.417	2.869	70	50	DFIA	
O=C1CCCCCN1CC(=O)N1CCCC[C@H]1c1ccccn1	216988034	HSXZDGGNRPPPFY-INIZCTEOSA-N	315.417	2.538	70	50	DFIA	
CSCc1ccc(C(=O)N2CCC[C@@H](c3nc(C)n[nH]3)C2)o1	217430239	VQQWGYDBCFXMDP-LLVKDONJSA-N	320.418	2.589	70	50	DFIA	
CSc1ccc(C(=O)N2CCC[C@H](N3CCCC3=O)C2)cc1	217126742	IFWNZPBOVOAJRW-AWEZNQCLSA-N	318.442	2.636	70	50	DFIA	
O=C(c1n[nH]c2ccccc12)N1CCC(CCn2cccn2)CC1	218446669	RLUHLEANYREIMI-UHFFFAOYSA-N	323.400	2.702	70	50	DFIA	
CN(Cc1cc(-c2ccncc2)no1)C(=O)c1cncc(F)c1	218224041	KWKPNWYVEURVKZ-UHFFFAOYSA-N	312.304	2.543	70	50	DFIA	
CC(C)OC(=O)Nc1ccc(OS(=O)(=O)F)c(Cl)c1	1875368387	NLEHXZHUVNWHJW-UHFFFAOYSA-N	311.718	2.890	70	50	DFIA	
Cc1oc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)Cl	100293801	GTYGOQGWMJHOQQ-UHFFFAOYSA-N	314.672	2.924	70	50	DFIA	
CCC[C@H](C(=O)N[C@@H]1CCCN(c2ccccc2)C1)N(C)C	159603622	WXRWHUZHFGYSRP-NVXWUHKLSA-N	303.450	2.502	70	50	DFIA	
CN1CCC(C)(CN2CCN(CCc3ccccc3)CC2)CC1	218758010	WHXDHXHNMPGPSQ-UHFFFAOYSA-N	315.505	2.579	70	50	DFIA	
O=C1C[C@@H](c2cccnc2Cl)c2cc3c(cc2O1)OCO3	218608511	NIZSEISXZYIOGQ-VIFPVBQESA-N	303.701	2.905	70	50	DFIA	
O=C(Nc1ccc(NC[C@H]2CCCO2)c(F)c1)[C@@H]1CCCCO1	159424041	WNJSYKFYSZYZAO-CJNGLKHVSA-N	322.380	2.924	70	50	DFIA	
Cc1nc(NCc2cc(F)ccc2F)cc(C2CC(O)C2)n1	218352767	BWCSLXHKNROZIA-UHFFFAOYSA-N	305.328	2.914	70	50	DFIA	
CC[C@@H](C)[C@@H](CO)NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1	218330881	HOEZPSLMHLLEJY-QMTHXVAHSA-N	321.808	2.867	70	50	DFIA	
CC(C)CCn1ccc(NC(=O)N2CC[C@]3(CCOC3)C2)n1	159928607	RYNNFUJDQNDDNE-INIZCTEOSA-N	306.410	2.574	70	50	DFIA	
O=S(=O)(Cl)c1ccc(S(=O)(=O)c2ccccc2)s1	95676581	GSLVRDAYMHUGTF-UHFFFAOYSA-N	322.816	2.508	70	50	DFIA	
Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F	97972476	CVXANEFQUAVFII-UHFFFAOYSA-N	309.187	2.516	70	50	DFIA	
CC1(C)C[C@H](NC(=O)Nc2nnc(C(F)(F)F)s2)CCO1	161252186	GDUDCBCZXDAYTK-ZCFIWIBFSA-N	324.328	2.636	70	50	DFIA	
Cc1n[nH]c([C@@H]2CCCN2C(=O)Cc2c(C)[nH]c3ccccc23)n1	217022092	WAEZLAHYXGDBRS-INIZCTEOSA-N	323.400	2.809	70	50	DFIA	
Cc1nn(C)c(C)c1C(=O)N[C@H](C)c1ccccc1-n1cccn1	159585035	NOCYLDPKLNKRAO-GFCCVEGCSA-N	323.400	2.714	70	50	DFIA	
Cc1c[nH]c(C(=O)N2CCC[C@@H](COc3ccccc3C)C2)n1	217015941	QEBFTYJMCXDTEU-OAHLLOKOSA-N	313.401	2.958	70	50	DFIA	
COc1ccc2c(c1)CCC=C2OS(=O)(=O)C(F)(F)F	138302154	WCCIQMZAAKHVBU-UHFFFAOYSA-N	308.277	2.849	70	50	DFIA	
COc1ccc2[nH]c(C(=O)Nc3n[nH]c(CC(C)C)n3)cc2c1	218553118	LGRVWPUGVRJWFI-UHFFFAOYSA-N	313.361	2.745	70	50	DFIA	
CN(C)Cc1ccc(CN[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)cc1	159531842	FZEAMWRSKSGLEX-KURKYZTESA-N	300.446	2.795	70	50	DFIA	
Cc1nn(C)c(C)c1C(=O)N[C@@H](C)c1ccccc1-n1cccn1	159584955	NOCYLDPKLNKRAO-LBPRGKRZSA-N	323.400	2.714	70	50	DFIA	
CCN(Cc1ccc(OS(=O)(=O)F)cc1)Cc1ccccn1	1875387731	UZTKPMQOBIHHBH-UHFFFAOYSA-N	324.377	2.697	70	50	DFIA	
CC(C)(C)c1cn(Cc2ccc(OS(=O)(=O)F)cc2)cn1	1875382438	AZLZOIVCICKXCK-UHFFFAOYSA-N	312.366	2.822	70	50	DFIA	
O=C1CCC2(CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)CN1	216998157	UIICLMNACMSUFN-UHFFFAOYSA-N	324.783	2.612	70	50	DFIA	
COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCCO2)c(OC)c1	160228901	LDBXMBATVYZVNZ-HOTGVXAUSA-N	319.401	2.936	70	50	DFIA	
O=S(=O)(Cl)c1ccc2ncc(Br)cc2c1	261507864	NAYLKOJDFRMNLB-UHFFFAOYSA-N	306.568	2.925	70	50	DFIA	
CC(C)C[C@@H]1CN(C(=O)Cc2ccc(O)cc2)CC[C@]1(C)O	216947670	MAJFDKBIKBCBBB-QAPCUYQASA-N	305.418	2.580	70	50	DFIA	
CO[C@]1(C)C[C@H](N(C)C(=O)N[C@@H]2CCO[C@H](C3CC3)C2)C1(C)C	160522091	NSGXFPXXFXIHNE-LDDOYCOJSA-N	324.465	2.789	70	50	DFIA	
O=C1NC[C@@]2(CCCN(C(=O)c3ccc(Cl)s3)CC2)O1	217197177	HQZHHVGCHWKIHG-ZDUSSCGKSA-N	314.794	2.506	70	50	DFIA	
CCc1nnc(CNC(=O)CCCOc2ccccc2)s1	218002031	DQZUVDSOMXWEAW-UHFFFAOYSA-N	305.403	2.576	70	50	DFIA	
COc1cc(OC)cc(-c2ccccc2OS(=O)(=O)F)c1	1875374133	BOLRCSAUFAMIMP-UHFFFAOYSA-N	312.318	2.964	70	50	DFIA	
CNCC(=O)N[C@@H](c1ccccc1Cl)c1ccccc1OC	160810456	JZQCOBFUULRVEN-KRWDZBQOSA-N	318.804	2.774	70	50	DFIA	
CCN(Cc1nc(C)no1)C(=O)c1cccc(OC(F)F)c1	218215177	OFNQZVYWEYCMFA-UHFFFAOYSA-N	311.288	2.642	70	50	DFIA	
CN(Cc1cccc2cccnc12)C(=O)[C@@H](O)Cc1ccccc1	217815791	FZGJISFBGBFRMU-SFHVURJKSA-N	320.392	2.797	70	50	DFIA	
C[C@@H]1CO[C@@H](c2ccccc2Cl)CN1C(=O)[C@@H]1CCCNC1	159837701	ZTYSHPYFWHOZKA-XJKCOSOUSA-N	322.836	2.628	70	50	DFIA	
CCCCSCc1cc(C(=O)N2CCNC(=O)CC2)oc1C	217428033	KDHPFRMLVBYKQC-UHFFFAOYSA-N	324.446	2.583	70	50	DFIA	
C[C@H]1CCCC[C@H]1NCc1ccc(OS(=O)(=O)F)cc1	1875385219	OTMFAUZRFUVKFP-SMDDNHRTSA-N	301.383	2.948	70	50	DFIA	
O=C(Nc1ccc(NC[C@H]2CCCO2)c(F)c1)[C@H]1CCCCO1	159424170	WNJSYKFYSZYZAO-CZUORRHYSA-N	322.380	2.924	70	50	DFIA	
Cc1cccc(NC[C@H]2CCN(Cc3c(C)nn(C)c3C)C2)n1	160915282	KUUHPCBXHZRCTK-MRXNPFEDSA-N	313.449	2.674	70	50	DFIA	
COC(=O)c1cc(Cl)c(Cl)c(S(=O)(=O)Cl)c1	59262016	KPRHEOJHGAVHLO-UHFFFAOYSA-N	303.550	2.708	70	50	DFIA	
CCO[C@@H]1COCC[C@H]1NC(=O)CCCc1ccc(CC)cc1	218291158	LWMLSDUMFYUAOB-QZTJIDSGSA-N	319.445	2.882	70	50	DFIA	
CCNCC1CCN(C(=O)c2cc(Cl)c(Cl)n2C)CC1	161083204	ZSIJSKMUGNSKFB-UHFFFAOYSA-N	318.248	2.794	70	50	DFIA	
CN1CC[C@H]2CC[C@@H](C1)N2C(=O)CCCOCc1ccccc1	218211234	LMIMJJXQUMANPV-MSOLQXFVSA-N	316.445	2.679	70	50	DFIA	
CCCn1ncnc1[C@H](C)NC(=O)c1cccc2ncccc12	218327655	XOPQYVQNDRIHQP-LBPRGKRZSA-N	309.373	2.727	70	50	DFIA	
COc1cc(F)ccc1NC(=O)N1CC[C@H]2[C@H](CCCN2C)C1	159538739	YFYJNVXWPALRDP-DOMZBBRYSA-N	321.396	2.782	70	50	DFIA	
COc1ccccc1-c1nnc(CN2C[C@@H](C)OC(C)(C)C2)o1	159669039	BYZGQOMYMYAHIR-GFCCVEGCSA-N	317.389	2.745	70	50	DFIA	
Cn1cc(NC(=O)N[C@H](C[C@@H]2CCOC2)c2ccccc2)cn1	160363698	IUHKIIMDOAJAII-XJKSGUPXSA-N	314.389	2.710	70	50	DFIA	
O=C(N[C@H]1CCC[C@H]1Cc1ccc(F)cc1)c1cccc(=O)[nH]1	218597830	XXYAENCNWLSQFO-ZFWWWQNUSA-N	314.360	2.655	70	50	DFIA	
COc1cccc(C(=O)N(C)[C@@H]2CCOC(C)(C)C2)c1OC	218599223	MNKSUNVPPJJGNW-GFCCVEGCSA-N	307.390	2.733	70	50	DFIA	
Cc1c(C(=O)NCCNC2CCCCCC2)cnn1C(C)(C)C	159622319	VANKGAXCYKXTBZ-UHFFFAOYSA-N	320.481	2.989	70	50	DFIA	
Cc1c[nH]c(C(=O)N2CCC[C@H](COc3ccccc3C)C2)n1	217015986	QEBFTYJMCXDTEU-HNNXBMFYSA-N	313.401	2.958	70	50	DFIA	
CC(C)c1csc(C(=O)NCC2(Cn3cccn3)CC2)n1	218334719	CWSJQLKQHYKLFJ-UHFFFAOYSA-N	304.419	2.673	70	50	DFIA	
COC(=O)c1ccc(N[C@H]2CCO[C@@H](c3ccccc3)C2)nn1	160673714	PAXRHNRJNLTYEE-DZGCQCFKSA-N	313.357	2.595	70	50	DFIA	
COc1c(Cl)cc(Cl)cc1C(=O)NCc1nccn1C	217967315	JNOVOJBENCVRRU-UHFFFAOYSA-N	314.172	2.666	70	50	DFIA	
O=C(CCSCc1ccccc1)N1CCO[C@H](C2CC2)C1	218584889	IMGXKZFHEFVOFH-INIZCTEOSA-N	305.443	2.947	70	50	DFIA	
COC(=O)c1ccc(N[C@@H]2CCO[C@H](c3ccccc3)C2)nn1	160673317	PAXRHNRJNLTYEE-HIFRSBDPSA-N	313.357	2.595	70	50	DFIA	
O=C(Cc1ccsc1)N1CCC(OCc2ccccn2)CC1	218224396	NFYFQJLJNGARKC-UHFFFAOYSA-N	316.426	2.893	70	50	DFIA	
C[C@@H](Cc1cccnc1)NC(=O)c1ccc(SCCO)cc1	217346015	UOUWTXNXWIINGW-ZDUSSCGKSA-N	316.426	2.527	70	50	DFIA	
CCC[C@@H](C(=O)N[C@H]1CCCN(c2ccccc2)C1)N(C)C	159603771	WXRWHUZHFGYSRP-RDJZCZTQSA-N	303.450	2.502	70	50	DFIA	
O=S(=O)(Cl)c1cccc2cncc(Br)c12	100289398	DETHFQYKUHNJRY-UHFFFAOYSA-N	306.568	2.925	70	50	DFIA	in-vitro
COC(=O)C[C@@H](c1ccccc1)c1cc2c(cc1O)OCO2	218048478	XJUPFQVZRXLSDX-LBPRGKRZSA-N	300.310	2.816	70	50	DFIA	biogenic
Cn1nccc1CCNC(=O)C[C@@H](c1ccccc1)c1ccco1	217118499	IOLKPWPUCSZOOQ-KRWDZBQOSA-N	323.396	2.894	70	50	DFIA	
CS[C@@H](C)CNC(=O)Nc1ccnn1Cc1ccccc1F	160546568	SFOYNATVQMXVQI-NSHDSACASA-N	322.409	2.944	70	50	DFIA	
C[Si](C)(c1ccccc1)[SiH](c1ccccc1)c1ccccc1	169818253	NMJMALRFPRSEBH-UHFFFAOYSA-N	318.568	2.722	70	50	DFIA	
Cc1cc(=O)c(O)c([C@H](CC(N)=O)c2cccc3ccccc23)o1	217851137	JMIIYZDXYUZWJB-OAHLLOKOSA-N	323.348	2.814	70	50	DFIA	biogenic
Cc1cc2c(c(=O)o1)[C@@H](c1ccc(-n3cccn3)cc1)CC(=O)O2	217943763	RUYICHRYOORGJA-CQSZACIVSA-N	322.320	2.575	70	50	DFIA	biogenic
CN(CCC1(O)CCCC1)C(=O)[C@@H]1CCc2ccccc2C1	218188278	QVCQTYZBYKNYQU-QGZVFWFLSA-N	301.430	2.945	70	50	DFIA	
CC(C)c1nccn1[C@@H](C)C(=O)NCc1cc(C(C)(C)C)n[nH]1	218189251	GETHIOLAKZQCPY-LBPRGKRZSA-N	317.437	2.905	70	50	DFIA	
CC[C@@H]1[C@@H](NC(=O)CCc2ccc(C)c(OC)c2)[C@@H]2CCO[C@@H]21	218405491	UAODRGSMJPJQLJ-WTLGNFPFSA-N	317.429	2.866	70	50	DFIA	
COc1ccc(C(=O)c2ccccc2)c(OS(=O)(=O)F)c1	1875375914	UWHOEILKLTXDFE-UHFFFAOYSA-N	310.302	2.519	70	50	DFIA	
Cc1cccc([C@H]2CCCN(C(=O)c3cnc(N)nc3C)C2)c1	217355033	ZNTWUUASSFJZDW-HNNXBMFYSA-N	310.401	2.695	70	50	DFIA	
CC[C@H](C)N(CC)C(=O)Nc1ccc(OS(=O)(=O)F)cc1	1875382631	KAQJAGGWIPUMNN-JTQLQIEISA-N	318.370	2.932	70	50	DFIA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)CCC(=O)c1ccc(F)cc1)C2	217810461	CGFGHZZLTTXXSX-UOIKSKOESA-N	319.376	2.672	70	50	DFIA	
COCC[C@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)CCO1	218195268	VSDOSJGBZLVKOC-HNNXBMFYSA-N	323.820	2.636	70	50	DFIA	
Nc1nc(NCCc2ccccc2Cl)cc(C2CC(N)C2)n1	218204450	SPQZHJJGAKAKIL-UHFFFAOYSA-N	317.824	2.572	70	50	DFIA	
Cc1ccn(CCN2C[C@@H]3CC[C@H](C2)CN3Cc2ccccc2)n1	216968658	FICKSQROBCGRND-UXHICEINSA-N	324.472	2.788	70	50	DFIA	
CCc1ccc(CN(C)C(=O)CN2CCCCCCC2)nc1	218280298	ZCCQIUZQFHSZRS-UHFFFAOYSA-N	303.450	2.869	70	50	DFIA	
O=S(=O)(F)c1nc(-c2ccccc2)n(-c2ccccc2)n1	1857778662	GXFQSESKRPXMPA-UHFFFAOYSA-N	303.318	2.593	70	50	DFIA	
O=S(=O)(F)c1ccc(Br)cc1Br	238854650	ORPMWTBSTWISNV-UHFFFAOYSA-N	317.961	2.870	70	50	DFIA	
Cc1noc(C)c1[C@H](C)CN(CCS(=O)(=O)F)CC(C)C	1875382635	KGWYNPZTJDOMHO-LLVKDONJSA-N	320.430	2.652	70	50	DFIA	
O=C1C[C@@H](c2ccc(O)cc2)c2c(c3ccccc3oc2=O)O1	217759098	HIYSXSOFVXXATD-ZDUSSCGKSA-N	308.289	2.940	70	50	DFIA	biogenic
Cc1cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)cc(=O)[nH]1	217889490	ABMNXVBPHNLMDW-UHFFFAOYSA-N	323.352	2.611	70	50	DFIA	
O=C(Nc1ccc(Br)c(Cl)c1)N1CC[C@H](O)C1	161350823	ROPBMVVPECDFPJ-QMMMGPOBSA-N	319.586	2.701	70	50	DFIA	
Cc1cc2c(c(=O)o1)[C@H](c1ccc(-n3cccn3)cc1)CC(=O)O2	217943704	RUYICHRYOORGJA-AWEZNQCLSA-N	322.320	2.575	70	50	DFIA	biogenic
CC(=O)c1cc(CN2CCN(C)[C@@H](c3ccccc3)C2)n(C)c1	217154654	FCUNHDHESOZWQW-LJQANCHMSA-N	311.429	2.716	70	50	DFIA	
COc1cccc2ccn(CCC(=O)Nc3nncs3)c12	218230874	MRKFEEOVSDWXKJ-UHFFFAOYSA-N	302.359	2.530	70	50	DFIA	
COC(=O)C[C@@H](c1ccc(O)cc1)c1cc2c(cc1O)OCO2	218088043	NNNRPBRVBHUJEP-LBPRGKRZSA-N	316.309	2.522	70	50	DFIA	biogenic
Cc1nc(C2CCN(C(=O)c3cc4sccc4[nH]3)CC2)no1	217794957	RTYNBGVIYBCSGK-UHFFFAOYSA-N	316.386	2.941	70	50	DFIA	
CC1CCN(Cc2ccc(C(=O)N(C)Cc3ncc[nH]3)o2)CC1	217037848	JZPYZLKQJYIKCU-UHFFFAOYSA-N	316.405	2.507	70	50	DFIA	
CCO[C@H]1CN(Cc2cnc(-c3ccccc3C)s2)C[C@@H]1O	218113452	IDMPDNITZCBGML-HOTGVXAUSA-N	318.442	2.700	70	50	DFIA	
CC(C)c1ccc(C(=O)C2CCN(S(=O)(=O)F)CC2)cc1	1875373872	SDIYXFPDGGXYSB-UHFFFAOYSA-N	313.394	2.919	70	50	DFIA	
CO[C@H](C(=O)NCc1ccc2nc(C)[nH]c2c1)c1ccccc1	217885350	FWFHXVZWUVUJHB-KRWDZBQOSA-N	309.369	2.875	70	50	DFIA	
C[C@@H]1CCN(Cc2nc3cc(Br)ccc3[nH]2)C[C@@H]1O	161398213	VFZHFIZACVLOAS-RNCFNFMXSA-N	324.222	2.528	70	50	DFIA	
Cc1cccc(OCC(=O)N2CC[C@@H](n3nc(C)cc3C)C2)c1	218688994	GFUQTKAFVWJDIZ-MRXNPFEDSA-N	313.401	2.661	70	50	DFIA	
O=C(c1ncccc1O)N1CCCC[C@H]1CCc1ccccn1	217164960	IQKUPEADHIVAGX-HNNXBMFYSA-N	311.385	2.810	70	50	DFIA	
O=C(CCCCCl)Nc1ccc(S(=O)(=O)Cl)cc1	328579723	YKWUQUHDCHPGLZ-UHFFFAOYSA-N	310.202	2.962	70	50	DFIA	
Cn1nccc1CCNC(=O)C[C@H](c1ccccc1)c1ccco1	217118482	IOLKPWPUCSZOOQ-QGZVFWFLSA-N	323.396	2.894	70	50	DFIA	
CC[C@@H](NC(=O)CCc1ccc(C)c(OC)c1)C1CC(O)C1	218763333	NXIWJGPGDBNKKQ-UYSNPLJNSA-N	305.418	2.602	70	50	DFIA	
CC(C)(C)c1cnc(S(=O)(=O)C[C@H]2CCCCO2)s1	160327761	GFENXUXQOXFSOO-SNVBAGLBSA-N	303.449	2.783	70	50	DFIA	
O=C(NCC1CCOCC1)c1cc(-n2cccc2)ccc1F	218489681	COXNXAHUHFJFCU-UHFFFAOYSA-N	302.349	2.773	70	50	DFIA	
CC1CCN([C@H](C)C(=O)NCc2ccc3ccccc3n2)CC1	217475076	JSZRIROCUBDJBC-OAHLLOKOSA-N	311.429	2.971	70	50	DFIA	
Cc1sc2ccccc2c1CN1CCN(C)[C@@H](CCO)C1	217592082	CFWOXLYCBKFZKD-AWEZNQCLSA-N	304.459	2.708	70	50	DFIA	
CCNc1nc(C(=O)N2CCN(c3cccs3)CC2)cs1	160378245	HONOEJRKCIDYNH-UHFFFAOYSA-N	322.459	2.599	70	50	DFIA	
O=C(Nc1ccc(OS(=O)(=O)F)cc1)c1cccc(F)c1	1875385656	YEAYWRJLBJQNJU-UHFFFAOYSA-N	313.281	2.671	70	50	DFIA	
CSc1nc(C(=O)N(C)Cc2noc(C3CCC3)n2)cs1	218229561	BTEZWIWHPVVWKT-UHFFFAOYSA-N	324.431	2.788	70	50	DFIA	
CC(C)C[C@@H]1CN(C(=O)c2cnn3ccccc23)CC[C@]1(C)O	217048753	YAJXYZMIJQCCGT-KDOFPFPSSA-N	315.417	2.594	70	50	DFIA	
COc1cc(CCC(=O)N2CCCC[C@H]2c2cccnc2)on1	217955420	RPIZAKLTAOFHMG-HNNXBMFYSA-N	315.373	2.765	70	50	DFIA	biogenic
COc1ccc(C(=O)N2CCC[C@@H]2CN)cc1-c1ccccc1	160144652	ZUTNHDMIEAHGNT-MRXNPFEDSA-N	310.397	2.926	70	50	DFIA	
O=C(N[C@H](CO)c1ccccc1)c1cc(-c2ccsc2)[nH]n1	218410841	YCZGTVPTVLNWEV-OAHLLOKOSA-N	313.382	2.602	70	50	DFIA	
Cc1cc(C(=O)NC[C@H]2COCCO2)sc1-c1ccccc1	217215352	KROURDQKSQGOEV-AWEZNQCLSA-N	317.410	2.869	70	50	DFIA	
CCC[C@@H](C(=O)N[C@@H]1CCCN(c2ccccc2)C1)N(C)C	159603490	WXRWHUZHFGYSRP-WBVHZDCISA-N	303.450	2.502	70	50	DFIA	
C[C@H](c1cccnc1)N(CCS(=O)(=O)F)CC1(C)CC1	1875382540	FVTMJKONJGGZIJ-GFCCVEGCSA-N	300.399	2.544	70	50	DFIA	
O=C(c1ncccc1O)N1CCCC[C@@H]1CCc1ccccn1	217164952	IQKUPEADHIVAGX-OAHLLOKOSA-N	311.385	2.810	70	50	DFIA	
O=c1cc(CN2CCCCCC2)oc(CN2CCCCC2)c1O	218242270	BDSWQXONXFVOFL-UHFFFAOYSA-N	320.433	2.707	70	50	DFIA	
CCCc1cc(CN(C)C(=O)[C@H](O)c2ccc(Cl)cc2)n[nH]1	216928613	CHPJABQGCZWYDF-OAHLLOKOSA-N	321.808	2.708	70	50	DFIA	
O=C1CCC2(CCN(C(=O)CCc3cccc(Cl)c3)CC2)N1	217726357	QWVWQFWFGLRFDJ-UHFFFAOYSA-N	320.820	2.544	70	50	DFIA	
COc1ccnc(C(=O)N2CCCC[C@H]2CCN2CCCC2)c1	218563571	CDWZXRKZUVBOTI-HNNXBMFYSA-N	317.433	2.571	70	50	DFIA	
Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)NC(C)C)n1	218352582	QCSWBBCBAFIGRQ-INIZCTEOSA-N	312.417	2.641	70	50	DFIA	
COc1ccc(CCC(=O)Nc2ccc3nc[nH]c(=O)c3c2)cc1	217666784	LLNHBTASHMUYCS-UHFFFAOYSA-N	323.352	2.503	70	50	DFIA	biogenic
CN(C)[C@@H]1[C@H]2CC[C@@H]1CN(Cc1cnc(-c3ccccc3)nc1)C2	217193092	YAFYAFZKXIQCKX-BWTSREIZSA-N	322.456	2.916	70	50	DFIA	
CN(C)c1ccc(CC(=O)N2CCC3(CCOCC3)CC2)cc1	218263064	MKEDFGNALJQCBT-UHFFFAOYSA-N	316.445	2.714	70	50	DFIA	
CN(CCC1CCOCC1)C(=O)[C@H](O)c1ccccc1Cl	216915780	JZHQPVFMNQNQKN-OAHLLOKOSA-N	311.809	2.649	70	50	DFIA	
COc1ccc(CN(Cc2ccccn2)C[C@@H]2[C@H]3CNC[C@H]32)cc1	216979952	JZIUAVUMXSMCFS-PMOLBWCYSA-N	323.440	2.558	70	50	DFIA	
Cc1cccc(-n2cc(CN3C[C@@H]4CC[C@H](C3)[C@@H]4N(C)C)cn2)c1	217121658	QYJHQBBHCIZNGR-RUYXUALKSA-N	324.472	2.953	70	50	DFIA	
COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)Cl	95698378	DLLDKGCYIBQDQO-UHFFFAOYSA-N	310.758	2.854	70	50	DFIA	
O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H](NCc2ccco2)C1	161215439	FKFGIALNUIQCSV-KBPBESRZSA-N	324.380	2.977	70	50	DFIA	
Cc1cccc(C)c1CN1CCC(CO)(CN2CCCC2)CC1	218242618	ACTJPQKCCPVJNT-UHFFFAOYSA-N	316.489	2.974	70	50	DFIA	
CCn1ncnc1[C@@H](C)NC(=O)CCCc1ccc(OC)cc1	218651083	MFMGNTHCPCGKCU-CYBMUJFWSA-N	316.405	2.507	70	50	DFIA	
O=C(N1C[C@@H]2CC[C@H](C1)[C@@H]2O)C1(c2ccc(Cl)cc2)CCC1	217099100	GPDJHUIVKKGROF-VIKVFOODSA-N	319.832	2.991	70	50	DFIA	
CC(C)c1cc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)[nH]n1	217835884	DXDDIIJUSNVDGC-XJKSGUPXSA-N	304.438	2.527	70	50	DFIA	biogenic
CC(C)C[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)CC[C@]1(C)O	216919564	HMMNIEKMDZODKX-ACJLOTCBSA-N	315.417	2.822	70	50	DFIA	
O=S(=O)(Cl)c1cc(S(=O)(=O)c2ccccc2)cs1	95676592	QTFQOMVQDFBUDL-UHFFFAOYSA-N	322.816	2.508	70	50	DFIA	
COc1cccc(-c2ncc(CNC(=O)[C@@H]3CCCO3)s2)c1	218001599	HUVGWQPVIHPACY-AWEZNQCLSA-N	318.398	2.614	70	50	DFIA	
O=C(CSc1ccncc1)N1CC(c2nc3ccccc3[nH]2)C1	217499693	JVUOVNHYLQTJKP-UHFFFAOYSA-N	324.409	2.676	70	50	DFIA	
Cc1nccn1[C@H](C)C(=O)NCCCCN1CCCCCC1	218559479	YGTHPUKWIRXWIP-OAHLLOKOSA-N	306.454	2.525	70	50	DFIA	
CSc1ccc(CC(=O)N(Cc2cnn(C)c2)C2CC2)cc1	218535022	OHHXVWWXUIBFAH-UHFFFAOYSA-N	315.442	2.876	70	50	DFIA	
O=S(=O)(Cl)c1ccc(-c2cc(C(F)(F)F)[nH]n2)o1	100293694	JKKPWWOZBLIASE-UHFFFAOYSA-N	300.645	2.616	70	50	DFIA	
O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@@H](NCc2ccco2)C1	161215562	FKFGIALNUIQCSV-ZIAGYGMSSA-N	324.380	2.977	70	50	DFIA	
CCc1ccc(C(=O)N2CCC(CN3CCCCC3)CC2)[nH]1	218477509	WHXNMMQFKBFBCO-UHFFFAOYSA-N	303.450	2.915	70	50	DFIA	
CC(C)Oc1cncc(C(=O)NC[C@@H](O)C2CCCCC2)c1	160238680	KGQYDQAEQHIWDG-MRXNPFEDSA-N	306.406	2.540	70	50	DFIA	
COc1ccc(C2(C(=O)NCC[C@H]3CCCCO3)CC2)cc1	217344521	UFNZIMSZFREGJY-MRXNPFEDSA-N	303.402	2.802	70	50	DFIA	
C[C@@H](NC(=O)CCc1cccnc1)c1nncn1C1CCCC1	218422689	BBBIHHDQXBDOJH-CYBMUJFWSA-N	313.405	2.598	70	50	DFIA	
COc1ccc(OS(=O)(=O)F)c(C(=O)c2ccccc2)c1	1875376101	ZZYDYPSAWIXXKG-UHFFFAOYSA-N	310.302	2.519	70	50	DFIA	
O=C(NCc1ccccc1)Nc1cccc(S(=O)(=O)F)c1	100856004	PXUGHFQNDAVDFH-UHFFFAOYSA-N	308.334	2.667	70	50	DFIA	
O=C(O)CCCOc1ccc(S(=O)(=O)Cl)cc1Cl	100611550	UKSQVSZVYCKHGL-UHFFFAOYSA-N	313.158	2.511	70	50	DFIA	in-vitro
Cc1nnc(CCNC(=O)c2c(F)ccc(C)c2Cl)s1	218256194	YIBKYYZQFBUDHY-UHFFFAOYSA-N	313.785	2.920	70	50	DFIA	
Cc1nc(NCCc2ccccc2F)cc(C2CC(O)C2)n1	218357681	FDSXJLXVKRPZBB-UHFFFAOYSA-N	301.365	2.817	70	50	DFIA	
COc1cccc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c1O	160692739	WWAOMGBZWUAQJH-IUODEOHRSA-N	315.369	2.643	70	50	DFIA	
COc1cccc(C(=O)N[C@H](C)C[C@H](O)c2ccccc2)c1O	160692480	WWAOMGBZWUAQJH-DOMZBBRYSA-N	315.369	2.643	70	50	DFIA	
O=C(Nc1ccc(F)cc1)c1cccc(OS(=O)(=O)F)c1	1875374325	KIWKBEMUBQHPAB-UHFFFAOYSA-N	313.281	2.671	70	50	DFIA	
CCN(Cc1ccccn1)[C@H](C)C(=O)N1CCc2ccccc21	161119551	PTUUYSFCRBTTTK-OAHLLOKOSA-N	309.413	2.881	70	50	DFIA	
Cc1csc(SCC(=O)NCCc2ncccc2C)n1	218264371	MEOJDYZOSIVGJK-UHFFFAOYSA-N	307.444	2.606	70	50	DFIA	
Cc1ccc(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)cc1	1875374721	YRYLHKSESVOSKV-UHFFFAOYSA-N	309.318	2.840	70	50	DFIA	
Cc1nccn1CCC(=O)N1CC(Oc2cccc(Cl)c2)C1	217458311	HBUUVJXKVMFQSH-UHFFFAOYSA-N	319.792	2.525	70	50	DFIA	
CO[C@H]1CCC[C@H]1NC1CCC(NC(=O)OC(C)(C)C)CC1	218105766	VHZHLFQUJYJPSL-CVSAEHQPSA-N	312.454	2.979	70	50	DFIA	
COc1ccc(F)cc1C(=O)NCc1cncn1CC(C)C	218220922	MUSQORFZMXAQCK-UHFFFAOYSA-N	305.353	2.617	70	50	DFIA	
O=C(CC1(n2cccc2)CCOCC1)Nc1ccc2[nH]cnc2c1	218259901	LFODLUKVCMZLKE-UHFFFAOYSA-N	324.384	2.899	70	50	DFIA	
CC(C)(C)OC(=O)N1Cc2ccc(OS(=O)(=O)F)cc2C1	1875390039	NEVMDWPNJSOCCY-UHFFFAOYSA-N	317.338	2.530	70	50	DFIA	
O=C(N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1)C1CCC1	218490945	VFJRJMYQYNMIHJ-JFUPDXTOSA-N	310.397	2.963	70	50	DFIA	
O=C(Cc1ccc(S(=O)(=O)F)cc1)Nc1cccc(F)c1	685943908	LBDRYGDBXJUKPL-UHFFFAOYSA-N	311.309	2.665	70	50	DFIA	
COc1cc([C@@H]2CC(=O)Oc3cc4c(cc32)OCO4)ccc1O	217750574	CRDVGZAQEDQODV-JTQLQIEISA-N	314.293	2.571	70	50	DFIA	biogenic
Nc1nc(N[C@H]2CC[C@H](N)C2)cc(Sc2ccc(F)cc2)n1	216700731	MQWRYZUVOIOJKQ-QWRGUYRKSA-N	319.409	2.641	70	50	DFIA	
CSc1ncc(CNC(=O)c2cc3ccccc3o2)n1C	218449414	IHWJLZULLGJDHQ-UHFFFAOYSA-N	301.371	2.818	70	50	DFIA	
C[C@H](c1ccon1)N(C)C(=O)c1ccc(SCCO)cc1	217508367	KGIOIUKSZROIKP-LLVKDONJSA-N	306.387	2.592	70	50	DFIA	
COc1cccc(CCNc2ccccc2S(C)(=O)=O)c1	217481553	MNMVLSNFGSKFEA-UHFFFAOYSA-N	305.399	2.753	70	50	DFIA	
Cn1c(C(=O)N2CCC[C@H]2CCc2ccccc2)cccc1=O	160300338	FBDSLIOPMLVXRR-INIZCTEOSA-N	310.397	2.623	70	50	DFIA	
CSCc1ccc(C(=O)N2CCC[C@H](c3nc(C)n[nH]3)C2)o1	217430323	VQQWGYDBCFXMDP-NSHDSACASA-N	320.418	2.589	70	50	DFIA	
CSc1ccccc1C(=O)N1CCC2(CC1)COC(=O)O2	218363224	HMSGZFCBSPUEKO-UHFFFAOYSA-N	307.371	2.550	70	50	DFIA	
O=C1NC[C@@]2(CCCN(C(=O)CCCc3cccs3)CC2)O1	217924938	VODOWISDRSTPCU-INIZCTEOSA-N	322.430	2.562	70	50	DFIA	
CCN(Cc1ccccn1)[C@@H](C)C(=O)N1CCc2ccccc21	161119425	PTUUYSFCRBTTTK-HNNXBMFYSA-N	309.413	2.881	70	50	DFIA	
Cc1cccc2c1CC[C@@H]2NC(=O)N(C)C[C@H]1CCC[C@@H]1O	160841156	HLFPYMNLZIIBHO-COXVUDFISA-N	302.418	2.785	70	50	DFIA	
COc1cccc(C(=O)Nc2cccc(S(=O)(=O)F)c2)c1	170597706	CVZSGJGOTGQUAA-UHFFFAOYSA-N	309.318	2.606	70	50	DFIA	
O=C(Nc1cccc(CSC2CCCC2)c1)[C@H]1COCCN1	160728188	UMNLUFNYPXSHEZ-MRXNPFEDSA-N	320.458	2.789	70	50	DFIA	
O=C(NCc1ccccc1OC(F)(F)F)[C@H]1CCCCO1	160344637	ZMOYCYZHPHJMHO-GFCCVEGCSA-N	303.280	2.771	70	50	DFIA	
Cn1c(C(=O)NCCc2noc(C3CCC3)n2)cc2ccccc21	217688234	FNZPQGPEQVDNBZ-UHFFFAOYSA-N	324.384	2.801	70	50	DFIA	
COC(=O)c1ccc(N[C@H]2CCO[C@H](c3ccccc3)C2)nn1	160673448	PAXRHNRJNLTYEE-ZFWWWQNUSA-N	313.357	2.595	70	50	DFIA	
O=C(NCCc1c[nH]cn1)c1ccc2[nH]c3c(c2c1)CCCC3	218138013	SULIKGLGGJVPFW-UHFFFAOYSA-N	308.385	2.742	70	50	DFIA	
O=S(=O)(Cl)c1ccc2cc(Br)cnc2c1	261506857	BPYUHQBHDQWAHN-UHFFFAOYSA-N	306.568	2.925	70	50	DFIA	
O=C(CCC(F)(F)F)NCc1csc(-c2cnccn2)n1	218765799	SDZQVOVNBJOFQY-UHFFFAOYSA-N	316.308	2.559	70	50	DFIA	
C[C@@H](c1ccon1)N(C)C(=O)c1ccc(SCCO)cc1	217508298	KGIOIUKSZROIKP-NSHDSACASA-N	306.387	2.592	70	50	DFIA	
CC(C)Cc1ccc(CN2CCn3nc(CO)cc3C2)s1	217081323	WCDFASKFGZCETE-UHFFFAOYSA-N	305.447	2.651	70	50	DFIA	
COc1ccc([C@H]2CCCN2C(=O)[C@H]2CCCCO2)c(OC)c1	160229326	LDBXMBATVYZVNZ-HZPDHXFCSA-N	319.401	2.936	70	50	DFIA	
CN(Cc1nc2cc(Br)ccc2[nH]1)[C@@H]1CCOC1	159545767	PNLODSOIDXPFEM-SNVBAGLBSA-N	310.195	2.546	70	50	DFIA	
CN1CCC2(CCCN(C(=O)c3ccc(F)cc3O)CC2)CC1	218192048	JWRKNDZANCYSEU-UHFFFAOYSA-N	320.408	2.869	70	50	DFIA	
CCC(=O)c1ccc(C(F)(F)F)cc1OS(=O)(=O)F	1875374187	DYQMUGFIOABIIJ-UHFFFAOYSA-N	300.229	2.891	70	50	DFIA	
CCc1cc(C(=O)N[C@@H]2COCC[C@@H]2OCC2CC2)cs1	218245025	QTRAELXZUSPOCV-CABCVRRESA-N	309.431	2.624	70	50	DFIA	
O=C(NCCCSCc1ccccc1)[C@H]1CCC[C@@H](O)C1	218406500	KLZHDUAOIRNAIK-JKSUJKDBSA-N	307.459	2.977	70	50	DFIA	
COC(=O)C[C@H](c1ccc(O)cc1)c1cc2c(cc1O)OCO2	218087948	NNNRPBRVBHUJEP-GFCCVEGCSA-N	316.309	2.522	70	50	DFIA	biogenic
Cc1c(S(=O)(=O)Cl)cnc(Cl)c1Br	669369203	GPJANTVJHIOAKS-UHFFFAOYSA-N	304.980	2.733	70	50	DFIA	
CCOc1ccc(C(=O)NCc2nnc(-c3ccccc3)o2)o1	217368503	JQWMXDAOZKWAMZ-UHFFFAOYSA-N	313.313	2.658	70	50	DFIA	
Cc1ccc(C(=O)N2CCCC[C@@H]2CN2CCCC2)c(O)c1	217560870	NEHMUTTUJSYHRX-OAHLLOKOSA-N	302.418	2.791	70	50	DFIA	
CCn1cc(CNC(=O)[C@@H](Oc2ccccc2C)C(C)C)cn1	217628553	MFVCXGWETHALET-KRWDZBQOSA-N	315.417	2.931	70	50	DFIA	
Cc1nc([C@@H](C)NC(=O)c2ccc(N(C)C)c3ccccc23)n[nH]1	217175154	SCLLPWYFLLEUGV-LLVKDONJSA-N	323.400	2.823	70	50	DFIA	
Cc1cc(C)cc(CN2CCC(c3ccnn3CCO)CC2)c1	160657953	OVRINLHGDYNKJS-UHFFFAOYSA-N	313.445	2.872	70	50	DFIA	
CN(C)c1ccc(CCC(=O)NCc2cc(C3CC3)on2)cc1	218512271	NVYRVUBDSSDRAB-UHFFFAOYSA-N	313.401	2.867	70	50	DFIA	
CC(C)N(CCS(C)(=O)=O)C(=O)Nc1ccc(Cl)cc1	159798586	YLEROXVMDJFZJE-UHFFFAOYSA-N	318.826	2.627	70	50	DFIA	
O=C(COCC(F)(F)C(F)F)N1CCC[C@H]1c1ccccn1	217710566	RGXNTEZPFMSKDU-NSHDSACASA-N	320.286	2.662	70	50	DFIA	
O=C(COc1ccc(Cl)c(Cl)c1)N[C@@H]1C[C@@H]2OCC[C@@H]21	217972444	JQGPIVJQHQTIKP-WQAKAFBOSA-N	316.184	2.666	70	50	DFIA	
CCc1ccc(C(=O)N(C)Cc2cc(-c3ccncc3)no2)[nH]1	218100349	GSFPEBIQOCHIOI-UHFFFAOYSA-N	310.357	2.899	70	50	DFIA	
CC(C)C[C@@H](O)C(=O)NCCCc1nc2cc(Cl)ccc2[nH]1	218550189	KAUZPFYSILACNS-CQSZACIVSA-N	323.824	2.672	70	50	DFIA	
CCCc1noc(CN(C)C(=O)c2ccc(Cl)cc2O)n1	217127571	GDYNYRWIFYRLQA-UHFFFAOYSA-N	309.753	2.653	70	50	DFIA	
CCC(CC)(CN)C(=O)N1CCC(Oc2ccc(F)cc2)CC1	161200351	VMIGBNLZMKOMOB-UHFFFAOYSA-N	322.424	2.961	70	50	DFIA	
Cc1nn(C(C)C)c(C)c1-c1cc(C(=O)NCC2CC2)[nH]n1	218134226	OUDKWWQIMBLMRA-UHFFFAOYSA-N	301.394	2.611	70	50	DFIA	
Cn1cc(NC(=O)N[C@H](C[C@H]2CCOC2)c2ccccc2)cn1	160363949	IUHKIIMDOAJAII-CZUORRHYSA-N	314.389	2.710	70	50	DFIA	
CC(C)c1nccn1[C@H](C)C(=O)NCc1cc(C(C)(C)C)n[nH]1	218189333	GETHIOLAKZQCPY-GFCCVEGCSA-N	317.437	2.905	70	50	DFIA	
Nc1nccc(C2CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)n1	217883876	HXPZLKGGDMVWKY-UHFFFAOYSA-N	321.384	2.560	70	50	DFIA	
Cc1ccc2[nH]c([C@H](C)NC(=O)CCCN3CCCC3)nc2c1	217149161	MAHZXXRISIHPKX-AWEZNQCLSA-N	314.433	2.925	70	50	DFIA	
COc1cc(F)ccc1NC(=O)N1CC[C@H]2[C@@H](CCCN2C)C1	159538620	YFYJNVXWPALRDP-WFASDCNBSA-N	321.396	2.782	70	50	DFIA	
CN(C)[C@@H](C(=O)NCCCc1cccnc1)c1ccc(F)cc1	218708913	KYUQMBLQZOOBOZ-QGZVFWFLSA-N	315.392	2.572	70	50	DFIA	
Cc1ccc(Sc2ccc(CN(C)C[C@@H](O)CO)o2)cc1	217064072	MYXVKJZVNYZRKR-CYBMUJFWSA-N	307.415	2.524	70	50	DFIA	
CC1CCN(C(=O)Nc2ccc(S(=O)(=O)Cl)cc2)CC1	95697876	OIQIVUDKQIKHJR-UHFFFAOYSA-N	316.810	2.878	70	50	DFIA	
Cc1cc(C)nc(CCNC(=O)c2cc3ccccc3cn2)n1	218556058	DQLPFKUAWYSKCR-UHFFFAOYSA-N	306.369	2.614	70	50	DFIA	
Cn1cc(Cl)cc1-c1ncnn1Cc1ccc2c(c1)OCO2	217754412	CGUJHQGAWWGHDF-UHFFFAOYSA-N	316.748	2.714	70	50	DFIA	
C[C@H](NC(=O)CCc1cccnc1)c1nncn1C1CCCC1	218422765	BBBIHHDQXBDOJH-ZDUSSCGKSA-N	313.405	2.598	70	50	DFIA	
Cc1noc(C)c1COc1ccc(S(=O)(=O)Cl)cc1	98050238	WMBLNQMECZMFNG-UHFFFAOYSA-N	301.751	2.798	70	50	DFIA	
COc1ccc([C@H](NC(=O)CC2=CCCC2)[C@H]2C[C@H](O)C2)cn1	218369991	XXNXTKMWFUMIIB-DAYGRLMNSA-N	316.401	2.519	70	50	DFIA	
O=C(O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1	102237044	PHGLYQGVAGLHTN-UHFFFAOYSA-N	320.328	2.867	70	50	DFIA	
CCN(Cc1ccc(Sc2nncn2C)o1)C[C@H]1CCCO1	218633554	LHLMVUUNGHLIMB-GFCCVEGCSA-N	322.434	2.560	70	50	DFIA	
COc1ccc2c(c1)C[C@@H](C(C)C)CN2CCS(=O)(=O)F	883954517	QAEXXSKWINGZMM-CYBMUJFWSA-N	315.410	2.629	70	50	DFIA	
COc1ccc(C(=O)NCCCc2nc3cc(F)ccc3[nH]2)o1	218779488	AJZLRGBPIMSOLX-UHFFFAOYSA-N	317.320	2.666	70	50	DFIA	
CC1(C)C[C@]1(C(=O)N1CCc2n[nH]cc2C1)c1cccs1	217195098	UJMHVKVPSVGXNP-MRXNPFEDSA-N	301.415	2.724	70	50	DFIA	
CC(C)(C)c1nc(CCNC(=O)Cc2cccnc2)cs1	160616844	NVMSYRZACQIYCM-UHFFFAOYSA-N	303.431	2.737	70	50	DFIA	
Cc1cc(C)nc(N[C@H](Cc2ccccc2)C(=O)NC(C)C)n1	218352655	QCSWBBCBAFIGRQ-MRXNPFEDSA-N	312.417	2.641	70	50	DFIA	
Cc1cccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1	218079862	XNXFBRNEEWDOIW-UHFFFAOYSA-N	313.376	2.928	70	50	DFIA	
O=C(NCCCc1nc2ccccc2o1)[C@@H]1Cc2ccccc2O1	218220477	ROJITOWPMVFVJX-KRWDZBQOSA-N	322.364	2.880	70	50	DFIA	
Cc1cccc([C@@H]2CCCN(C(=O)c3cc(C)nc(N)n3)C2)c1	217881694	XMLAWFKSBPYMEA-OAHLLOKOSA-N	310.401	2.695	70	50	DFIA	
Cc1ccsc1[C@H]1C[C@H]1C(=O)Nc1cccc(C(N)=O)c1	160034813	YNLZVIQPXFVGGI-QWHCGFSZSA-N	300.383	2.898	70	50	DFIA	
Cc1cc(C)n(CCCC(=O)N(C)CC[C@H]2CCCCO2)n1	218608060	FQSVRRVTJOZXIR-MRXNPFEDSA-N	307.438	2.698	70	50	DFIA	
CSCc1ccc(C(=O)N2CCC(c3noc(C)n3)CC2)o1	217118569	HWUJLPBNYHCXKV-UHFFFAOYSA-N	321.402	2.854	70	50	DFIA	
O=C(NCc1ccccc1OC(F)(F)F)[C@@H]1CCCCO1	160344530	ZMOYCYZHPHJMHO-LBPRGKRZSA-N	303.280	2.771	70	50	DFIA	
Cc1ccccc1CSCC(=O)NC[C@@H]1CCCCN1C	217207745	YGCANFNSELXXIZ-INIZCTEOSA-N	306.475	2.829	70	50	DFIA	
CCCn1ncnc1[C@@H](C)NC(=O)c1cccc2ncccc12	218327575	XOPQYVQNDRIHQP-GFCCVEGCSA-N	309.373	2.727	70	50	DFIA	
COc1ccc(C(=O)N2CC[C@@H](N3CCCCC3)C2)c(F)c1F	218081544	ZCNXOPOYGBODTM-GFCCVEGCSA-N	324.371	2.674	70	50	DFIA	
Cc1ccc(CN2C[C@@H]3CC[C@H](C2)C(=O)N3CC2CCC2)o1	216962652	VINVTMHBRSKXHN-CVEARBPZSA-N	302.418	2.811	70	50	DFIA	
O=S(=O)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671153	IRFCLLARAUQTNK-UHFFFAOYSA-N	318.544	2.981	70	50	DFIA	
CCCc1cc(=O)oc2c(C)c(OS(=O)(=O)F)ccc12	1875368506	WFUDKDHYCCDTRC-UHFFFAOYSA-N	300.307	2.647	70	50	DFIA	
F[B-](F)(F)COCCOCCOCCOCc1ccccc1	228897961	FVXBCEIRQIDNHB-UHFFFAOYSA-N	321.124	2.640	70	50	DFIA	
O=C(NCc1cc2cc(F)ccc2[nH]1)[C@@H](O)Cc1ccccc1	217211380	VJGFJDOZUOUPFB-KRWDZBQOSA-N	312.344	2.527	70	50	DFIA	
Cc1sc(Br)c([N+](=O)[O-])c1S(=O)(=O)Cl	100640571	SLEAGFZMVSKREG-UHFFFAOYSA-N	320.573	2.655	70	50	DFIA	
Cc1cccc(NC[C@@H]2CCN(Cc3c(C)nn(C)c3C)C2)n1	160915188	KUUHPCBXHZRCTK-INIZCTEOSA-N	313.449	2.674	70	50	DFIA	
O=C(Nc1ccc(OS(=O)(=O)F)cc1)c1cccs1	1875375359	AYCSUYWOEAZLFR-UHFFFAOYSA-N	301.320	2.594	70	50	DFIA	
CC(=O)NC1CCC(NCC2(O)CCC(C(C)(C)C)CC2)CC1	161504040	URSMTWNGGDEWQD-UHFFFAOYSA-N	324.509	2.991	70	50	DFIA	
Cc1ccc(C(=O)N2CCCC[C@H]2CN2CCCC2)c(O)c1	217560957	NEHMUTTUJSYHRX-HNNXBMFYSA-N	302.418	2.791	70	50	DFIA	
Cc1n[nH]c([C@H]2CCCN2C(=O)Cc2c(C)[nH]c3ccccc23)n1	217022133	WAEZLAHYXGDBRS-MRXNPFEDSA-N	323.400	2.809	70	50	DFIA	
COc1ccc([C@H]2CCCN2C(=O)[C@@H]2CCCCO2)c(OC)c1	160229063	LDBXMBATVYZVNZ-CVEARBPZSA-N	319.401	2.936	70	50	DFIA	
COCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12	218053947	QZEIISNTCHDJHW-KRWDZBQOSA-N	322.364	2.838	70	50	DFIA	biogenic
CO[C@@H]1CCC[C@H]1NC1CCC(NC(=O)OC(C)(C)C)CC1	218105687	VHZHLFQUJYJPSL-NEXFUWMNSA-N	312.454	2.979	70	50	DFIA	
CC(=O)N1CC(Nc2cccc(-c3csc(C)n3)c2)=CC1=O	218513377	CCQLIHJXLXHYIE-UHFFFAOYSA-N	313.382	2.803	70	50	DFIA	
Cc1cccc(C)c1OCCNC1CCC2(CC1)OCCO2	161332086	OWPQOORJJYVIPW-UHFFFAOYSA-N	305.418	2.958	70	50	DFIA	
CO[C@@H]1CCC[C@@H]1NC1CCC(NC(=O)OC(C)(C)C)CC1	218105535	VHZHLFQUJYJPSL-PFSRBDOWSA-N	312.454	2.979	70	50	DFIA	
Cn1cc(NC(=O)N[C@@H](C[C@H]2CCOC2)c2ccccc2)cn1	160363838	IUHKIIMDOAJAII-CJNGLKHVSA-N	314.389	2.710	70	50	DFIA	
O=C(Cc1ccsc1)Nc1ccc(OS(=O)(=O)F)cc1	1875384359	GEDBPSXMULBDOI-UHFFFAOYSA-N	315.347	2.522	70	50	DFIA	
Cc1ccc2nccc(C(=O)N3C[C@@H]4CC[C@H](C3)[C@@H]4N(C)C)c2c1	217941730	WNUFGXLGTXZOPF-QWHZDKJVSA-N	323.440	2.955	70	50	DFIA	
Cc1ccccc1CSCC(=O)NC[C@H]1CCCCN1C	217207752	YGCANFNSELXXIZ-MRXNPFEDSA-N	306.475	2.829	70	50	DFIA	
CCOc1ccc(C(=O)NCc2n[nH]c3c2CCCCC3)o1	218273640	WVOWNMVQPFIKMJ-UHFFFAOYSA-N	303.362	2.600	70	50	DFIA	
CCCOc1ccccc1CCCNC(=O)[C@@H]1CC[C@H](N)C1	216803632	LKWAGSLXBNBLDW-CVEARBPZSA-N	304.434	2.652	70	50	DFIA