smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)OC(=O)C[C@@](C)(O)C4)CC[C@@H]1N(C)C	2356699865	LRZDWZOTMHTTRQ-DTKUWSFISA-N	479.529	2.940	10	1	JFCF	
COc1cc(C)cc2c(O)c3c(cc12)C(=O)c1c(ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)c1O)C3=O	2356788986	CSZSTTBZFCCKPA-WLZOSDQVSA-N	464.470	2.915	10	1	JFCF	
CN(C)CCc1c(C(=O)NCc2ccccc2O)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12	13557205	YUOOFMSOEGEJCH-UHFFFAOYSA-N	491.592	2.781	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95782193	FJGZHPFXFFYSRN-HOOSLVGPSA-N	469.582	2.803	10	1	JFCF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(N(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95850168	NBWNUKSNSCWHKW-IMWIBFENSA-N	489.638	2.602	10	1	JFCF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	4202174	PQJCRQHGQNMJDX-PKTZIBPZSA-N	482.581	2.598	10	1	JFCF	
COc1cc(CC[C@H](O)[C@H](Cc2cc[nH]c(=N)c2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O	2356293227	LMHUAZMRTQSLSI-PMACEKPBSA-N	496.560	2.982	10	1	JFCF	
C[C@H]1CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)CCN1	35064988	PZDWRIGTSOVUAF-NSHDSACASA-N	451.961	2.579	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95820655	AULWKOGNKWVKDZ-RRQZXNHTSA-N	483.609	2.732	10	1	JFCF	
CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)CS[C@@H]1c1ccccc1)CCCC2	98083727	KRYCADAWGBPNQJ-LJQANCHMSA-N	451.595	2.917	10	1	JFCF	
COc1cc(N2C[C@@]3(O)CC[C@@H](O)[C@@H](OC)[C@@H]3[C@@](C)(O)[C@@H]2CC=C(C)C)cc(OC)c1OC	199724175	HUQJYKKSNDRLMD-ZQLALXEHSA-N	465.587	2.525	10	3	JFCF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95861898	NFPWWRWEUOWYBE-WOGXIUBCSA-N	498.580	2.865	10	1	JFCF	
CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(N[C@H]3CCOC3)nc2s1	169334443	BQWMHHFWBYWCQI-AWEZNQCLSA-N	458.544	2.509	10	1	JFCF	
CN1C(=O)C[C@@H]2CN[C@]3(c4cccc1c42)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c13	963033158	PYUXBLOKHYPCPE-ZBSNKRKSSA-N	456.454	2.686	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95857201	FJGZHPFXFFYSRN-RHGYRFJNSA-N	469.582	2.803	10	1	JFCF	
N#Cc1cc(N2CCC(C3=C4C(=NC(=O)C[C@]4(O)C(F)(F)F)NN3)CC2)ccc1OC(F)(F)F	210630744	PYXIXCCUZQIHID-GOSISDBHSA-N	489.376	2.657	10	1	JFCF	
COC(=O)[C@H](C)[C@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	2356376905	ZPUIXFMGILFUFN-FSIQMMANSA-N	498.484	2.898	10	1	JFCF	
Oc1ccccc1CNC[C@@H]1O[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O	2356610298	HCHAJYMUNYQIKI-WIRXVTQYSA-N	492.620	2.943	10	1	JFCF	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)C[C@H](C)O1	253691523	UTXTXCVQYWYXAD-RMTWFPBOSA-N	495.528	2.943	10	1	JFCF	
COC(=O)c1ccc(CSC2=NC3=NC(C)=C(C(N)=O)[C@H](c4ccc(N(C)C)cc4)N3N2)cc1	473135472	IHZLEMLWSIUWDG-FQEVSTJZSA-N	478.578	2.819	10	1	JFCF	
CCN(CC)CCN1CCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1	299835522	WXXNBQPJPBCSJI-UHFFFAOYSA-N	480.590	2.947	10	1	JFCF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)N1	587840076	IAMAJIFUZYCMGQ-SGWXMTNESA-N	492.253	2.703	10	1	JFCF	
O=C(Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)c1cc(O)c(O)c(O)c1	73240312	GOAGOOMUMXTQLM-UHFFFAOYSA-N	454.343	2.618	10	1	JFCF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4cc(O)c(O)c(O)c4)Oc4cc(O)ccc41)[C@@H](C2)C3=O	587455284	LOFNKECSCYPAFB-ZFNHMYRTSA-N	462.410	2.863	10	1	JFCF	
Cc1ccc(CN2C(=O)[C@@H]([C@H]3SC(=S)N(CCS(=O)(=O)O)C3=O)c3ccccc32)cc1	101098746	YMSZJGORURCXOE-QZTJIDSGSA-N	476.601	2.742	10	1	JFCF	
O=C(O)[C@H]1CCC(=O)N1Cc1c(Br)c(O)c(O)c(Br)c1Br	200742112	LIIDTINFOSWOIX-RXMQYKEDSA-N	487.926	2.961	10	1	JFCF	
O=C(CCN1CCCC1)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCN4CCCC4)cc3C(=O)[C@H]2C=C1	100838089	GYQKADPLMXHTCG-JTHBVZDNSA-N	490.604	2.778	10	1	JFCF	
O=C(O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12	35065179	UTTRZJFUQNZTLR-AWEZNQCLSA-N	466.928	2.835	10	1	JFCF	
CCC(CC)C(=O)Nc1cc(NC(=O)CNC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O	103253667	BRSKTUDEJLPNHP-UXBLZVDNSA-N	499.520	2.704	10	1	JFCF	
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2cc(F)c(N3CCOCC3)cc2C1	299855086	DAXDNDQBTLSTLY-HSZRJFAPSA-N	467.541	2.965	10	1	JFCF	
Cc1cc2c(cc1F)[C@]1(NCC2)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)c(O)c(O)c21	962094556	TUNHJHFIHZQOFN-LADGPHEKSA-N	453.422	2.754	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95854130	ABTIQNBQOPCZIO-VTJXTGGHSA-N	473.574	2.741	10	1	JFCF	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	169293602	VDMAGFMETDGXLX-HSGJQSDISA-N	451.523	2.533	10	1	JFCF	
O=C(Oc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O)c1cc(O)c(O)c(O)c1	73224027	ROKWLMRWULDTLM-UHFFFAOYSA-N	454.343	2.618	10	1	JFCF	
OC/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O3)[C@@H](CO)O2	95912379	IKMBURJDYFYECV-KRVGCVIGSA-N	494.496	2.850	10	1	JFCF	biogenic,in-vitro
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95821300	VAKWQMKHOINUIK-DGUDUIIESA-N	483.609	2.762	10	1	JFCF	
CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C(=O)[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]23C)CO1	2356642811	VPLHMUJYUWLVNT-LCIWKHKSSA-N	480.554	2.515	10	1	JFCF	
COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OC3CCNCC3)c2)ccc1O	85625563	SAANZVCQYKZGTF-LJQANCHMSA-N	459.539	2.828	10	1	JFCF	biogenic,in-vitro
C[C@H](SCCO)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2SCCO	2356700693	VNCLNAPVNKWICE-CHDZAZGRSA-N	470.565	2.557	10	1	JFCF	
Cc1[nH]n(C(=O)c2ccc(N)cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1	169722573	MDAVFYTUQBFELN-OCEACIFDSA-N	478.494	2.762	10	1	JFCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	2356377505	BNLVODKLELGOBT-ZJSXRUAMSA-N	468.414	2.927	10	1	JFCF	
COc1cc2c3c(c1)O[C@@]1(CC4(CCN(C(C)=O)CC4)Oc4c1ccc(O)c4O)[C@@H](C2)C3=O	587445949	ZJEIGIBSODRTPA-SSOJOUAXSA-N	451.475	2.913	10	1	JFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O	587407933	JVXBTTIDVFTPJR-GMKZXUHWSA-N	451.431	2.755	10	1	JFCF	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccccc1	1413760	YWXDSKQZJXAVFZ-JFARUEAUSA-N	489.597	2.635	10	1	JFCF	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)C[C@@H](C)O1	27526865	UTXTXCVQYWYXAD-YNAVUAKISA-N	495.528	2.943	10	1	JFCF	
COc1ccc(N2CCN(CCNC(=O)[C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)CC2)cc1	618007495	HENFRAKFBUQRPE-KRWDZBQOSA-N	474.964	2.779	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(N(C)C)cc2CC1=O	95755151	AULWKOGNKWVKDZ-WYEJZRMESA-N	483.609	2.732	10	1	JFCF	
Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1	103232553	IVQJGLCSKNJIAD-UHFFFAOYSA-N	475.498	2.862	10	1	JFCF	
O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCc1ccccc1	40380695	ILDCBOFJMLSAFV-QGZVFWFLSA-N	453.545	2.566	10	1	JFCF	
C=CC(=O)N1CCN(c2ccc(OC)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1	1857563282	FWCHGKLDDYQHHT-UHFFFAOYSA-N	456.502	2.578	10	1	JFCF	
CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C(=O)[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@@]23C)CO1	2356642812	VPLHMUJYUWLVNT-UOOJZXETSA-N	480.554	2.515	10	1	JFCF	
CCN1CCN(CCCCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC1	1772608743	BMESGTURJWGZNS-UHFFFAOYSA-N	466.534	2.838	10	1	JFCF	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)OC(=O)C[C@](C)(O)C4)CC[C@@H]1N(C)C	2356699866	LRZDWZOTMHTTRQ-FDMPXZDCSA-N	479.529	2.940	10	1	JFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2C[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1	40424122	DKTDHUGOEJFFSN-PJIJBLCYSA-N	450.443	2.899	10	1	JFCF	biogenic
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@@](C)(O)CC(=O)O)c(O)c2C3=O)CC[C@H]1N(C)C	2356734768	SRYOJNZDZIEUBQ-QIGOKPNQSA-N	497.544	2.812	10	1	JFCF	
CC(=O)O[C@@H]1CO[C@H](n2c(O)c(/N=N/C(=N)S)c3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	36239904	KGSVGKZPVAVPPG-ZXLNZMSCSA-N	478.483	2.619	10	1	JFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)c2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1	587413976	UVPVZSUQNQRBNB-BJKOFHAPSA-N	465.414	2.826	10	1	JFCF	
CN1CCC(N(C)C(=O)[C@H]2CN(S(=O)(=O)c3cccc4nsnc34)c3ccccc32)CC1	49035214	XLFYBBFQPXGDRB-KRWDZBQOSA-N	471.608	2.536	10	1	JFCF	
COc1cccc([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O	169308788	JRTOHKDXBKZGGE-GFTAFNIFSA-N	452.507	2.716	10	1	JFCF	
CCC[C@H](CO)C[C@H](O)C[C@H](CCc1cc(CN2CCCC2=O)c(O)c(OC)c1)OC(C)=O	2356460075	IQGOBSYTKZVUGB-BVSLBCMMSA-N	465.587	2.937	10	1	JFCF	
COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2c(NS(C)(=O)=O)sc3c2CCCC3)cc1	98083733	WKKMBHMMCXATQC-FQEVSTJZSA-N	481.621	2.926	10	1	JFCF	
CCOC(=O)N1CCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1	299834236	RBHBVDLZERXJIL-UHFFFAOYSA-N	453.476	2.761	10	1	JFCF	
CN1C(=O)C[C@@H]2CN[C@@]3(c4cccc1c42)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c13	963033154	PYUXBLOKHYPCPE-SRGMZFCMSA-N	456.454	2.686	10	1	JFCF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](c4cc(O)c(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587455148	JXBHHKXJOSBCCU-LYGVVHPNSA-N	478.409	2.569	10	1	JFCF	
CC(=O)Nc1ccc(O)c([C@@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1	962974816	LNMRQGFVHDSNOR-QVKFZJNVSA-N	468.840	2.990	10	1	JFCF	
Cn1c(C(=O)NN2C(=O)CS[C@H]2c2cc(O)ccc2O)cc(Br)c1Br	95563437	LCZFUUPQXNZWIB-HNNXBMFYSA-N	491.161	2.880	10	1	JFCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1	2356377502	BNLVODKLELGOBT-QPPBQGQZSA-N	468.414	2.927	10	1	JFCF	
Cn1nnnc1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1	166308391	KKDZSYZHRRDKDZ-UHFFFAOYSA-N	454.899	2.957	10	1	JFCF	
CN(C)C[C@@H]1CC[N+]2=C(C1)/C(=C1/C(=O)NC(=O)/C1=C1/C=[N+](C)c3ccccc31)c1ccccc12	103548406	OYDDKWPGAIBVKO-RGAIACQJSA-O	452.558	2.979	10	1	JFCF	in-vitro
COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)O[C@H]3O)CC2	13441406	PQRDWKDEWVPKGS-RUZDIDTESA-N	490.420	2.528	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(N(C)C)cc2C1=O	95755162	FJGZHPFXFFYSRN-NXMSCROESA-N	469.582	2.803	10	1	JFCF	
CN1CCN(c2ccc(CNC(=O)[C@H]3Cc4c(-c5ccc6c(c5)OCO6)ccnc4O3)cc2)CC1	61930540	LRNNSMHSJZSMNN-RUZDIDTESA-N	472.545	2.849	10	3	JFCF	
COc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)Nc3nnc(S)s3)CC2)cc1	13796996	HRTBANZNKKWZHU-IBGZPJMESA-N	498.634	2.917	10	1	JFCF	
O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2C[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1	40421329	DKTDHUGOEJFFSN-BIENJYKASA-N	450.443	2.899	10	1	JFCF	
COC(=O)[C@@H](C)[C@@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	95909523	ZPUIXFMGILFUFN-UDEBOIQFSA-N	498.484	2.898	10	1	JFCF	biogenic,in-vitro
CC(=O)Nc1ccc2c3c(n(CCCN4CCN(C)CC4)c(=O)c2c1)-c1cc2c(cc1C3=O)OCO2	138117146	SQLBVHGPYBBWFK-UHFFFAOYSA-N	488.544	2.538	10	1	JFCF	
COC(=O)C[C@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2	13341345	QNAHIWNQXWCADO-KCSLVJNWSA-N	484.457	2.652	10	1	JFCF	biogenic
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(N(C)C)cc2C1=O	95850202	NFPWWRWEUOWYBE-KCYKTTMJSA-N	498.580	2.865	10	1	JFCF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3c(I)cnc(Cl)c3[nH]2)c1	586949721	YNUVFGAJIAORHY-UHFFFAOYSA-N	464.672	2.960	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95853840	AMJJCKBOWHOXQT-YZZKKUAISA-N	460.619	2.947	10	1	JFCF	
O=C(O)CN(Cc1nc2cccc(F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587196799	XBJMMWTZCAECNB-UHFFFAOYSA-N	475.432	2.975	10	1	JFCF	
CCCCN(CCCC)[P@](=O)(O)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	29471585	BAGLSIWFSDKANW-HRCADAONSA-N	458.456	2.831	10	1	JFCF	
CN[C@@H]1C[C@H](c2c(O)c3c(c4c(O)cc(C)cc24)C(=O)c2cccc(O)c2C3=O)O[C@H](C)[C@@H]1O	2356469054	ZVIQDPQQFMVLGU-LXOUBKNZSA-N	463.486	2.839	10	1	JFCF	
OCC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2	2356597128	VFRNUFCAUUHPDI-YYGZZXRFSA-N	494.496	2.850	10	1	JFCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	2356377504	BNLVODKLELGOBT-XUZZJYLKSA-N	468.414	2.927	10	1	JFCF	
COc1c(C(C)=O)c(O)cc(O)c1-c1c(CO)cc(O)c2c1C(=O)c1cccc(O)c1C2=O	15249254	KUDYATBIEOTCGT-UHFFFAOYSA-N	450.399	2.655	10	1	JFCF	biogenic,in-vitro
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95837454	AULWKOGNKWVKDZ-MPCDZSKCSA-N	483.609	2.732	10	1	JFCF	
Cc1cc([C@@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)c2cc3c(c(O)c2c1)C(=O)c1c(O)ccc(O)c1C3=O	2356524592	LANUVBMMARYPKR-SXCJISHBSA-N	450.443	2.612	10	1	JFCF	
CN(C)CCNc1cc(O)c2c(c1O)C(=O)c1ccccc1[C@@]21N[C@H](C(=O)O)Cc2cccc(F)c21	962923649	ROMFODQOKLVFPH-PPHZAIPVSA-N	491.519	2.646	10	1	JFCF	
CCN(CC)CCCNC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1	1857614400	LGALJJNQEISJCS-OXHGWOFKSA-N	472.538	2.525	10	1	JFCF	
NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1	15936241	AQOPOCQGSPMDTL-FQEVSTJZSA-N	474.521	2.663	10	3	JFCF	
O=C(O)CN(Cc1nc2cncc(Cl)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587196036	NIFXKICACGIHRW-UHFFFAOYSA-N	492.875	2.885	10	1	JFCF	
COc1cccc(-c2cc([C@](O)(C(=O)C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O)nc3c2oc2ccccc23)c1	587366165	LYAVCFGQCPXRAT-VFZIIKJTSA-N	491.496	2.703	10	1	JFCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)N1	587843803	USFINKFYUPWSOM-WODJRTHDSA-N	492.253	2.703	10	1	JFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2C[C@@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1	2356399697	DKTDHUGOEJFFSN-IQUTYRLHSA-N	450.443	2.899	10	1	JFCF	
O=C(O)c1cc(O)c([C@@H]2C=C(O)c3c(O)cccc3N2O)c2c1N(O)[C@@H]1C=CC=C(O)[C@H]1N2O	2356840148	MOBHZWVGYOZBKT-JGRMJRGVSA-N	469.406	2.799	10	1	JFCF	
COc1cc2c(c3c(O)cc(C)cc13)C(=O)c1ccc([C@@H]3C[C@H](O)[C@@H](O)[C@@H](C)O3)c(O)c1C2=O	2356323754	NDLLZHNWFWEGGG-PMDJMAMESA-N	464.470	2.915	10	1	JFCF	
O=C(c1ncccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1)N1CCOCC1	220080562	JPAUWUUEMRGRJW-UHFFFAOYSA-N	457.412	2.975	10	1	JFCF	
CN(C)CCc1c(C(=O)NCc2ccc(N)cc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12	13557190	YVAXKZSHRIZAFJ-UHFFFAOYSA-N	490.608	2.657	10	1	JFCF	
CC(=O)N1CCN(c2ccc(CN3[C@@H](C)COC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1	206885351	LUFNTVBOMKDTDQ-MHECFPHRSA-N	475.586	2.786	10	1	JFCF	
CCOC(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1	13863964	NJPIVERPPKGFJN-QFIPXVFZSA-N	493.589	2.823	10	1	JFCF	
COc1cc2c3c(n(CCCNCC(OC)OC)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	27650732	PEKKBCHVPPPQBM-UHFFFAOYSA-N	496.516	2.557	10	1	JFCF	
O=C(O)[C@@H]1[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc3c2[C@@H]1[C@H](O)[C@H](c1ccc(O)c(O)c1)O3	2356603413	CEOHPXOXPDNILU-VUBDRERZSA-N	468.414	2.627	10	1	JFCF	
CC=C1CN2CC[C@]34c5ccccc5N5[C@@H](C(=O)OC)[C@H]1C[C@H]2[C@]53OC(=O)c1c4ccc(O)c1O	2356809346	AQFWYTNPVDQLGS-AQHFSUIVSA-N	474.513	2.666	10	1	JFCF	
COc1cccc(-n2ncc3c(/N=N/Cc4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)c1	169685280	DQTPHDPRNKPEHN-PBBVDAKRSA-N	494.581	2.948	10	1	JFCF	
CC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)CCC[C@]21C	238738731	VMYVMFJCNVGPSZ-LADGPHEKSA-N	462.495	2.863	10	1	JFCF	
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1C[C@@H]1O[C@@H]3C(=O)O[C@H](c4ccoc4)[C@]4(C)C(=O)C(=O)[C@@H]2[C@]1(C)[C@H]34	2356603155	ZVGIEIABXXPBMC-ZCUTWNGZSA-N	498.528	2.586	10	1	JFCF	
Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)cc(C=O)c1O	1857567946	XNBGGFSHOAYFEA-FMQUCBEESA-N	496.435	2.878	10	1	JFCF	
N#Cc1cc(N2CCC(C3=C4C(=NC(=O)C[C@@]4(O)C(F)(F)F)NN3)CC2)ccc1OC(F)(F)F	210630773	PYXIXCCUZQIHID-SFHVURJKSA-N	489.376	2.657	10	1	JFCF	
COc1cccc(CNc2ccc(S(=O)(=O)Nc3cnccc3N3CCNCC3)cc2)c1O	103266540	WHFBBCJNLYAJMM-UHFFFAOYSA-N	469.567	2.618	10	1	JFCF	
CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4cccnc4)S3(=O)=O)c(F)c2)CC1	1857596802	UPMFIBVKGLMMIF-GAJHUEQPSA-N	460.575	2.945	10	1	JFCF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(N3CCOCC3)cc2)(C(O)O)N1	587774035	LOOKSCIRWFNUPJ-ZSEKCTLFSA-N	451.336	2.513	10	1	JFCF	
O=C1C[C@@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)Oc2c1ccc1c2CCCC1	587532932	RDQVSRRXKKNSJH-DEOSSOPVSA-N	450.399	2.654	10	1	JFCF	
COc1ccc(CCNc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1OC	40976296	DSSOPCADZJORJO-UHFFFAOYSA-N	482.514	2.963	10	1	JFCF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95819322	AULWKOGNKWVKDZ-XHNVNVPESA-N	483.609	2.732	10	1	JFCF	
COc1cc(CC[C@@H](CC(=O)CCc2cc(O)c(O)c(OC)c2)S(=O)(=O)O)ccc1O	13377956	NKOMXBJJCZQNKZ-INIZCTEOSA-N	454.497	2.602	10	1	JFCF	biogenic
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O	70462951	XPOKUGJNRLQEMS-DQHOPXMZSA-N	455.473	2.814	10	1	JFCF	
COc1c(O)cc(C(=O)O[C@H]2Cc3cc(O)cc(O)c3O[C@H]2c2ccc(O)c(O)c2)cc1O	2356567832	BHRUNXQNECFIPT-FPOVZHCZSA-N	456.403	2.831	10	1	JFCF	
CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCOCC2)c(O)c(N2CCOCC2)c1	40565610	UZEDTYIQWUBDES-UHFFFAOYSA-N	493.564	2.655	10	1	JFCF	
COc1ccc(O)c([C@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1	13147417	WVCURKQSINRASS-SMTRIPRVSA-N	452.507	2.716	10	1	JFCF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95849242	NFPWWRWEUOWYBE-UAVUOLJFSA-N	498.580	2.865	10	1	JFCF	
O=C1N=C(N2CCN(CCCS(=O)(=O)O)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1	96174481	IVLOPNLBFHFYMT-PTNGSMBKSA-N	464.396	2.859	10	1	JFCF	
Oc1ccccc1CNC[C@@H]1O[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@H]1O	2356610292	HCHAJYMUNYQIKI-RTVRTQBESA-N	492.620	2.943	10	1	JFCF	
COc1cc2c3c(n(CCCN4CCN(C)CC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	35064642	NRKUWWSKJLFGMB-UHFFFAOYSA-N	491.544	2.596	10	1	JFCF	
CN(C)CCNC(=O)c1cccc2nc3ccc4c(OCCN5CCOCC5)cccc4c3nc12	27768663	HQZUKGPRUDMBEC-UHFFFAOYSA-N	473.577	2.939	10	1	JFCF	
C[C@@H]1CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)CCN1	35064986	PZDWRIGTSOVUAF-LLVKDONJSA-N	451.961	2.579	10	1	JFCF	
Cc1ccc(S(=O)(=O)Oc2ccc(OCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1	96938916	KYLBPQMBXZPHIZ-UHFFFAOYSA-N	482.510	2.926	10	1	JFCF	
CN(C)CCNc1cc2nc(/C=C3\C(=O)Nc4cc(N5CCN(C)CC5)ccc43)nc(O)c2cc1F	1857646310	QFGOBNCGBGXNJE-JXAWBTAJSA-N	491.571	2.693	10	1	JFCF	
CC(=O)N1CCN(c2ccc(CN3C[C@@H](C)OC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1	206885767	KKPFRRKOLHWVLL-HOYKHHGWSA-N	475.586	2.786	10	1	JFCF	
COc1cc2c(cc1O)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc([N+](=O)[O-])ccc12	299851222	BSQVQGWFIGTYRB-UHFFFAOYSA-N	465.462	2.558	10	1	JFCF	
O=C(O)[C@@H]1[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc3c2[C@H]1[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O3	238765311	CEOHPXOXPDNILU-PFDCGNQRSA-N	468.414	2.627	10	1	JFCF	
CC1=C(C(N)=O)[C@@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(C(=O)O)cc3)=NC2=N1	473135276	GYIIBRSDPUPUAZ-LJQANCHMSA-N	464.551	2.730	10	1	JFCF	
COC(=O)[C@H](C)[C@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2	2356376906	ZPUIXFMGILFUFN-JTTMVGKUSA-N	498.484	2.898	10	1	JFCF	
CN1CCN(c2c(C[C@@H]3SC(=S)NC3=O)c(C(F)(F)F)nn2-c2ccccc2)CC1	28822907	GGDXEGMZQANFTA-AWEZNQCLSA-N	455.531	2.702	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95848437	GPPKFMUWSJEKJP-PONJGIIJSA-N	487.601	2.670	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95853658	NFPWWRWEUOWYBE-HOZJOUCCSA-N	498.580	2.865	10	1	JFCF	
CC(C)(C)OC(=O)NCC(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O	43077797	DNLICNRXPVSIFQ-UHFFFAOYSA-N	459.407	2.713	10	1	JFCF	
C=CC(=O)OCc1c([C@@](O)(CC)C(=O)NC(C)C)cc2n(c1=O)Cc1cc3ccccc3nc1-2	31440440	OEVULZUIGJTQPX-SANMLTNESA-N	461.518	2.777	10	1	JFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21	587414662	WUBAXNPDIBAVNT-QPPBQGQZSA-N	465.414	2.669	10	1	JFCF	
COc1cc(O)c(-c2c(CO)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c(O)c1C(C)=O	15249257	XBZFXAYXSQAPPD-UHFFFAOYSA-N	450.399	2.655	10	1	JFCF	biogenic
O=C(O)CC[C@@H](NC(=O)c1ccc(CNc2ccc(/C=C3\SC(=S)NC3=O)cc2)cc1)C(=O)O	40880165	RZYHPJKIICLGJZ-LVSMMTLPSA-N	499.570	2.835	10	1	JFCF	
CC(=O)OCCN(CCOC(C)=O)c1ccc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1	963034155	QOIACTDJICQBBP-RXFWQSSRSA-N	465.550	2.762	10	1	JFCF	
COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(OC)c1O	14436177	QAXISZJBSORHRN-NFBKMPQASA-N	486.429	2.839	10	1	JFCF	biogenic
CC1=C(C(N)=O)[C@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(C(=O)O)cc3)=NC2=N1	473135275	GYIIBRSDPUPUAZ-IBGZPJMESA-N	464.551	2.730	10	1	JFCF	
O=C(NC1CCN(C(=O)c2ccc(O)c(O)c2)CC1)c1cc(Br)c(Br)[nH]1	1772590444	IZOMKVXZTLDOIB-UHFFFAOYSA-N	487.148	2.986	10	1	JFCF	
COc1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1	587196637	UJMSYIDKMZKSSW-UHFFFAOYSA-N	487.468	2.845	10	1	JFCF	
O=C(O)[C@@H]1[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc3c2[C@@H]1[C@H](O)[C@@H](c1ccc(O)c(O)c1)O3	2356603414	CEOHPXOXPDNILU-XZCBWCRCSA-N	468.414	2.627	10	1	JFCF	
CC(=O)N[C@@H]1C[C@H](c2c(O)c3c(c4c(O)cc(C)cc24)C(=O)c2cccc(O)c2C3=O)O[C@@H](C)[C@H]1O	2356665338	CIRRCIZRHRGWRI-NIAOZKCWSA-N	491.496	2.756	10	1	JFCF	
C[C@@H]1O[C@H](O[C@](C)(CC(=O)O)Cc2ccc3c(c2O)C(=O)c2cccc(O)c2C3=O)CC[C@H]1N	2356721836	PPOMLWFLRKCABK-FUJFFIKUSA-N	469.490	2.518	10	1	JFCF	
COc1ccc2c(c1OC)[C@@](C)(c1cc(S(N)(=O)=O)ccc1O)N(C(=O)c1ccccc1N)CC2	963142654	QTXQZQNUVHXNLA-RUZDIDTESA-N	497.573	2.601	10	1	JFCF	
C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1	27200231	OWYUAWZVZOVGHB-AWEZNQCLSA-N	492.502	2.825	10	1	JFCF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCc2ccc(N3CCOCC3)cc2)nc1	1772593574	RWBUUEJYKNKRFD-UHFFFAOYSA-N	456.572	2.681	10	1	JFCF	
NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	26844787	XCOGHDFCFAAFKO-UHFFFAOYSA-N	494.533	2.856	10	1	JFCF	
CN(C)c1ccc(CN2CCC[C@H]2c2nc(C3=C[C](N4CCC(C(N)=O)CC4)NC=C3)no2)cc1	2356855621	DPSHNVAZIQVAOV-QFIPXVFZSA-N	476.605	2.660	10	1	JFCF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc(N)cc2)CC1	45498671	AGHJTSUKNAUSLC-BJKOFHAPSA-N	454.615	2.883	10	1	JFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(O)cc3c(c2O1)C[C@H](O)[C@H](c1ccc(O)c(O)c1)O3	13396966	AKZBEMDOKOHIFM-BTPUUTEISA-N	452.415	2.693	10	1	JFCF	biogenic
CN(C)C[C@@H]1CC[N+]2=C(C1)/C(=C1/C(=O)NC(=O)/C1=C1\C=[N+](C)c3ccccc31)c1ccccc12	103548401	OYDDKWPGAIBVKO-JQQWWDHGSA-O	452.558	2.979	10	1	JFCF	in-vitro
COc1cc2c3c(c1)O[C@H](c1cc(CN4CCOCC4)c(O)c(CN4CCOCC4)c1)[C@@H](C2)C3=O	587441719	GWVXTZSEIBGBOO-WXVAWEFUSA-N	480.561	2.554	10	1	JFCF	
CC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@@H]1C(C)(C)CCC[C@]21C	2356613708	VMYVMFJCNVGPSZ-ISKFKSNPSA-N	462.495	2.863	10	1	JFCF	
CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21	962932985	GUXCJDOXKQMNOG-BVAGGSTKSA-N	460.486	2.597	10	1	JFCF	
Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1	103232547	DDCPJAIQOLZJQA-UHFFFAOYSA-N	475.498	2.862	10	1	JFCF	
COC(=O)/C=C\[C@]12COC(C)(C)[C@@H]1C[C@@H]1O[C@H]3C(=O)O[C@H](c4ccoc4)[C@]4(C)C(=O)C(=O)[C@@H]2[C@]1(C)[C@@H]34	238767626	ZVGIEIABXXPBMC-MEEFFLGKSA-N	498.528	2.586	10	1	JFCF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H](c4cc(O)c(O)c(O)c4)Oc4cc(O)ccc41)[C@@H](C2)C3=O	587455282	LOFNKECSCYPAFB-LMDNVDAOSA-N	462.410	2.863	10	1	JFCF	
C[N+](C)(C)CCC(=O)Nc1cccc2c1C(=O)c1cccc(NC(=O)CC[N+](C)(C)C)c1C2=O	13556238	OEOGTNYPNGSQHS-UHFFFAOYSA-P	466.582	2.532	10	1	JFCF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587447902	ACNCLFWJUTVECH-UKYZCYKDSA-N	462.410	2.863	10	1	JFCF	
O=C1c2c(O)c(O)cc(S(=O)(=O)NCc3ccccn3)c2CN1Cc1ccc(F)c(Cl)c1	95558178	WILNQKRIGGLCDD-UHFFFAOYSA-N	477.901	2.920	10	1	JFCF	
Cc1oc2c(c1C(=O)Oc1cccc(-c3cn(CCC(=O)O)nn3)c1)C(=O)c1ncccc1C2=O	1857628864	OKDKTUSDLRISGU-UHFFFAOYSA-N	472.413	2.711	10	1	JFCF	
Cc1cc(O)c(O)cc1[C@@H]1Oc2cc(O)cc(O)c2C[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1	2356360035	XOSAPOOCZYNEPP-UNMCSNQZSA-N	456.403	2.836	10	1	JFCF	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)C[C@@H](C)O1	169373426	UTXTXCVQYWYXAD-YIYTVJKZSA-N	495.528	2.943	10	1	JFCF	
Cn1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1=O	963066071	GILDVUDTSCAHQL-YDHSSHFGSA-N	467.522	2.953	10	1	JFCF	
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1[C@H]1C[C@@]3(C)[C@@H]2C(=O)C(=O)[C@]2(C)[C@H](c4ccoc4)OC(=O)[C@@H](O1)[C@@H]23	2356538204	VJWOOQKGMNZSNI-UWGWXVPVSA-N	498.528	2.586	10	1	JFCF	
COCC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1	147266252	YZDCODNANOXZDZ-UHFFFAOYSA-N	473.639	2.970	10	1	JFCF	
O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC(CO)CC1	40766780	YELPJGQNALENCX-UHFFFAOYSA-N	466.972	2.990	10	1	JFCF	
C=c1c(-c2c(O)c3cc(O)c(O)c(=C(C)C)c3c(O)c2=C)c(O)c2cc(O)c(O)c(=C(C)C)c2c1O	169724228	GGYQHFGLPBFNRN-UHFFFAOYSA-N	490.508	2.506	10	1	JFCF	
CCOC(=O)C(=O)C[C@@]1(c2ccccc2O)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962692443	DYPRUBVWRHSFKM-KKSFZXQISA-N	469.387	2.915	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95848610	AMJJCKBOWHOXQT-IXFSTUDKSA-N	460.619	2.947	10	1	JFCF	
COc1ccc(O)c([C@H]2N[C@@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1	13147416	WVCURKQSINRASS-UWHHFBIGSA-N	452.507	2.716	10	1	JFCF	
COc1ccc(O)c([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c1	19848598	WVCURKQSINRASS-UGCAPWQASA-N	452.507	2.716	10	1	JFCF	
CC(=O)N1CCN(c2ccc(CN3[C@H](C)COC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1	206885636	LUFNTVBOMKDTDQ-HOYKHHGWSA-N	475.586	2.786	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95853695	ABTIQNBQOPCZIO-PZPWOCDFSA-N	473.574	2.741	10	1	JFCF	
COC(=O)C[C@@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2	13341339	QNAHIWNQXWCADO-MLORMASFSA-N	484.457	2.652	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95853647	AMJJCKBOWHOXQT-PMAPCBKXSA-N	460.619	2.947	10	1	JFCF	
C[C@@H]1O[C@H](O[C@@](C)(CC(=O)O)Cc2ccc3c(c2O)C(=O)c2cccc(O)c2C3=O)CC[C@H]1N	2356721837	PPOMLWFLRKCABK-LAQRMKBOSA-N	469.490	2.518	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(N(C)C)cc2CC1=O	95836580	AULWKOGNKWVKDZ-HHJKRLRDSA-N	483.609	2.732	10	1	JFCF	
C[C@H]1CN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)C[C@@H](C)O1	113089187	JURNBSINQXGTKX-NXMSCROESA-N	478.572	2.746	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95854125	ABTIQNBQOPCZIO-GXZWQRSESA-N	473.574	2.741	10	1	JFCF	
Nc1c(S(=O)(=O)O)cc(Nc2cc(F)ccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O	45388014	VXOKFGIBXXFYOE-UHFFFAOYSA-N	456.407	2.872	10	1	JFCF	
O=C1NC(=O)C(=Cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)C(=O)N1	95578685	DXWQAQLPZMQPST-UHFFFAOYSA-N	460.412	2.898	10	1	JFCF	
Cn1c(=O)nc(O)c2c1nc(N=Nc1c(O)[nH]c3ccccc13)n2C[C@@H](O)COc1ccccc1	617980745	JCLWHVSSSWUYLO-CYBMUJFWSA-N	475.465	2.878	10	1	JFCF	
Nc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)c(=O)n4n3CC3(C4)OCCO3)n2)cc1	28359378	VXQPPYQNKSVBRA-UHFFFAOYSA-N	474.496	2.864	10	1	JFCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	34264942	BNLVODKLELGOBT-WEDYXYFPSA-N	468.414	2.927	10	1	JFCF	
CCCc1nn(C)c2c(=O)nc(-c3cc(N4CCC(CC(=O)NO)CC4)ccc3OCC)[nH]c12	224511721	MNXOYOBTYVVLNG-UHFFFAOYSA-N	468.558	2.787	10	1	JFCF	
N=C1NC2=NCCCCNC(=O)c3cccc4c(c5ccccc5nc34)NCCCCN=C(N1)N2	1857601180	AQPSNMAOHXNBMV-UHFFFAOYSA-N	471.569	2.533	10	1	JFCF	
CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@@H](CO)C(=O)O)c2nccc(CC)c12	28639733	BDOTVFFVGWPCFN-SFHVURJKSA-N	490.601	2.946	10	1	JFCF	
O=C(O)CN(Cc1nc2ccc(F)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587195710	IHLIBYFZLVHDBX-UHFFFAOYSA-N	475.432	2.975	10	1	JFCF	
COc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4NCCC5)ccc3F)CC2)cc1	149102367	AESUYQAOPIHYRM-UHFFFAOYSA-N	477.540	2.829	10	1	JFCF	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(O)c(O)c(O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	299823101	DHSUIEUPKVGDIZ-DDYRAIOVSA-N	486.933	2.569	10	1	JFCF	
CC[C@@](O)(C(=O)NC(C)C)c1cc2n(c(=O)c1Cn1ccnc1)Cc1cc3ccccc3nc1-2	169336367	UNBHWVUSHOKTRT-SANMLTNESA-N	457.534	2.792	10	1	JFCF	
CN(C)CCCNc1ccc2c(O)nc(/C=C3\C(=O)Nc4cc(N5CCN(C)CC5)ccc43)nc2c1	1857753404	WZSFYOPGDMFSCH-XLNRJJMWSA-N	487.608	2.944	10	1	JFCF	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2c(O)cc4c(c2C3=O)C(=O)C[C@@](C)(O)C4)CC[C@@H]1N(C)C	2356379456	VIDCXRXOWFCBBI-KQJINAPKSA-N	479.529	2.923	10	1	JFCF	
COc1cc(C)cc2c(O)c3c(cc12)C(=O)c1c(ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H](C)O2)c1O)C3=O	2356788985	CSZSTTBZFCCKPA-SBAMYTMHSA-N	464.470	2.915	10	1	JFCF	
CC1=NN(C(=O)c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1	49757505	VPHQWEXBHGIBGV-PZPYUUCDSA-N	463.479	2.788	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95663957	NFPWWRWEUOWYBE-OBWXTZQISA-N	498.580	2.865	10	1	JFCF	
COC(=O)[C@]1(Cc2ccc(O)c(CCC(C)(C)O)c2)OC(=O)C(OC)=C1c1ccc(O)c(O)c1	2356717293	NSDJHLLIAIWRTP-RUZDIDTESA-N	472.490	2.576	10	1	JFCF	
N[C@H]1CCN(C(=O)c2c(C(F)(F)F)oc3c(O)c4c(c(O)c23)C(=O)c2ccccc2C4=O)C1	1857641202	BIBTUTRTTNSQNB-QMMMGPOBSA-N	460.364	2.811	10	1	JFCF	
COc1cc2c3c(n(CCN(C)C)c(=O)c2cc1OC)-c1ccc(OCCN(C)C)cc1C3=O	45497592	UMPNEILIWMPHIU-UHFFFAOYSA-N	465.550	2.732	10	1	JFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(O)cc3c(c2O1)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O3	14926823	AKZBEMDOKOHIFM-MSVHQQNVSA-N	452.415	2.693	10	1	JFCF	biogenic
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95820015	VAKWQMKHOINUIK-LZJCXSABSA-N	483.609	2.762	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95850778	FJGZHPFXFFYSRN-GGUMNFRJSA-N	469.582	2.803	10	1	JFCF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccc(Cl)cc3)(c3cc(F)ccc3O)N2C(=O)[C@@H]2CCCN12	963215550	BBFGYJGHPAZABE-AXHZCLLHSA-N	466.900	2.958	10	1	JFCF	
CC(=O)N[C@@H](CC(C)C)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O	43067935	ALSFDKWGHNLCFB-AWEZNQCLSA-N	457.435	2.739	10	1	JFCF	
COc1cc(C2=NN(C(=O)COC(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)ccc1O	58609111	GVLHXZZHQUJIHR-QGZVFWFLSA-N	458.467	2.667	10	1	JFCF	
CC(C)CN(Cc1ccc(N2CCN(CS(C)(=O)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1	299830638	XKXWQBJMLRIFKD-UHFFFAOYSA-N	493.695	2.799	10	1	JFCF	
Nc1ccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1	4201970	ZSGJTADBKGWFFT-VWNXMTODSA-N	459.550	2.608	10	1	JFCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c21	586941369	JYAQWLBZCPNQQS-UHFFFAOYSA-N	475.482	2.588	10	1	JFCF	
CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21	962932986	GUXCJDOXKQMNOG-JYFHCDHNSA-N	460.486	2.597	10	1	JFCF	
COc1cc(CCC(=O)C[C@@H](O)CCc2cc(O)c(O)c(OC3CCNCC3)c2)ccc1O	2356363972	SAANZVCQYKZGTF-IBGZPJMESA-N	459.539	2.828	10	1	JFCF	
O=C(/C=C/c1ccc(O)c(O)c1)OCOC(=O)CCC(=O)OC/C=C\c1ccc(O)c(O)c1	238778825	JAGZUACLOKBONJ-GUSUVPGTSA-N	458.419	2.603	10	1	JFCF	
CCCCN(CCCC)[P@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	29471592	BAGLSIWFSDKANW-ARFHVFGLSA-N	458.456	2.831	10	1	JFCF	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)OC(=O)C[C@](C)(O)C4)CC[C@H]1N(C)C	2356699868	LRZDWZOTMHTTRQ-QIGOKPNQSA-N	479.529	2.940	10	1	JFCF	
COc1cc(/C=C/c2cc(=[N+]3CCN(C)CC3)c3ccccc3n2C)ccc1N1CCN(C)CC1	1772615869	ZFUFASXRXFBKDR-UHFFFAOYSA-N	472.657	2.827	10	1	JFCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1	2356377503	BNLVODKLELGOBT-URXFXBBRSA-N	468.414	2.927	10	1	JFCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)N1	587843797	USFINKFYUPWSOM-QFWYVNQISA-N	492.253	2.703	10	1	JFCF	
NS(=O)(=O)c1ccc(N=Nc2c(O)[nH]c3ccc(C(=O)NCCCn4ccnc4)cc23)cc1	618008605	IONNIVUSNDKSMT-UHFFFAOYSA-N	467.511	2.953	10	1	JFCF	
OCC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2	2356597127	VFRNUFCAUUHPDI-JVYGEBFASA-N	494.496	2.850	10	1	JFCF	
CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(OC)nc3)cc21	43077462	USFVOQOJWOHVLK-UHFFFAOYSA-N	467.570	2.638	10	1	JFCF	
Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)c3nc12	5543442	IVJHUNMZFWXMGG-UHFFFAOYSA-O	462.534	2.927	10	1	JFCF	
COC(=O)C[C@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2	13341341	QNAHIWNQXWCADO-KTICBNGHSA-N	484.457	2.652	10	1	JFCF	biogenic
OC/C=C/c1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2	13312752	VFRNUFCAUUHPDI-HMBNVNLOSA-N	494.496	2.850	10	1	JFCF	biogenic,in-vitro
COc1cc(C)cc2c(O)c3c(cc12)C(=O)c1c(ccc([C@@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)c1O)C3=O	2356788984	CSZSTTBZFCCKPA-NUNYHKHPSA-N	464.470	2.915	10	1	JFCF	
CC(C)(C)c1cccc2nc([C@]3(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)C3)[nH]c12	587949337	SFFGZVNPWOFBLT-CTSPXFLBSA-N	482.533	2.600	10	1	JFCF	
CC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)[C@H](O)[C@H]1C(C)(C)CCC[C@@]21C	2356461708	QVKYOXKEMIZOQC-FIXSFTCYSA-N	464.511	2.654	10	1	JFCF	
CCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1	28891758	IOSLXICJNAAKOP-UHFFFAOYSA-N	473.541	2.537	10	1	JFCF	
O=C(Oc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1)c1cc(O)c(O)c(O)c1	95586273	MOYBLSYDPVFHFH-UHFFFAOYSA-N	454.343	2.618	10	1	JFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)c2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1	587413985	UVPVZSUQNQRBNB-ZEQRLZLVSA-N	465.414	2.826	10	1	JFCF	
[N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)N2CCOCC2)COC(c2ccc(OCCCO)cc2)=N1	36375506	FERNJMACHWSVFG-RUZDIDTESA-N	479.537	2.875	10	1	JFCF	
COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)C[C@H]4CCCO4)c([N+](=O)[O-])c3)CC2)cc1	20663604	FXZZUOKSTNIBOH-HXUWFJFHSA-N	489.550	2.519	10	1	JFCF	
CN(C)CCCNC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O	72118042	MRSONMFZCXWRLB-UHFFFAOYSA-N	455.312	2.554	10	1	JFCF	
COc1ccc([C@H]2SCC(=O)N2NC(=O)c2c(NS(C)(=O)=O)sc3c2CCCC3)cc1	98083732	WKKMBHMMCXATQC-HXUWFJFHSA-N	481.621	2.926	10	1	JFCF	
CCc1cc2c(cc1N1CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC1)OCO2	1857563097	DGZKLXNLBCVGGK-HXUWFJFHSA-N	464.566	2.762	10	1	JFCF	
O=C1C[C@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)Oc2c1ccc1c2CCCC1	587532935	RDQVSRRXKKNSJH-XMMPIXPASA-N	450.399	2.654	10	1	JFCF	
NS(=O)(=O)c1ccc(CCNCc2cc(Br)cc(Br)c2O)cc1	299861169	KRMXVIYRZHGNAJ-UHFFFAOYSA-N	464.179	2.897	10	1	JFCF	
C[C@@H]1O[C@H](O[C@@](C)(CC(=O)O)Cc2ccc3c(c2O)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1N	2356721835	PPOMLWFLRKCABK-FDKCRAFOSA-N	469.490	2.518	10	1	JFCF	
CC(C)(C)c1ccc2nc([C@]3(O)C[C@@H](O)[C@@H](OC(=O)/C=C\c4ccc(O)c(O)c4)[C@H](O)C3)[nH]c2c1	587949334	SBKWMNRVAZSYAI-PYBYWWLSSA-N	482.533	2.600	10	1	JFCF	
CC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@@H]1C(C)(C)CCC[C@@]21C	2356613710	VMYVMFJCNVGPSZ-VWNXMTODSA-N	462.495	2.863	10	1	JFCF	
COc1cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)ccc1O	14436171	ZQUCIEABYDEGHK-RBBKRZOGSA-N	456.403	2.831	10	1	JFCF	biogenic
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95822587	NUQLUNTVVQHOLK-AXHZCLLHSA-N	474.646	2.876	10	1	JFCF	
CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(N)=O)cccc12	29472801	PTULYLGPGUQFIN-UHFFFAOYSA-N	492.561	2.760	10	1	JFCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(O)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	72121311	XUSBNSIPRCRTGA-BFHYXJOUSA-N	456.783	2.694	10	1	JFCF	
CC(C)N1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)CC1	113088599	LOFCCUKGBPHVSS-RUZDIDTESA-N	491.615	2.663	10	1	JFCF	
Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cc(O)c(CN3CCOCC3)cc2C1=O	13588624	FPTLNIKQDHBHON-UHFFFAOYSA-N	466.538	2.602	10	1	JFCF	
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(N)=O)cccc12	29346037	HJPHVYDSLSTSRB-UHFFFAOYSA-N	493.545	2.727	10	1	JFCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)(O)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	96888412	CQYDWMDAYOXGHU-BFHYXJOUSA-N	457.767	2.661	10	1	JFCF	
CCCC(=O)c1c(OS(=O)(=O)O)cc(OC)c2c1C(=O)c1cc(OC)cc(OC)c1C2=O	238739994	YVCBBEZERCVCHT-UHFFFAOYSA-N	464.448	2.652	10	1	JFCF	
O=C(CCN1CCCC1)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCN4CCCC4)cc3C(=O)[C@@H]2C=C1	100838080	GYQKADPLMXHTCG-GGAORHGYSA-N	490.604	2.778	10	1	JFCF	
CCN(CC)c1ccc(-c2cn3c(=O)c4ncn([C@H]5C[C@H](N=[N+]=[N-])[C@@H](CO)O5)c4nc3[nH]2)cc1	101876560	PCDGMXHZTUTYPU-CGTJXYLNSA-N	463.502	2.844	10	1	JFCF	
O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1	35064893	SPMKQIKDPCGGCB-UHFFFAOYSA-N	483.369	2.727	10	1	JFCF	
C[C@]1(COc2ccc(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1	653799994	XEQBXPVGRFKIBH-HSZRJFAPSA-N	499.549	2.532	10	1	JFCF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(N(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95861946	NBWNUKSNSCWHKW-IECBHUPTSA-N	489.638	2.602	10	1	JFCF	
O=C(Cn1cc(COc2cc(O)c3c(=O)c4cc(O)ccc4oc3c2)nn1)Nc1ccc(O)c(O)c1	1857573139	RANZATYIYVVAFX-UHFFFAOYSA-N	490.428	2.578	10	1	JFCF	
Cc1ccc(OS(=O)(=O)N2CCN(Cc3cc([N+](=O)[O-])c4cccnc4c3O)CC2)cc1	1857601983	CSYSTMCXTYOJQZ-UHFFFAOYSA-N	458.496	2.598	10	1	JFCF	
COc1ccc2c(c1OC)[C@](C)(c1cc(S(N)(=O)=O)ccc1O)N(C(=O)c1ccccc1N)CC2	963142656	QTXQZQNUVHXNLA-VWLOTQADSA-N	497.573	2.601	10	1	JFCF	
Cn1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1=O	963066069	GILDVUDTSCAHQL-SFYKDHMMSA-N	467.522	2.953	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95566732	VAKWQMKHOINUIK-UDCNLSRBSA-N	483.609	2.762	10	1	JFCF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(N3CCOCC3)cc2)(C(O)O)N1	587775754	UQCNGGDLLPDNFI-YEJXKQKISA-N	451.336	2.513	10	1	JFCF	
COc1ccc(N2CCN(CCNC(=O)[C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)CC2)cc1	618007496	HENFRAKFBUQRPE-QGZVFWFLSA-N	474.964	2.779	10	1	JFCF	
COc1cc(CC[C@H](O)[C@H](CC2=C[C](N)NC=C2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O	2356831699	XAIDTDNALQSSDJ-PMACEKPBSA-N	497.568	2.814	10	1	JFCF	
CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)nnc12	8589641	AASJRKADMPJLEW-UHFFFAOYSA-N	480.594	2.806	10	1	JFCF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95861711	AMJJCKBOWHOXQT-BSRJHKFKSA-N	460.619	2.947	10	1	JFCF	
OC/C=C/c1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O3)[C@H](CO)O2	238782016	IKMBURJDYFYECV-DICGDYNJSA-N	494.496	2.850	10	1	JFCF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(N(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95852773	NBWNUKSNSCWHKW-XLNZFTOWSA-N	489.638	2.602	10	1	JFCF	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2c(O)c(/N=N/C(=N)S)c3ccccc32)[C@@H]1OC(C)=O	299845854	KGSVGKZPVAVPPG-CYQFVRILSA-N	478.483	2.619	10	1	JFCF	
O=C1c2ccccc2C(=O)c2c1nnn2CCCCCCn1nnc2c1C(=O)c1ccccc1C2=O	1772619826	GRFAFYRXNFGUCJ-UHFFFAOYSA-N	480.484	2.681	10	1	JFCF	
COc1cc2c(cc1OC)-c1c(c3cc(OC)c(OC)cc3c(=O)n1CCCNCCCO)C2=O	27193341	SQBBIWWZRHLWSI-UHFFFAOYSA-N	482.533	2.609	10	1	JFCF	
CN(C)c1ccc(Cn2c(=O)n(Cc3ccc(C(=O)NCC4COC4)cc3)c(=O)c3ccccc32)cc1	96020125	ZFAHWNHREYZLOI-UHFFFAOYSA-N	498.583	2.702	10	3	JFCF	
CN(C)C[C@@H]1CC[N+]2=C(C1)/C(=C1\C(=O)NC(=O)\C1=C1/C=[N+](C)c3ccccc31)c1ccccc12	103548408	OYDDKWPGAIBVKO-YCZDPFLHSA-O	452.558	2.979	10	1	JFCF	in-vitro
Cc1cc(O)c(O)cc1[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1	2356360034	XOSAPOOCZYNEPP-RBBKRZOGSA-N	456.403	2.836	10	1	JFCF	
COc1ccc(O)c([C@H]2N[C@@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1	169298821	WVCURKQSINRASS-FBROZUCGSA-N	452.507	2.716	10	1	JFCF	
O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCc1ccccc1	40380694	ILDCBOFJMLSAFV-KRWDZBQOSA-N	453.545	2.566	10	1	JFCF	
CCOC(=O)C(=O)C[C@@]1(c2ccccc2O)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962692439	DYPRUBVWRHSFKM-IERDGZPVSA-N	469.387	2.915	10	1	JFCF	
COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2)cc1	3014854	RWWCJONYWYADSM-ZJYDQZTPSA-N	457.530	2.969	10	1	JFCF	
CCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1	13863954	ACMSOKWYNMZLCO-NRFANRHFSA-N	464.570	2.918	10	1	JFCF	
Nc1ccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1	4201968	ZSGJTADBKGWFFT-ISKFKSNPSA-N	459.550	2.608	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(N(C)C)cc2C1=O	95853709	MBHGKJGFOSPGKL-UZEJHQAJSA-N	469.582	2.833	10	1	JFCF	
COc1ccc(N2CCN(C(=O)[C@H](C)n3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)CC2)cc1	8604587	BHYBUJLVZBZYFF-HNNXBMFYSA-N	477.487	2.981	10	1	JFCF	
CN(C)c1ccc(-c2nc3nccc(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1	28824606	VFWMNSOXRYPIMW-UHFFFAOYSA-N	462.583	2.908	10	1	JFCF	
CC(C)(C)OC(=O)NCC(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(=O)c-2c1O	169721935	AOZVTVPGGBLHDT-UHFFFAOYSA-N	459.407	2.664	10	1	JFCF	
COC(=O)/C=C/[C@@]12COC(C)(C)[C@@H]1C(=O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	238781478	LDDPNRPNOHWFQH-ONZFRTGJSA-N	498.528	2.730	10	1	JFCF	
CN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(NC(=O)NCCC[N+](C)(C)C)[n+]3C)cc1	5597211	FFSXHGQURYDFCL-NKFKGCMQSA-P	460.626	2.749	10	1	JFCF	
COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2)cc1	195349367	RWWCJONYWYADSM-IMWWXNSKSA-N	457.530	2.969	10	1	JFCF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4cc(O)c(O)c(O)c4)Oc4cc(O)ccc41)[C@@H](C2)C3=O	587455281	LOFNKECSCYPAFB-DSZWUSLFSA-N	462.410	2.863	10	1	JFCF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(N3CCOCC3)cc2)(C(O)O)N1	587775755	UQCNGGDLLPDNFI-ZSEKCTLFSA-N	451.336	2.513	10	1	JFCF	
Cc1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2n1	587196609	UBQFOSMUEXOESO-UHFFFAOYSA-N	472.457	2.540	10	1	JFCF	
CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)CS[C@@H]1c1ccc([N+](=O)[O-])cc1)CCCC2	98082484	HDUFQMGEKDCCHS-LJQANCHMSA-N	496.592	2.826	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95849454	AMJJCKBOWHOXQT-PNCHPQGNSA-N	460.619	2.947	10	1	JFCF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H](c4cc(O)c(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587455147	JXBHHKXJOSBCCU-AYRFPWDKSA-N	478.409	2.569	10	1	JFCF	
O=C(O)CN(Cc1nc2cc(Cl)ncc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587196322	QNEDEJNUJTXPFB-UHFFFAOYSA-N	492.875	2.885	10	1	JFCF	
O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(O)cc3c(c2O1)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O3	95596949	AKZBEMDOKOHIFM-BIGSBDRZSA-N	452.415	2.693	10	1	JFCF	
COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(O)cc(O)cc4O[C@@H]1c1cc(O)c(O)c(O)c1)[C@@H](C2)C3=O	587452555	DYJCQUBXFDIOOX-VMBQMHOVSA-N	478.409	2.726	10	1	JFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21	587414663	WUBAXNPDIBAVNT-URXFXBBRSA-N	465.414	2.669	10	1	JFCF	
CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)CS[C@H]1c1ccc([N+](=O)[O-])cc1)CCCC2	98082483	HDUFQMGEKDCCHS-IBGZPJMESA-N	496.592	2.826	10	1	JFCF	
Cc1cc(O)c(O)cc1[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	85648240	XOSAPOOCZYNEPP-IFMALSPDSA-N	456.403	2.836	10	1	JFCF	biogenic,in-vitro
CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C(=O)[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]23C)CO1	2356642809	VPLHMUJYUWLVNT-DAEQVNRNSA-N	480.554	2.515	10	1	JFCF	
O=C(C[C@H](O)CCc1ccc(O)c(O)c1)O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1	5760196	FKDRTLFRRHQTGU-LBWWVAKVSA-N	498.484	2.892	10	1	JFCF	biogenic
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95848230	ABTIQNBQOPCZIO-VFCRVFHLSA-N	473.574	2.741	10	1	JFCF	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](N)C[C@@H](C)O1	169373425	UTXTXCVQYWYXAD-JJZXVPFQSA-N	495.528	2.943	10	1	JFCF	
COc1ccc2c3c(n(CCCN4CCN(C)CC4)c(=O)c2c1)-c1cc2c(cc1C3=O)OCO2	653788949	HZTUESOAXVRCHF-UHFFFAOYSA-N	461.518	2.588	10	1	JFCF	
CCN(CC)CCNC(=O)c1cc(-c2cnn3ccc(C4=S=CC=C4)nc23)n2ccnc2c1	1857643645	LOXXGOTZFVTWRU-UHFFFAOYSA-N	459.579	2.741	10	1	JFCF	
CC=C1CN2CC[C@]34c5ccccc5N5[C@H](C(=O)OC)[C@H]1C[C@H]2[C@]53OC(=O)c1c4ccc(O)c1O	2356809348	AQFWYTNPVDQLGS-UQBSWPLHSA-N	474.513	2.666	10	1	JFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(O)cc3c(c2O1)C[C@@H](O)[C@H](c1ccc(O)c(O)c1)O3	13396974	AKZBEMDOKOHIFM-HITUBZBOSA-N	452.415	2.693	10	1	JFCF	biogenic
Cc1nccc2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc12	587195705	IAYOLUKXFHLYSE-UHFFFAOYSA-N	472.457	2.540	10	1	JFCF	
CN1CCN(c2ccc([C@@H](CC(N)=O)NC(=O)Cc3cccc4ccccc34)cc2[N+](=O)[O-])CC1	15937478	VRDZWYCSNKSCMY-JOCHJYFZSA-N	475.549	2.775	10	3	JFCF	
O=C(O)CCNC(=O)c1nc(-c2cncc(F)c2)c2c(=O)n(Cc3ccccc3)ccc2c1O	169710972	UAQKUMKPJADHSS-UHFFFAOYSA-N	462.437	2.556	10	1	JFCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(c2nc3cc(Cl)c(Cl)cc3[nH]2)C[C@H]1O	587947552	ARRSTQMTWWVWDN-MBPKEEHRSA-N	495.315	2.609	10	1	JFCF	
COc1c2c(c(O)c3c1C(=O)c1c(O)cccc1C3=O)-c1c(cc3c(c1O)C(=O)O[C@@](C)(O)C3)CC2	1857639071	AYBHTJJOVGKNFS-HHHXNRCGSA-N	488.448	2.774	10	1	JFCF	
CCOC(=O)c1cn(C)c(=O)cc1-c1cnc(C)nc1OC[C@H]1C[C@@H]1c1ccc(OC)cn1	1772650461	CURUCYRKNXLTAY-WBVHZDCISA-N	450.495	2.914	10	1	JFCF	
Cc1cc2c(cc1F)[C@@]1(NCC2)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)c(O)c(O)c21	962094572	TUNHJHFIHZQOFN-VWNXMTODSA-N	453.422	2.754	10	1	JFCF	
Cc1cc([C@@H]2C[C@H](O)[C@@H](O)[C@@H](C)O2)c2cc3c(c(O)c2c1)C(=O)c1c(O)ccc(O)c1C3=O	2356524593	LANUVBMMARYPKR-XAIUJYOGSA-N	450.443	2.612	10	1	JFCF	
CCOC(=O)C(=O)C[C@]1(c2ccccc2O)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962692429	DYPRUBVWRHSFKM-HRAATJIYSA-N	469.387	2.915	10	1	JFCF	
CN1CCN(c2ccc([C@H](CC(N)=O)NC(=O)Cc3cccc4ccccc34)cc2[N+](=O)[O-])CC1	15937479	VRDZWYCSNKSCMY-QFIPXVFZSA-N	475.549	2.775	10	3	JFCF	
O=C(CC(Cl)(Cl)Cl)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	36380537	LMTXJZLZCGGRPG-XLNRJJMWSA-N	471.641	2.579	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95825542	NUQLUNTVVQHOLK-KHCICDEESA-N	474.646	2.876	10	1	JFCF	
CCc1cc2c(cc1N1CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC1)OCO2	1857563096	DGZKLXNLBCVGGK-FQEVSTJZSA-N	464.566	2.762	10	1	JFCF	
CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N)cc5)c4n3)cc2Cl)CC1	1857618663	PZSIGYYNTBEPTC-UHFFFAOYSA-N	462.945	2.907	10	1	JFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O	587407949	JVXBTTIDVFTPJR-JRFVFWCSSA-N	451.431	2.755	10	1	JFCF	
COc1cc2c(cc1O)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc(OC)c(OC)cc12	95571740	DIZYBTAYMOFSCR-UHFFFAOYSA-N	480.517	2.667	10	1	JFCF	
CCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CO3)C1	1857632775	RLOIGGUTTJARPU-VWNXMTODSA-N	455.624	2.998	10	1	JFCF	
CN(C)C(=O)c1ccc2c(c1)[C@]1(C=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c31)NCC2	962924597	KZGIAWTZCSUTHW-SANMLTNESA-N	476.485	2.739	10	1	JFCF	
O=C(OCC(Cl)(Cl)Cl)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	29127109	JWLBLBOWVSEBFL-XLNRJJMWSA-N	487.640	2.799	10	1	JFCF	
O=C(O)CN(Cc1nc2ccc(Cl)nc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587196283	PSYLBDIIYUTHML-UHFFFAOYSA-N	492.875	2.885	10	1	JFCF	
COc1c(O)cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1O	14436193	BMJHAAZDURGGSC-PZJWPPBQSA-N	472.402	2.536	10	1	JFCF	biogenic
CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c2N)C1	586954603	DJOLQXSQCHAZSC-UHFFFAOYSA-N	472.526	2.905	10	1	JFCF	
COc1cccc(-c2cc([C@@](O)([C@@H](C)O)[C@](O)(C(C)=O)C(=O)C(C)=O)nc3c2oc2ccccc23)c1	587365027	CMADQACBMOXYBP-VFZIIKJTSA-N	491.496	2.703	10	1	JFCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(N3CCOCC3)cc2)(C(O)O)N1	587775752	UQCNGGDLLPDNFI-ASSNKEHSSA-N	451.336	2.513	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(N(C)C)cc2CC1=O	95772712	VAKWQMKHOINUIK-MVYHEMRASA-N	483.609	2.762	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95847346	GPPKFMUWSJEKJP-WCJKSRRJSA-N	487.601	2.670	10	1	JFCF	
CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21	962932989	GUXCJDOXKQMNOG-ZEQKJWHPSA-N	460.486	2.597	10	1	JFCF	
COc1cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(OC)c1O	14436179	QAXISZJBSORHRN-NZQKXSOJSA-N	486.429	2.839	10	1	JFCF	biogenic
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCCNC(=O)/C=C/c1ccc(O)c(O)c1)O2	28567381	AMIHNQRDTPPPEP-VQEXNLMWSA-N	454.523	2.758	10	1	JFCF	
COc1cccc([C@H]2N[C@@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O	169308791	JRTOHKDXBKZGGE-XZWCOCNFSA-N	452.507	2.716	10	1	JFCF	
O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	1772597561	TWHRZSZWBLYXSQ-UDWIEESQSA-N	482.408	2.949	10	1	JFCF	
CC(=O)Nc1ccc(O)c([C@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1	962974819	LNMRQGFVHDSNOR-VFNWGFHPSA-N	468.840	2.990	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95755160	AULWKOGNKWVKDZ-OSWQYVSFSA-N	483.609	2.732	10	1	JFCF	
CC(=O)N1CCN(c2ccc(CN3CCCCN(c4ccccc4)S3(=O)=O)c(F)c2)CC1	169710358	NTZRMUKNOAINTK-UHFFFAOYSA-N	460.575	2.841	10	1	JFCF	
COc1ccc2c(c1)c(CC(=O)NCc1ccc3c(c1)OCO3)c(C)n2CCN1CCOCC1	1857546970	NAXFHQCISWLXJU-UHFFFAOYSA-N	465.550	2.878	10	1	JFCF	
O=S(=O)(CC1CC1)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CO3)C1	1857637612	GOGNWHCPOVLYOW-NOZRDPDXSA-N	467.635	2.998	10	1	JFCF	
CCC1=Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O	13309583	KURBZXMNPPHYKQ-MOMGFXOFSA-N	481.501	2.657	10	1	JFCF	biogenic
CCN(CC)C(=O)CN(c1cc(N(C)C)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	40429263	LPKAMAOOCWQPKY-UHFFFAOYSA-N	479.599	2.842	10	1	JFCF	
CC[C@H](C)[C@@H]1NC(=O)C[C@H]2[C@@H]3OC(C)(C)O[C@H]3c3cc4c(cc3N2C/C=C\COC1=O)OCO4	96915273	POOBVIIOSGLSIX-LCSOLWEISA-N	472.538	2.831	10	1	JFCF	
COc1cc2c3c(n(CCCn4cncn4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	35064625	GBFWHISXJPWTHR-UHFFFAOYSA-N	460.446	2.641	10	1	JFCF	
OC/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2	95912380	VFRNUFCAUUHPDI-WVXKPVTDSA-N	494.496	2.850	10	1	JFCF	biogenic,in-vitro
CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	4229523	RCAMYYKPIGTQRB-BJKOFHAPSA-N	496.608	2.988	10	1	JFCF	
CCN(CCNC(=O)[C@@H](N)[C@@H](C)O)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	45284774	OXJCULJANWWDNP-CMJOXMDJSA-N	471.989	2.984	10	1	JFCF	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2c(O)cc4c(c2C3=O)C(=O)C[C@](C)(O)C4)CC[C@H]1N(C)C	2356379453	VIDCXRXOWFCBBI-AMDIUSBVSA-N	479.529	2.923	10	1	JFCF	
COc1cccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12	587195163	CIYZXASWNUAXJM-UHFFFAOYSA-N	487.468	2.845	10	1	JFCF	
O=C(CCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc2c1=O)NC[C@H]1CCCO1	4101528	MDDKUIQBOMFNMN-QGZVFWFLSA-N	497.573	2.858	10	3	JFCF	
COc1cc(/C=C2\SC(=S)NC2=O)cc(OC)c1OCN1C(=O)c2ccccc2C1=O	1857649633	FGJKWTQPTMDMBM-SXGWCWSVSA-N	456.501	2.825	10	1	JFCF	
CC(C)CNCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CNCC(C)C)cccc1C2=O	73258884	VPIFECRMCRRBPF-UHFFFAOYSA-N	464.566	2.830	10	1	JFCF	
CC(C)(C)c1ccc2nc([C@]3(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)C3)[nH]c2c1	587949335	SBKWMNRVAZSYAI-UWIVHNRJSA-N	482.533	2.600	10	1	JFCF	
CCNC(=O)Nc1nc2cc(-c3ccn(CCN(C)C)c(=O)c3)c(OC[C@@H]3CCOC3)nc2s1	169340159	YPGJWNXHPOQFMA-OAHLLOKOSA-N	486.598	2.638	10	1	JFCF	
COc1c(/C=C2\SC(=S)NC2=O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2	1857656985	LOLHDUFUMYBLBZ-WZUFQYTHSA-N	456.548	2.775	10	1	JFCF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCNc2ccc(O)c(O)c2)C3=O)cc1	95601559	PTGOOAZWQSZJMK-UHFFFAOYSA-N	467.503	2.915	10	1	JFCF	
COC(=O)c1ccc(Cn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3cc(C(=O)OC)ccc32)cc1	103235954	CSPXQVNZEGJWAF-UHFFFAOYSA-N	489.484	2.697	10	1	JFCF	
O=C(C=Cc1ccc(O)c(O)c1)OCOC(=O)CCC(=O)OCC=Cc1ccc(O)c(O)c1	2356658183	JAGZUACLOKBONJ-UHFFFAOYSA-N	458.419	2.603	10	1	JFCF	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	587226354	AJGHNLGHBUWENH-UHFFFAOYSA-N	468.469	2.881	10	1	JFCF	
CCC1=Cc2cc3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O	238766269	KIEAOQXPJFQGAF-PTDAJMITSA-N	465.502	2.951	10	1	JFCF	
NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)cc1	473111715	BAJPHULJUAPUIW-HNNXBMFYSA-N	464.263	2.962	10	1	JFCF	
Oc1ccccc1CNC[C@@H]1O[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O	2356610290	HCHAJYMUNYQIKI-KGPYPHOUSA-N	492.620	2.943	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95861767	ABTIQNBQOPCZIO-LRAJWGHMSA-N	473.574	2.741	10	1	JFCF	
N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)cc1	26846997	LCPSXEOZXWQDBQ-UHFFFAOYSA-N	491.577	2.845	10	1	JFCF	
CC(=O)N1CCN(c2ccc(CN3CC[C@@H](C)N(c4ccccc4)S3(=O)=O)c(F)c2)CC1	169710359	RCRGZBFMUOCNNY-GOSISDBHSA-N	460.575	2.840	10	1	JFCF	
COc1cc(CC[C@H](O)[C@@H](Cc2cc[nH]c(=N)c2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O	2356293251	LMHUAZMRTQSLSI-UXHICEINSA-N	496.560	2.982	10	1	JFCF	
O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CN3CCCC3)ccc1C2=O	40954854	CJLKYQVGOOCWAC-UHFFFAOYSA-N	460.534	2.531	10	1	JFCF	in-vivo
COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2)cc1	9490079	RWWCJONYWYADSM-VBVDBJQASA-N	457.530	2.969	10	1	JFCF	
CCNC(=O)Nc1nc2cc(-c3ccn(CCN(C)C)c(=O)c3)c(OC[C@H]3CCOC3)nc2s1	169340160	YPGJWNXHPOQFMA-HNNXBMFYSA-N	486.598	2.638	10	1	JFCF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CP(=O)(OCC)OCC)C1	4229605	BPKLJRRHRDODFH-VQTJNVASSA-N	469.519	2.937	10	1	JFCF	
O=C1NC(=O)C(=Cc2ccc(OC3CCN(c4ncccc4C(F)(F)F)CC3)cc2)C(=O)N1	95572706	NAZSWWUOFOFREM-UHFFFAOYSA-N	460.412	2.898	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95848622	FJGZHPFXFFYSRN-QZTZHPFYSA-N	469.582	2.803	10	1	JFCF	
O=C1c2cc3c(cc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCN1CCOCC1)OCO3	138117018	AFCKVNPRDDNOHJ-UHFFFAOYSA-N	463.446	2.572	10	1	JFCF	
OCC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O3)[C@@H](CO)O2	2356557279	IKMBURJDYFYECV-FPCALVHFSA-N	494.496	2.850	10	1	JFCF	
COc1ccc(N2CCN(C(=O)[C@@H](C)n3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)CC2)cc1	8604590	BHYBUJLVZBZYFF-OAHLLOKOSA-N	477.487	2.981	10	1	JFCF	
COC(C)(C)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O	1857566558	LAYAHYXTBAXWST-UHFFFAOYSA-N	478.553	2.589	10	1	JFCF	
CC(=O)N1CCN(c2ccc(CN3[C@H](C)CCN(c4ccccc4)S3(=O)=O)c(F)c2)CC1	169710357	MNHWQBOWTJMOER-GOSISDBHSA-N	460.575	2.840	10	1	JFCF	
Cn1c(C(=O)NN2C(=O)CS[C@@H]2c2cc(O)ccc2O)cc(Br)c1Br	95563438	LCZFUUPQXNZWIB-OAHLLOKOSA-N	491.161	2.880	10	1	JFCF	
Cc1ccc(CN2C(=O)[C@H]([C@H]3SC(=S)N(CCS(=O)(=O)O)C3=O)c3ccccc32)cc1	28863723	YMSZJGORURCXOE-ZWKOTPCHSA-N	476.601	2.742	10	1	JFCF	
CC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)[C@@H](O)[C@@H]1C(C)(C)CCC[C@]21C	238765160	QVKYOXKEMIZOQC-CQOQZXRMSA-N	464.511	2.654	10	1	JFCF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95859564	FJGZHPFXFFYSRN-LLJLJFOGSA-N	469.582	2.803	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(N(C)C)cc2C1=O	95853785	AMJJCKBOWHOXQT-STSQHVNTSA-N	460.619	2.947	10	1	JFCF	
OCC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2	2356597125	VFRNUFCAUUHPDI-FICKONGGSA-N	494.496	2.850	10	1	JFCF	
Cc1c([C@H](N)C(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1	103232543	QJLPOYOMVVGYGX-NRFANRHFSA-N	491.497	2.747	10	1	JFCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(N3CCOCC3)cc2)(C(O)O)N1	587774033	LOOKSCIRWFNUPJ-LRTDBIEQSA-N	451.336	2.513	10	1	JFCF	
CC(=O)N[C@@H]1C[C@H](c2c(O)c3c(c4c(O)cc(C)cc24)C(=O)c2cccc(O)c2C3=O)O[C@@H](C)[C@@H]1O	2356665339	CIRRCIZRHRGWRI-OGBYTNJNSA-N	491.496	2.756	10	1	JFCF	
COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1cc(NC(=O)CCC(=O)OC)ccc1-2	13862832	GKNYSTDFDJPKOW-UHFFFAOYSA-N	466.446	2.516	10	1	JFCF	
COc1c(C(C)=O)c(O)cc(O)c1-c1c(CO)cc2c(c1O)C(=O)c1c(O)cccc1C2=O	2356306024	ACQLGCBPWJFPIM-UHFFFAOYSA-N	450.399	2.655	10	1	JFCF	
Cc1cc(=O)c2c(O)c(CN3CCC(N4CCCCC4)CC3)c(O)c([C@H]3CCN(C)C[C@H]3O)c2o1	1772584554	UDLKXTNUZNNECE-SIKLNZKXSA-N	485.625	2.743	10	1	JFCF	
COc1cc2c(c3c(O)cc(C)cc13)C(=O)c1ccc([C@@H]3C[C@H](O)[C@@H](O)[C@H](C)O3)c(O)c1C2=O	2356323752	NDLLZHNWFWEGGG-KFFHPTGMSA-N	464.470	2.915	10	1	JFCF	
COc1c(O)cc(C(=O)O[C@@H]2Cc3cc(O)cc(O)c3O[C@H]2c2ccc(O)c(O)c2)cc1O	2356567830	BHRUNXQNECFIPT-CTNGQTDRSA-N	456.403	2.831	10	1	JFCF	
C[C@H](SCCO)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2SCCO	2356700694	VNCLNAPVNKWICE-WNQQPGHNSA-N	470.565	2.557	10	1	JFCF	
CCC[C@H](CO)C[C@H](O)C[C@@H](CCc1cc(CN2CCCC2=O)c(O)c(OC)c1)OC(C)=O	85627718	IQGOBSYTKZVUGB-ILWGZMRPSA-N	465.587	2.937	10	1	JFCF	biogenic,in-vitro
O=C(O)Cn1cc(I)c(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)n1	587185889	PQGKZAZWPNGJKM-UHFFFAOYSA-N	498.236	2.891	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95848005	NFPWWRWEUOWYBE-SRGWNRLKSA-N	498.580	2.865	10	1	JFCF	
CCOC(=O)[C@]1(C)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	169293604	VDMAGFMETDGXLX-NAZDKBRTSA-N	451.523	2.533	10	1	JFCF	
O=C(O)CN(Cc1nc2c(Cl)ccnc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587196646	URBJWOWLSQWCPN-UHFFFAOYSA-N	492.875	2.885	10	1	JFCF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(N3CCOCC3)cc2)(C(O)O)N1	587774034	LOOKSCIRWFNUPJ-YEJXKQKISA-N	451.336	2.513	10	1	JFCF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C=[N+]=[N-]	26294196	XYNNBMPPUXHTFJ-SFTDATJTSA-N	452.511	2.630	10	1	JFCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(c2nc3cc(Cl)c(Cl)cc3[nH]2)C[C@H]1O	587947551	ARRSTQMTWWVWDN-BUEWXUJKSA-N	495.315	2.609	10	1	JFCF	
CCC[C@H](CO)C[C@@H](O)C[C@@H](CCc1cc(CN2CCCC2=O)c(O)c(OC)c1)OC(C)=O	2356460076	IQGOBSYTKZVUGB-KSEOMHKRSA-N	465.587	2.937	10	1	JFCF	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@](C)(O)CC(=O)O)c(O)c2C3=O)CC[C@@H]1N(C)C	2356734765	SRYOJNZDZIEUBQ-DTKUWSFISA-N	497.544	2.812	10	1	JFCF	
COc1cccc([C@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O	8017215	JRTOHKDXBKZGGE-MIOZMULLSA-N	452.507	2.716	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95845943	GPPKFMUWSJEKJP-VVBPWWLESA-N	487.601	2.670	10	1	JFCF	
COc1ccc(O)c([C@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1	8017829	WVCURKQSINRASS-QDMVCWPOSA-N	452.507	2.716	10	1	JFCF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(=O)c-2c1O	169721934	SXNWEQOHEJNMDW-KRWDZBQOSA-N	491.452	2.887	10	1	JFCF	
COc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)NCCS(C)(=O)=O)cc4)ncnc32)c1	169685279	VBQRUEFHEGUGOR-ORIPQNMZSA-N	493.549	2.882	10	1	JFCF	
Cc1cc(O)c(O)cc1[C@@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	2356360033	XOSAPOOCZYNEPP-IRLDBZIGSA-N	456.403	2.836	10	1	JFCF	
COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CN)s2)cc1OC	299853357	IXIGNBSHCYBEDA-UHFFFAOYSA-N	450.498	2.995	10	1	JFCF	
CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccncc4)S3(=O)=O)c(F)c2)CC1	1857608188	LJNSCTQZFSUEAL-GAJHUEQPSA-N	460.575	2.945	10	1	JFCF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	4229522	RCAMYYKPIGTQRB-DNQXCXABSA-N	496.608	2.988	10	1	JFCF	
Nc1nc(S)nc(O)c1N=Nc1c(Br)cc(S(N)(=O)=O)cc1Br	263608757	UHWWJOWAVGOCRB-UHFFFAOYSA-N	484.155	2.641	10	1	JFCF	
CC[C@@H]1CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O[C@H]4C[C@@H](N)[C@@H](O)[C@H](C)O4)c2C3=O)C1	87529360	GMELFDQPUZSJEE-XHBGPGOOSA-N	465.502	2.525	10	1	JFCF	in-vitro
CCCCN(CCCC)[P@@](=O)(O)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	40663074	BAGLSIWFSDKANW-OWCLPIDISA-N	458.456	2.831	10	1	JFCF	
CN1CCN(c2ccc(CNC(=O)[C@@]3(C)Cc4c(-c5ccc(C(N)=O)cc5)ccnc4O3)cc2)CC1	61898151	JJNKGVWCBZNHKP-MUUNZHRXSA-N	485.588	2.609	10	3	JFCF	
COc1c(O)cc(C(=O)O[C@H]2Cc3cc(O)cc(O)c3O[C@@H]2c2ccc(O)c(O)c2)cc1O	2356567834	BHRUNXQNECFIPT-PZJWPPBQSA-N	456.403	2.831	10	1	JFCF	
C[C@]12CC(=O)c3c(cc(O)c4c3C(=O)c3cccc(O)c3C4=O)C1=Nc1cc(C(N)=O)ccc1O2	14610935	RWSOSPPPYKHFRJ-SANMLTNESA-N	468.421	2.830	10	1	JFCF	biogenic
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1C[C@@H]1O[C@@H]3C(=O)O[C@H](c4ccoc4)[C@]4(C)C(=O)C(=O)[C@@H]2[C@@]1(C)[C@@H]34	2356603154	ZVGIEIABXXPBMC-NJFBMOGISA-N	498.528	2.586	10	1	JFCF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1c(O)c(/N=N/C(=N)S)c2ccccc21	299845855	KGSVGKZPVAVPPG-OEZACMFUSA-N	478.483	2.619	10	1	JFCF	
COc1cc2c3c(n(CCCNCCCCN)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	66263014	WNINUKBKHKQUNT-UHFFFAOYSA-N	479.533	2.677	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95848484	GPPKFMUWSJEKJP-DMPWYTOCSA-N	487.601	2.670	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95845957	GPPKFMUWSJEKJP-WJONJSRFSA-N	487.601	2.670	10	1	JFCF	
CC[C@H](C)[C@@H]1NC(=O)C[C@H]2[C@@H]3OC(C)(C)O[C@H]3c3cc4c(cc3N2CC=CCOC1=O)OCO4	1857742377	POOBVIIOSGLSIX-SNLFJWANSA-N	472.538	2.831	10	1	JFCF	
CC(=O)OCCN(CCOC(C)=O)c1ccc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1	963034148	QOIACTDJICQBBP-FQRUVTKNSA-N	465.550	2.762	10	1	JFCF	
OCC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](CO)O3)[C@@H](CO)O2	2356557278	IKMBURJDYFYECV-FICKONGGSA-N	494.496	2.850	10	1	JFCF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O	299840064	VGOIZJNXCMMPBR-UHFFFAOYSA-N	467.453	2.547	10	1	JFCF	
CN[C@@H]1C[C@H](c2c(O)c3c(c4c(O)cc(C)cc24)C(=O)c2cccc(O)c2C3=O)O[C@@H](C)[C@@H]1O	2356469055	ZVIQDPQQFMVLGU-UAPYSBDWSA-N	463.486	2.839	10	1	JFCF	
CO[C@H]1C[C@@]2(CC[C@]3(O2)[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C(=O)C(=O)[C@]3(C)OC(C)=O)CO1	238745801	VPLHMUJYUWLVNT-CSDLBWFASA-N	480.554	2.515	10	1	JFCF	
Cc1nc(C)c(C(=O)NCC(=O)Oc2ccc(-c3cc(=O)c4c(O)c(O)c(O)cc4o3)cc2)nc1C	1857546333	WATBTMOLFBEXOZ-UHFFFAOYSA-N	491.456	2.627	10	1	JFCF	
COC(=O)/C=C\[C@]12COC(C)(C)[C@H]1[C@@H]1C[C@@]3(C)[C@H]4[C@H](O1)C(=O)O[C@@H](c1ccoc1)[C@@]4(C)C(=O)C(=O)[C@H]32	238740657	VJWOOQKGMNZSNI-KNAUEOGRSA-N	498.528	2.586	10	1	JFCF	
COc1cc2c3c(c1)O[C@@H](c1cc(CN4CCOCC4)c(O)c(CN4CCOCC4)c1)[C@@H](C2)C3=O	587441715	GWVXTZSEIBGBOO-CUNXSJBXSA-N	480.561	2.554	10	1	JFCF	
COc1cccc([C@H]2N[C@@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O	13147362	JRTOHKDXBKZGGE-TXNPELCJSA-N	452.507	2.716	10	1	JFCF	
CN(C)c1ccc(CN2CCC[C@@H]2c2nc(C3=C[C](N4CCC(C(N)=O)CC4)NC=C3)no2)cc1	2356855620	DPSHNVAZIQVAOV-JOCHJYFZSA-N	476.605	2.660	10	1	JFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(O)cc3c(c2O1)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O3	14926821	AKZBEMDOKOHIFM-UMAWSMADSA-N	452.415	2.693	10	1	JFCF	biogenic
O=C(O)c1cc(O)c([C@@H]2C=C(O)c3c(O)cccc3N2O)c2c1N(O)[C@H]1C=CC=C(O)[C@@H]1N2O	2356840149	MOBHZWVGYOZBKT-JOOBJXAISA-N	469.406	2.799	10	1	JFCF	
CN1C(=O)C[C@H]2CN[C@@]3(c4cccc1c42)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c13	963033152	PYUXBLOKHYPCPE-NRRJATNASA-N	456.454	2.686	10	1	JFCF	
CN1CCN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)CC1	35064890	DKUHWLNSNGEXFN-UHFFFAOYSA-N	451.961	2.533	10	1	JFCF	
OCC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O3)[C@H](CO)O2	2356557281	IKMBURJDYFYECV-HVWQDESWSA-N	494.496	2.850	10	1	JFCF	
O=C(O)CC[C@H](NC(=O)c1ccc(CNc2ccc(/C=C3\SC(=S)NC3=O)cc2)cc1)C(=O)O	40876415	RZYHPJKIICLGJZ-PBXDPIQXSA-N	499.570	2.835	10	1	JFCF	
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(c32)O[C@H](c2ccc(O)c(O)c2)[C@H](O)C4)ccc1O	2356482386	MNORVMTUMRZQKH-XMFXQIMHSA-N	466.442	2.996	10	1	JFCF	
COc1ccc(N(Cc2ncc[nH]2)[C@@H]2c3cc(N)ccc3O[C@@](C)(C(OC)OC)[C@H]2O)cc1	29401253	GUCYQVAGPLOJSY-AOHZBQACSA-N	454.527	2.879	10	1	JFCF	
COc1cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)cc(OC)c1O	14436183	QAXISZJBSORHRN-REWPJTCUSA-N	486.429	2.839	10	1	JFCF	biogenic
O=C(CCN1CCCC1)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCN4CCCC4)cc3C(=O)[C@@H]2C=C1	27521526	GYQKADPLMXHTCG-FYYLOGMGSA-N	490.604	2.778	10	1	JFCF	
CC(=O)N1CCN(c2ccc(CN3CC[C@H](C)N(c4ccccc4)S3(=O)=O)c(F)c2)CC1	169710360	RCRGZBFMUOCNNY-SFHVURJKSA-N	460.575	2.840	10	1	JFCF	
CC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc2c(c1O)CN([C@H](CC(=O)O)C(=O)O)C2=O	2356712052	NZNOTOIOKOCXIB-QGZVFWFLSA-N	499.472	2.723	10	1	JFCF	
CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)CS[C@H]1c1ccccc1)CCCC2	98083726	KRYCADAWGBPNQJ-IBGZPJMESA-N	451.595	2.917	10	1	JFCF	
CN(C)CCNC(=O)c1cc2cc(OCCN3CCOCC3)ccc2c2nc3ccccc3nc12	13586919	LBKURFZYHMFJQI-UHFFFAOYSA-N	473.577	2.939	10	1	JFCF	
C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[N+](C)(C)C)cc1C2=O	4393897	IACZLQICPFIZBE-UHFFFAOYSA-P	466.582	2.532	10	1	JFCF	
COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/N2C(=O)COC2=O)c1O	1857562757	XAAQCHSNNKGXPN-AATRIKPKSA-N	456.523	2.935	10	1	JFCF	
COc1cc(CC[C@H](CC(=O)CCc2cc(O)c(O)c(OC)c2)S(=O)(=O)O)ccc1O	13377957	NKOMXBJJCZQNKZ-MRXNPFEDSA-N	454.497	2.602	10	1	JFCF	biogenic
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95846605	MBHGKJGFOSPGKL-RPPIVITFSA-N	469.582	2.833	10	1	JFCF	
C[C@@H]1O[C@H](O[C@](C)(CC(=O)O)Cc2ccc3c(c2O)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1N	2356721838	PPOMLWFLRKCABK-XMTRPHNQSA-N	469.490	2.518	10	1	JFCF	
Nc1c(S(=O)(=O)O)cc(Nc2ccc(CC(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O	45364997	MVALFVXXRAJWLG-UHFFFAOYSA-N	452.444	2.662	10	1	JFCF	
Cc1[nH]n(C(=O)c2ccc(O)cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1	169722574	ZYGVWBYCOSRANA-OCOZRVBESA-N	479.478	2.885	10	1	JFCF	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)OC(=O)C[C@@](C)(O)C4)CC[C@H]1N(C)C	2356699867	LRZDWZOTMHTTRQ-FLZZSCAVSA-N	479.529	2.940	10	1	JFCF	
Nc1c(S(=O)(=O)O)cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O	45335732	OBFSYBSKXOCXQH-UHFFFAOYSA-N	456.407	2.872	10	1	JFCF	in-vivo
CN1C[C@H](CNC(=O)c2ccc(S(C)(=O)=O)cc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21	103297491	ADEPPQNZJXHXSA-POCHDABASA-N	451.592	2.972	10	1	JFCF	
COc1cc2c([C@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c(C)n(C)c2cc1Br	963206619	PWYDOPSOPMPDPM-WJPUGNRLSA-N	498.381	2.828	10	1	JFCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(c2nc3cc(Cl)cc(Cl)c3[nH]2)C[C@H]1O	587948519	QFTKEKWXSLEPEX-JWWUIHDXSA-N	495.315	2.609	10	1	JFCF	
O=C(O)C[C@@H]1CCN(Cc2ccccc2O)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356637037	FDOJDEODULYEDE-SRUXOGRHSA-N	465.594	2.976	10	1	JFCF	
C[N+](C)(C)CCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CC[N+](C)(C)C)cccc1C2=O	4393907	UMXTXLZAKAPLTM-UHFFFAOYSA-P	466.582	2.532	10	1	JFCF	
CCOC(=O)C[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OC1CCCCC1	27189929	IARBXRAXRCXGEB-LHOGZMIVSA-N	499.461	2.934	10	1	JFCF	
O=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(F)c1	113626533	ORTVKHPKQRZATD-UHFFFAOYSA-N	491.928	2.981	10	1	JFCF	
Cc1ccc(C)n1-c1cc(C(=O)N2CCN(C(=O)c3cncc(F)c3)CC2)ccc1C(=O)O	221025525	WKQLAQKNCSFEFA-UHFFFAOYSA-N	450.470	2.925	10	1	JFCF	
CCCCC1(CCCC)OC(=O)[C@@]2(C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1	40873274	LSEFZCFQWZKRDS-VBRFQIKFSA-N	478.538	2.927	10	1	JFCF	
CC(=O)Oc1ccccc1C(=O)OCCOC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	84756961	UKANAFJRCUIXJU-UHFFFAOYSA-N	490.420	2.812	10	1	JFCF	
CCOC(=O)C[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])OC1CCCCC1	40480392	IARBXRAXRCXGEB-PKVATTBDSA-N	499.461	2.934	10	1	JFCF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCNC(=O)/C=C/c1ccc(O)c(O)c1)O2	28567379	AMIHNQRDTPPPEP-UVXPNCNTSA-N	454.523	2.758	10	1	JFCF	
COc1cccc2cc3c(nc12)[C@@H](c1ccc(N2CCOCC2)c(S(C)(=O)=O)c1)NCC3	963029349	CIQQYRIUUXOXIA-HSZRJFAPSA-N	453.564	2.719	10	1	JFCF	
Oc1ccccc1CNC[C@@H]1O[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@H]1O	2356610296	HCHAJYMUNYQIKI-VCTRFXNDSA-N	492.620	2.943	10	1	JFCF	
COc1cc(/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O	14712779	YUUGXIVVDZSRNR-MKICQXMISA-N	483.565	2.531	10	1	JFCF	endogenous,in-man
CCOC(=O)[C@@]1(C)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	19529595	VDMAGFMETDGXLX-SMTRIPRVSA-N	451.523	2.533	10	1	JFCF	
CC(=O)N1CCN(c2ccc(OC(=O)c3c(C)oc4c3C(=O)c3ncccc3C4=O)cc2)CC1	1857747739	VUIBJBYVXLHVLC-UHFFFAOYSA-N	459.458	2.646	10	1	JFCF	
CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3ccn(CCO)c(=O)c3)cnc12	653773240	HMINUNKKLNSQRF-UHFFFAOYSA-N	498.341	2.540	10	1	JFCF	
CC(C)C[C@@H]1NC(=O)C[C@H]2[C@@H]3OC(C)(C)O[C@H]3c3cc4c(cc3N2CC=CCOC1=O)OCO4	1857742386	GPODDXHUTODUSM-VONVNUAUSA-N	472.538	2.831	10	1	JFCF	
OC/C=C/c1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2	33833120	VFRNUFCAUUHPDI-VMFNWAMZSA-N	494.496	2.850	10	1	JFCF	
COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)ccc1O	14436169	ZQUCIEABYDEGHK-IFMALSPDSA-N	456.403	2.831	10	1	JFCF	biogenic
COc1ccc(N2CCN(CCCNC(=O)c3ccc4nc5ccccc5c(=O)n4c3)CC2)cc1	9475120	NNLUKWOYYNLMRU-UHFFFAOYSA-N	471.561	2.798	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95825961	NUQLUNTVVQHOLK-IECBHUPTSA-N	474.646	2.876	10	1	JFCF	
O[C@@](CN1CCN(c2ccc(OCc3ccncc3)cc2)CC1)(Cn1cncn1)c1ccccc1	95556607	WWIJHYVQPUXGOA-MHZLTWQESA-N	470.577	2.962	10	1	JFCF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(N(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95853606	NBWNUKSNSCWHKW-KHCICDEESA-N	489.638	2.602	10	1	JFCF	
CC(=O)N[C@@H]1C[C@H](c2c(O)c3c(c4c(O)cc(C)cc24)C(=O)c2cccc(O)c2C3=O)O[C@H](C)[C@@H]1O	2356665340	CIRRCIZRHRGWRI-UBTSQUFDSA-N	491.496	2.756	10	1	JFCF	
CN1CCN(c2c(C[C@H]3SC(=S)NC3=O)c(C(F)(F)F)nn2-c2ccccc2)CC1	28822908	GGDXEGMZQANFTA-CQSZACIVSA-N	455.531	2.702	10	1	JFCF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(N(C)C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95859365	NBWNUKSNSCWHKW-JXQFQVJHSA-N	489.638	2.602	10	1	JFCF	
O=C(O)CC[C@H](NC(=O)c1ccc(CNc2cccc(/C=C3\SC(=S)NC3=O)c2)cc1)C(=O)O	40933489	AQJKYFLGRVVSNX-PBXDPIQXSA-N	499.570	2.835	10	1	JFCF	
CN[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1	96933129	IEBBXKRPOHUMBP-HWDSIQOFSA-N	474.773	2.719	10	1	JFCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c21	586942230	IFMXIYLOCCFSQT-UHFFFAOYSA-N	466.906	2.908	10	1	JFCF	
O=C(O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(/C=C3\SC(=S)NC3=O)cc2)c1)C(=O)O	95573622	ZDOPULPHJIBVJX-RMFUMNGISA-N	499.570	2.835	10	1	JFCF	in-vitro
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(CN3CCOCC3)c(O)c(CN3CCOCC3)c1)O2	587397508	BIDHNLDPMWQPHP-DEOSSOPVSA-N	467.566	2.654	10	1	JFCF	
COc1ccc(N(Cc2ncc[nH]2)[C@H]2c3cc(N)ccc3O[C@](C)(C(OC)OC)[C@@H]2O)cc1	29402982	GUCYQVAGPLOJSY-ZDXQCDESSA-N	454.527	2.879	10	1	JFCF	
Cc1cncc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12	587195700	HVBHMJIYRGYKPB-UHFFFAOYSA-N	472.457	2.540	10	1	JFCF	
Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(OP(=O)(O)O)c(C=O)c1O	27105467	PNJVNYVUFJYDPX-WUKNDPDISA-N	451.737	2.695	10	1	JFCF	
O=C(O)CN(Cc1nc2cc(Cl)cnc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587195924	KHOZBKANUVBAPR-UHFFFAOYSA-N	492.875	2.885	10	1	JFCF	
[N-]=[N+]=NC[C@H]1OCO[C@H](CN=[N+]=[N-])[C@H]2OCCOCCOc3ccccc3OCCOCCO[C@H]12	6003925	OVQXDKGGXYRTEB-XRXFAXGQSA-N	494.505	2.624	10	1	JFCF	
COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cn[nH]c(=O)c3c1O)CC2	43023951	DTNZJDVXGDQZPK-UHFFFAOYSA-N	486.436	2.604	10	1	JFCF	
O=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)cc1	113623556	SKMHBFWLUDFNFF-UHFFFAOYSA-N	473.938	2.842	10	1	JFCF	
COc1ccc(N2CC[C@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@H]32)cc1	653724968	AMIGTUQPTNLQHG-LAUBAEHRSA-N	451.600	2.974	10	1	JFCF	
CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21	962932988	GUXCJDOXKQMNOG-OZXSUGGESA-N	460.486	2.597	10	1	JFCF	
CN(C)CCCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O	1772625305	HVSJLMCZHIUDAB-UHFFFAOYSA-N	456.296	2.981	10	1	JFCF	
Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c[n+]1[O-]	113622630	URWJXSIKRUJIER-UHFFFAOYSA-N	480.951	2.717	10	1	JFCF	
O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/Nc1cccc2c1C(=O)c1ccccc1C2=O	1772627589	YLQAWUGNPJZKQA-LDADJPATSA-N	482.408	2.949	10	1	JFCF	
CC=C1CN2CC[C@]34c5ccccc5N5[C@H](C(=O)OC)[C@H]1C[C@H]2[C@@]53OC(=O)c1c4ccc(O)c1O	2356809349	AQFWYTNPVDQLGS-YGYPUVBFSA-N	474.513	2.666	10	1	JFCF	
COc1cc(CC[C@@H](O)[C@H](CC2=C[C](N)NC=C2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O	2356831701	XAIDTDNALQSSDJ-VQTJNVASSA-N	497.568	2.814	10	1	JFCF	
COc1cc2c3c(c1)O[C@]1(C(=O)c4c(O)cc(O)cc4O[C@@H]1c1cc(O)c(O)c(O)c1)[C@@H](C2)C3=O	587452553	DYJCQUBXFDIOOX-OIKDYZFTSA-N	478.409	2.726	10	1	JFCF	
O=C(CCN1CCCC1)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCN4CCCC4)cc3C(=O)[C@H]2C=C1	100838084	GYQKADPLMXHTCG-GMAHTHKFSA-N	490.604	2.778	10	1	JFCF	
COc1cc2c(c3c(O)cc(C)cc13)C(=O)c1ccc([C@@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)c(O)c1C2=O	2356323755	NDLLZHNWFWEGGG-RBBUFJKZSA-N	464.470	2.915	10	1	JFCF	
Cc1c([C@@H](N)C(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1	95573546	LIXWOSZNRMANQZ-JOCHJYFZSA-N	460.527	2.921	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95772600	NUQLUNTVVQHOLK-XLNZFTOWSA-N	474.646	2.876	10	1	JFCF	
O=C(O)c1cc(O)c([C@@H]2C=C(O)c3c(O)cccc3N2O)c2c1N(O)[C@H]1C=CC=C(O)[C@H]1N2O	2356840150	MOBHZWVGYOZBKT-PVUDRZGPSA-N	469.406	2.799	10	1	JFCF	
CCOC(=O)[C@@]1(C)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	169293606	VDMAGFMETDGXLX-YCFYUYSTSA-N	451.523	2.533	10	1	JFCF	
COc1c2c(c(O)c3c1C(=O)c1c(O)cccc1C3=O)-c1c(cc3c(c1O)C(=O)O[C@](C)(O)C3)CC2	1857639073	AYBHTJJOVGKNFS-MHZLTWQESA-N	488.448	2.774	10	1	JFCF	
COC(=O)[C@@]1(Cc2ccc(O)c(CCC(C)(C)O)c2)OC(=O)C(OC)=C1c1ccc(O)c(O)c1	2356717294	NSDJHLLIAIWRTP-VWLOTQADSA-N	472.490	2.576	10	1	JFCF	
O=C(Cn1cc(COc2cc(O)c3c(=O)c4ccc(O)cc4oc3c2)nn1)Nc1ccc(O)c(O)c1	1857541578	LMESALMCSRNZBG-UHFFFAOYSA-N	490.428	2.578	10	1	JFCF	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@](C)(O)CC(=O)O)c(O)c2C3=O)CC[C@H]1N(C)C	2356734767	SRYOJNZDZIEUBQ-FLZZSCAVSA-N	497.544	2.812	10	1	JFCF	
Cc1c([C@H](N)C(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1	95580456	GCBUIHJFEOFNFQ-QFIPXVFZSA-N	460.527	2.921	10	1	JFCF	
CC(=O)OCCN(CCOC(C)=O)c1ccc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1	963034151	QOIACTDJICQBBP-IBVKSMDESA-N	465.550	2.762	10	1	JFCF	
Cc1cc2c(cc1F)[C@@]1(NCC2)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)c(O)c(O)c21	962094564	TUNHJHFIHZQOFN-UPVQGACJSA-N	453.422	2.754	10	1	JFCF	
COC(=O)c1c(COC(C)=O)cc2c(c1O)C(=O)c1c(cc3c(c1O)C=CC(C)(C)O3)C2=O	140125874	UUSLDKSHVISGDD-UHFFFAOYSA-N	452.415	2.907	10	1	JFCF	
CC(=O)O[C@@H]1[C@@H](n2c(O)c(/N=N/C(=N)S)c3ccccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O	299845853	KGSVGKZPVAVPPG-CRHJVWKJSA-N	478.483	2.619	10	1	JFCF	
CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(O)cc3O)nn2)CC1	96285705	VPLCTYGZIHXJNH-UHFFFAOYSA-N	465.601	2.808	10	1	JFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C3)O1	13396903	LKCOZWLUAKSRQM-BTPUUTEISA-N	452.415	2.693	10	1	JFCF	biogenic
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](N)C[C@@H](C)O1	27526863	UTXTXCVQYWYXAD-DDLWTVBGSA-N	495.528	2.943	10	1	JFCF	
COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(c32)O[C@H](c2ccc(O)c(O)c2)[C@H](O)C4)ccc1O	238786788	MNORVMTUMRZQKH-SGZOZZLJSA-N	466.442	2.996	10	1	JFCF	
COc1cc2c3c(c1)O[C@]1(C(=O)c4c(O)cc(O)cc4O[C@H]1c1cc(O)c(O)c(O)c1)[C@@H](C2)C3=O	587452550	DYJCQUBXFDIOOX-GJULRBOBSA-N	478.409	2.726	10	1	JFCF	
CC(C)c1nn(C)c2c1[C@]1(NCC2)C(=O)[C@@H]([C@H]2C(=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21	962920264	RKWBMGZDFQIZQL-CGQTXMLISA-N	495.535	2.579	10	1	JFCF	
CC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)[C@H](O)[C@@H]1C(C)(C)CCC[C@]21C	2356461709	QVKYOXKEMIZOQC-WMTXJRDZSA-N	464.511	2.654	10	1	JFCF	
COc1ccc(O)c([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963686900	MGNYNEVAIAFTJC-FIXSFTCYSA-N	462.502	2.604	10	1	JFCF	
O=C(C[C@@H](O)CCc1ccc(O)c(O)c1)O[C@H]1Cc2cc(O)c(O)cc2O[C@H]1c1ccc(O)c(O)c1	26247163	DHGAFTWGIMGXOX-DTNWAODDSA-N	498.484	2.892	10	1	JFCF	
OC/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2	33833121	VFRNUFCAUUHPDI-KRVGCVIGSA-N	494.496	2.850	10	1	JFCF	biogenic,in-vitro
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CN(C)c3ccc(OC)cc3)nn2)[C@H]1NC(C)=O	1857588952	MESFOZNZPIIOJE-RBZQAINGSA-N	485.585	2.957	10	1	JFCF	
COc1cc2c3c(n(CCCN4CCC[C@H](O)C4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	35064636	HFAMICGWCKPRLI-HNNXBMFYSA-N	492.528	2.806	10	1	JFCF	
Cc1c(O)cc(C(=O)O)cc1Oc1c(O)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43	238770506	AIIOGRXIQRIXPA-UHFFFAOYSA-N	468.326	2.817	10	1	JFCF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95859565	AMJJCKBOWHOXQT-IUKKYPGJSA-N	460.619	2.947	10	1	JFCF	
Cc1ccc(CN2C(=O)[C@H]([C@@H]3SC(=S)N(CCS(=O)(=O)O)C3=O)c3ccccc32)cc1	28863721	YMSZJGORURCXOE-ROUUACIJSA-N	476.601	2.742	10	1	JFCF	
C[C@@H](SCCO)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2SCCO	38659879	VNCLNAPVNKWICE-PCNJBDGFSA-N	470.565	2.557	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95850140	MBHGKJGFOSPGKL-GAKIBJFNSA-N	469.582	2.833	10	1	JFCF	
CO[C@H]1[C@@H]([C@H](CC(N)=O)N(Cc2ccccc2O)C(=O)Nc2ccc(C)cc2)O[C@@H]2OC(C)(C)O[C@H]12	103296700	VPHWNKLLWCOESM-GPDNFFQDSA-N	499.564	2.870	10	1	JFCF	
COc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2	199073834	YNUCVHDPBKKFBD-DENIHFKCSA-N	472.402	2.536	10	1	JFCF	
COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(O)cc(O)cc4O[C@H]1c1cc(O)c(O)c(O)c1)[C@@H](C2)C3=O	587452545	DYJCQUBXFDIOOX-AIEPJNLLSA-N	478.409	2.726	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(N(C)C)cc2C1=O	95848159	NFPWWRWEUOWYBE-XVTZWQNCSA-N	498.580	2.865	10	1	JFCF	
COc1cc2c(cc1O)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN1CCOCC1)C2=O	299853366	JIELSVFWXDZXSK-UHFFFAOYSA-N	465.462	2.558	10	1	JFCF	
Nc1ccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1	4201969	ZSGJTADBKGWFFT-LADGPHEKSA-N	459.550	2.608	10	1	JFCF	
COC(=O)C[C@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	15112716	QNAHIWNQXWCADO-SALVZIAXSA-N	484.457	2.652	10	1	JFCF	biogenic
Cc1ccc(CN2C(=O)[C@@H]([C@@H]3SC(=S)N(CCS(=O)(=O)O)C3=O)c3ccccc32)cc1	101098749	YMSZJGORURCXOE-MSOLQXFVSA-N	476.601	2.742	10	1	JFCF	
CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)c3cccc4nsnc34)c3ccccc32)CC1	49035212	XLFYBBFQPXGDRB-QGZVFWFLSA-N	471.608	2.536	10	1	JFCF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587447895	ACNCLFWJUTVECH-KBOJRLNKSA-N	462.410	2.863	10	1	JFCF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95826496	AULWKOGNKWVKDZ-MHPIHPPYSA-N	483.609	2.732	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95826239	NUQLUNTVVQHOLK-GLDPYIMESA-N	474.646	2.876	10	1	JFCF	
CC[C@@H]1CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O[C@@H]4C[C@H](N)[C@H](O)[C@H](C)O4)c2C3=O)C1	13379073	GMELFDQPUZSJEE-NYEBIEFMSA-N	465.502	2.525	10	1	JFCF	biogenic
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CP(=O)(OCC)OCC)C1	4229606	BPKLJRRHRDODFH-UXHICEINSA-N	469.519	2.937	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(N(C)C)cc2CC1=O	95826194	VAKWQMKHOINUIK-UYXZNNOOSA-N	483.609	2.762	10	1	JFCF	
COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1	9490056	KXBNNKBMGSVPOH-UHFFFAOYSA-N	477.569	2.796	10	1	JFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)O1	14926804	LKCOZWLUAKSRQM-MSVHQQNVSA-N	452.415	2.693	10	1	JFCF	biogenic
CCOC(=O)C(=O)C[C@]1(c2ccccc2O)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962692441	DYPRUBVWRHSFKM-IIBYNOLFSA-N	469.387	2.915	10	1	JFCF	
COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/N2C(=O)CN(C)C2=O)c1O	209566007	NCLWBEJHEFZLBO-VOTSOKGWSA-N	469.566	2.850	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95847402	GPPKFMUWSJEKJP-ZMPRRUGASA-N	487.601	2.670	10	1	JFCF	
CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccc(F)cc4)on3)c(O)nc2=O)C[C@@H]1N=[N+]=[N-]	473089032	JZOPKVSKYUFZLD-CGTJXYLNSA-N	456.390	2.940	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95838143	GPPKFMUWSJEKJP-XCGNWRKASA-N	487.601	2.670	10	1	JFCF	
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4C)n3)c2)CC1	73219127	HGBZKLOZYQAERY-UHFFFAOYSA-N	475.475	2.975	10	1	JFCF	in-vitro
COc1cc2c([C@@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c(C)n(C)c2cc1Br	963206615	PWYDOPSOPMPDPM-HZUJVAHNSA-N	498.381	2.828	10	1	JFCF	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(O)c(O)c(O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	299823104	DHSUIEUPKVGDIZ-WSDUQJHMSA-N	486.933	2.569	10	1	JFCF	
CCC[C@H](CO)C[C@@H](O)C[C@H](CCc1cc(CN2CCCC2=O)c(O)c(OC)c1)OC(C)=O	2356460077	IQGOBSYTKZVUGB-NNWRFLSQSA-N	465.587	2.937	10	1	JFCF	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	299831799	SCRLKHKDVUWPMH-ZMUHTPIZSA-N	470.934	2.863	10	1	JFCF	
COc1cc(CC[C@@H](O)[C@@H](CC2=CCNC(N)=C2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O	2356804110	AASVTHHJEAAQSU-WOJBJXKFSA-N	498.576	2.652	10	1	JFCF	
COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(=O)NCc4ccco4)cc3)CC2)cc1	1324997	UDLNLTNQIHGGRP-UHFFFAOYSA-N	455.536	2.729	10	3	JFCF	
CN1CCN(c2ccc(CNC(=O)[C@]3(C)Cc4c(-c5ccc(C(N)=O)cc5)ccnc4O3)cc2)CC1	61898158	JJNKGVWCBZNHKP-NDEPHWFRSA-N	485.588	2.609	10	3	JFCF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)[C@H](C)O)cc1	586934331	GAOBNBAHZOTKMA-ZSEKCTLFSA-N	491.525	2.747	10	1	JFCF	
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1C[C@@H]1O[C@@H]3C(=O)O[C@H](c4ccoc4)[C@]4(C)C(=O)C(=O)[C@@H]2[C@]1(C)[C@@H]34	2356603152	ZVGIEIABXXPBMC-HYPMBFAZSA-N	498.528	2.586	10	1	JFCF	
COc1cc(C2=NN(C(=O)COC(C)=O)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)ccc1O	64380895	GVLHXZZHQUJIHR-KRWDZBQOSA-N	458.467	2.667	10	1	JFCF	
OCC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](CO)O3)[C@H](CO)O2	2356557280	IKMBURJDYFYECV-GWMMUDDPSA-N	494.496	2.850	10	1	JFCF	
O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(O)cc3c(c2O1)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O3	28972935	AKZBEMDOKOHIFM-IBUUURQNSA-N	452.415	2.693	10	1	JFCF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)[C@@H](C)O)cc1	586934328	GAOBNBAHZOTKMA-ASSNKEHSSA-N	491.525	2.747	10	1	JFCF	
COc1cc(C)cc2c(O)c3c(cc12)C(=O)c1c(ccc([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c1O)C3=O	2356788983	CSZSTTBZFCCKPA-HWAATNDRSA-N	464.470	2.915	10	1	JFCF	
Cc1c([C@@H](N)C(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1	95580457	GCBUIHJFEOFNFQ-JOCHJYFZSA-N	460.527	2.921	10	1	JFCF	
COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@H](NCc4ccc(N(C)C)cc4)CO[C@H]23)n1	2356832045	JTABRVFXTCIOAS-WMMXXEOUSA-N	461.566	2.955	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95848609	MBHGKJGFOSPGKL-ATLLOTDBSA-N	469.582	2.833	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95853067	MBHGKJGFOSPGKL-YYULODDRSA-N	469.582	2.833	10	1	JFCF	
CN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(=NC(=O)NCCC[N+](C)(C)C)n3C)cc1	377844260	FFSXHGQURYDFCL-IXCIWWMZSA-O	459.618	2.751	10	1	JFCF	
COc1ccc(N2CCN(c3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)CC2)cc1	20663368	KPVWJGVPAQQAKL-UHFFFAOYSA-N	465.533	2.926	10	1	JFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21	587414664	WUBAXNPDIBAVNT-XUZZJYLKSA-N	465.414	2.669	10	1	JFCF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCOCC1)c1ccc(Br)cn21	1772602475	HROUIDABOXUVGO-UHFFFAOYSA-N	498.333	2.751	10	1	JFCF	
COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1	29124663	KCKWBDPWXNMHNS-CALCHBBNSA-N	458.584	2.809	10	1	JFCF	
CN(C)CCNc1cc(O)c2c(c1O)C(=O)c1ccccc1[C@]21N[C@H](C(=O)O)Cc2cccc(F)c21	962923665	ROMFODQOKLVFPH-UZTOHYMASA-N	491.519	2.646	10	1	JFCF	
C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1	27200224	OWYUAWZVZOVGHB-CQSZACIVSA-N	492.502	2.825	10	1	JFCF	
OC/C=C/c1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2	33833122	VFRNUFCAUUHPDI-VPGNMDRPSA-N	494.496	2.850	10	1	JFCF	biogenic,in-vitro
CC1=NN(C(=O)c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1	101305362	VPHQWEXBHGIBGV-GEJZQBIKSA-N	463.479	2.788	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(N(C)C)cc2C1=O	95853166	MBHGKJGFOSPGKL-FUMQJTLXSA-N	469.582	2.833	10	1	JFCF	
O=C(c1ccc[n+]([O-])c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)cc1	166302741	VQBJQDJWFYBJQV-UHFFFAOYSA-N	473.938	2.842	10	1	JFCF	
Oc1cc(CNC(=S)/C=C/c2ccc(O)c(O)c2I)cc(O)c1O	96172818	CXMXTHXJRIBGST-DUXPYHPUSA-N	459.261	2.950	10	1	JFCF	
CC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)[C@H](O)[C@@H]1C(C)(C)CCC[C@@]21C	2356461711	QVKYOXKEMIZOQC-ZDXQCDESSA-N	464.511	2.654	10	1	JFCF	
COc1cc2c(cc1OC)-c1c(c3cc(OC)c(OC)cc3c(=O)n1CCCNCCCCO)C2=O	27194359	RVPOLWBWOSVUJJ-UHFFFAOYSA-N	496.560	3.000	10	1	JFCF	
CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(OC[C@H]3CCOC3)nc2s1	169340153	FAJQXGVDBLDGJE-AWEZNQCLSA-N	473.555	2.723	10	1	JFCF	
COc1cc(CC[C@H](O)[C@@H](CC2=CCNC(N)=C2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O	2356804108	AASVTHHJEAAQSU-UXHICEINSA-N	498.576	2.652	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(N(C)C)cc2CC1=O	95832805	NUQLUNTVVQHOLK-YDIMBITNSA-N	474.646	2.876	10	1	JFCF	
CC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc2c(c1O)CN([C@@H](CC(=O)O)C(=O)O)C2=O	2356712051	NZNOTOIOKOCXIB-KRWDZBQOSA-N	499.472	2.723	10	1	JFCF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(N(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95859406	NBWNUKSNSCWHKW-YDIMBITNSA-N	489.638	2.602	10	1	JFCF	
OCC=Cc1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2	2356597126	VFRNUFCAUUHPDI-FPCALVHFSA-N	494.496	2.850	10	1	JFCF	
O=C(O)CN(Cc1nc2ccccc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587195210	CLZABSUBWYEQPS-UHFFFAOYSA-N	457.442	2.836	10	1	JFCF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4cc(O)c(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587455150	JXBHHKXJOSBCCU-QNPTVLGTSA-N	478.409	2.569	10	1	JFCF	
CC(=O)OCCN(CCOC(C)=O)c1ccc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1	963034146	QOIACTDJICQBBP-FNZWTVRRSA-N	465.550	2.762	10	1	JFCF	
COc1ccc(N2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)[C@H](C)C2)cc1	1857618776	NMMVAURPUXRBDO-GOSISDBHSA-N	459.568	2.640	10	1	JFCF	
CCN(CC)CCNC(=O)[C@]1(CC)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	40895453	DNYAFFZPLFLUEH-AREMUKBSSA-N	460.534	2.659	10	1	JFCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCNc2ccnc3cc(Cl)ccc23)c1=O	84690759	XCBMFEORUZCDML-IPMKNSEASA-N	471.905	2.591	10	1	JFCF	
O=C(O)CN(Cc1nc2ccc(O)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587195518	FOPXRFVZKKKWJB-UHFFFAOYSA-N	473.441	2.542	10	1	JFCF	
COc1cccc2cc3c(nc12)[C@H](c1ccc(N2CCOCC2)c(S(C)(=O)=O)c1)NCC3	963029351	CIQQYRIUUXOXIA-QHCPKHFHSA-N	453.564	2.719	10	1	JFCF	
O=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)c4ccc(OC(F)F)cc4)CC3)cc2)C(=O)N1	95572182	ZGNWUBFFSBCIPI-UHFFFAOYSA-N	485.443	2.721	10	1	JFCF	
NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1	15936240	AQOPOCQGSPMDTL-HXUWFJFHSA-N	474.521	2.663	10	3	JFCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(c2nc3cc(Cl)cc(Cl)c3[nH]2)C[C@H]1O	587948520	QFTKEKWXSLEPEX-UEZAWEACSA-N	495.315	2.609	10	1	JFCF	
O=C(O)C[C@H]1CCN(Cc2ccccc2O)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356637036	FDOJDEODULYEDE-JFYQVNSESA-N	465.594	2.976	10	1	JFCF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95859541	MBHGKJGFOSPGKL-DPOKWSEZSA-N	469.582	2.833	10	1	JFCF	
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CN3CCc4cc(O)c(O)cc4C3)c(O)cc(O)c12	95592580	FJEWBTRRGUDBDR-UHFFFAOYSA-N	479.441	2.958	10	1	JFCF	
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1[C@H]1C[C@@]3(C)[C@@H]2C(=O)C(=O)[C@]2(C)[C@H](c4ccoc4)OC(=O)[C@H](O1)[C@@H]23	2356538202	VJWOOQKGMNZSNI-JKYSDPPYSA-N	498.528	2.586	10	1	JFCF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CP(=O)(OCC)OCC)C1	4229607	BPKLJRRHRDODFH-PMACEKPBSA-N	469.519	2.937	10	1	JFCF	
CN(C)C[C@@H]1CC[N+]2=C(C1)/C(=C1\C(=O)NC(=O)\C1=C1\C=[N+](C)c3ccccc31)c1ccccc12	103548413	OYDDKWPGAIBVKO-KKCJMQPOSA-O	452.558	2.979	10	1	JFCF	in-vitro
COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)ccc1O	14436173	ZQUCIEABYDEGHK-IRLDBZIGSA-N	456.403	2.831	10	1	JFCF	biogenic
CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccn4)S3(=O)=O)c(F)c2)CC1	1857590903	DAQCSXLQFJKHKR-GAJHUEQPSA-N	460.575	2.945	10	1	JFCF	
CC(C)c1nn(C)c2c1[C@]1(NCC2)C(=O)[C@H]([C@H]2C(=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21	962920272	RKWBMGZDFQIZQL-RLCGNTSFSA-N	495.535	2.579	10	1	JFCF	
COC(=O)[C@H](C)[C@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2	2356376907	ZPUIXFMGILFUFN-YGXRACECSA-N	498.484	2.898	10	1	JFCF	
Cc1cc2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2c(C)n1	587196828	XQPCQAOVSWUORG-UHFFFAOYSA-N	486.484	2.848	10	1	JFCF	
C[N+](C)(C)CCC(=O)Nc1ccc(NC(=O)CC[N+](C)(C)C)c2c1C(=O)c1ccccc1C2=O	13556235	WFELVENOXAZADE-UHFFFAOYSA-P	466.582	2.532	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95853677	NFPWWRWEUOWYBE-OJLQRUNKSA-N	498.580	2.865	10	1	JFCF	
CCCc1ccccc1NC(=O)[C@H](CO)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1	82161152	MKLDKDDHTSNMGD-IZILLXMLSA-N	469.588	2.857	10	1	JFCF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95860923	FJGZHPFXFFYSRN-XFAGBWLFSA-N	469.582	2.803	10	1	JFCF	
Cc1oc2c(c1C(=O)Oc1cccc(-c3cn(CCCO)nn3)c1)C(=O)c1ncccc1C2=O	1857751532	GGOQUHIMSMXYCP-UHFFFAOYSA-N	458.430	2.619	10	1	JFCF	
CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(OC[C@@H]3CCOC3)nc2s1	169340152	FAJQXGVDBLDGJE-CQSZACIVSA-N	473.555	2.723	10	1	JFCF	
CN1C(=O)C[C@H]2CN[C@]3(c4cccc1c42)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c13	963033156	PYUXBLOKHYPCPE-WHDAMIPWSA-N	456.454	2.686	10	1	JFCF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	4202175	PQJCRQHGQNMJDX-GOTSBHOMSA-N	482.581	2.598	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95853770	ABTIQNBQOPCZIO-WIEQDCTASA-N	473.574	2.741	10	1	JFCF	
Nc1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(C[C@H](NC(=O)C(F)(F)F)C(=O)O)cc1	169324851	IQYKYWGTVYXJPE-OLMMQFJWSA-N	460.390	2.605	10	1	JFCF	
Cn1c(=O)nc(O)c2c1nc(N=Nc1c(O)[nH]c3ccccc13)n2C[C@H](O)COc1ccccc1	617980746	JCLWHVSSSWUYLO-ZDUSSCGKSA-N	475.465	2.878	10	1	JFCF	
CC(=O)Nc1ccc2c3c(n(CCCN4CCOCC4)c(=O)c2c1)-c1cc2c(cc1C3=O)OCO2	138134786	ONGHYHDFTPSXRQ-UHFFFAOYSA-N	475.501	2.622	10	1	JFCF	
N=C(N)NCCS(=O)(=O)Nc1ccc(Nc2c3ccc(N)cc3nc3ccc(N)cc23)cc1	26838211	RVZGOLNAVICUMJ-UHFFFAOYSA-N	464.555	2.521	10	1	JFCF	
COC(=O)[C@H](C)[C@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2	2356376904	ZPUIXFMGILFUFN-FNDPHYOYSA-N	498.484	2.898	10	1	JFCF	
O=C(O)C[C@@H]1CCN(Cc2ccccc2O)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356637034	FDOJDEODULYEDE-FBPBVXOASA-N	465.594	2.976	10	1	JFCF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	4202173	PQJCRQHGQNMJDX-XZOQPEGZSA-N	482.581	2.598	10	1	JFCF	
Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCNCC3)ccc2OC(F)(F)F)n1	73239904	NWYFEBANPAQUIZ-UHFFFAOYSA-N	461.448	2.633	10	1	JFCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(N3CCOCC3)cc2)(C(O)O)N1	587775753	UQCNGGDLLPDNFI-LRTDBIEQSA-N	451.336	2.513	10	1	JFCF	
COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)cc(OC)c1O	14436181	QAXISZJBSORHRN-OFNKIYASSA-N	486.429	2.839	10	1	JFCF	biogenic
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(CN3CCOCC3)c(O)c(CN3CCOCC3)c1)O2	587397509	BIDHNLDPMWQPHP-XMMPIXPASA-N	467.566	2.654	10	1	JFCF	
COC(=O)CCCCCNC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1	28875251	NZWJVXYPJYJQQV-YVWYTEFXSA-N	487.505	2.526	10	1	JFCF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@@H](n2nc(-c3ccccc3)oc2=S)[C@@H]1OC(C)=O	2178320261	UHAVKBKQDRLGFS-OGJJZOIMSA-N	491.482	2.875	10	1	JFCF	
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1[C@H]1C[C@@]3(C)[C@@H]2C(=O)C(=O)[C@]2(C)[C@H](c4ccoc4)OC(=O)[C@@H](O1)[C@H]23	2356538201	VJWOOQKGMNZSNI-HCDCLKSKSA-N	498.528	2.586	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	70463054	GPPKFMUWSJEKJP-MCFFVMPBSA-N	487.601	2.670	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(N(C)C)cc2CC1=O	95755205	NUQLUNTVVQHOLK-IMWIBFENSA-N	474.646	2.876	10	1	JFCF	
CC(C)CN(Cc1ccc(N2CCS(=O)(=O)CC2)cc1)S(=O)(=O)Cc1ccccc1	224296928	AYJATBXGTYNDDG-UHFFFAOYSA-N	450.626	2.909	10	1	JFCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(N3CCOCC3)cc2)(C(O)O)N1	587774028	LOOKSCIRWFNUPJ-ASSNKEHSSA-N	451.336	2.513	10	1	JFCF	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2c(O)cc4c(c2C3=O)C(=O)C[C@@](C)(O)C4)CC[C@H]1N(C)C	2356379455	VIDCXRXOWFCBBI-JVFRPBPFSA-N	479.529	2.923	10	1	JFCF	
COc1cc(CC[C@H](O)[C@@H](CC2=C[C](N)NC=C2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O	2356831700	XAIDTDNALQSSDJ-UXHICEINSA-N	497.568	2.814	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(N(C)C)cc2C1=O	95860401	FJGZHPFXFFYSRN-YTZAWJCFSA-N	469.582	2.803	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95662311	ABTIQNBQOPCZIO-PDSXEYIOSA-N	473.574	2.741	10	1	JFCF	
CN[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1	96933130	IEBBXKRPOHUMBP-SBMCHUFISA-N	474.773	2.719	10	1	JFCF	
COCCOc1ccc(N2CCN(CCSc3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1	40410849	JAAZMFLAXXMDNB-UHFFFAOYSA-N	495.609	2.906	10	1	JFCF	
COc1cc2c3c(n(CCCN4CCCNCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	35064648	UTQWGRHDYWXDRN-UHFFFAOYSA-N	491.544	2.644	10	1	JFCF	
CC(=O)N1CCN(c2ccc(CN3C[C@H](C)OC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1	206885596	KKPFRRKOLHWVLL-MHECFPHRSA-N	475.586	2.786	10	1	JFCF	
COc1cc(Cn2c(C)c(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc(OC)c1OC	473109849	TZHGGUJWJCWWMQ-UHFFFAOYSA-N	465.531	2.938	10	1	JFCF	
CC(C)CNCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CNCC(C)C)ccc1C2=O	40429839	BTABHVPIAAKKHL-UHFFFAOYSA-N	464.566	2.830	10	1	JFCF	in-vivo
CC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)CCC[C@@]21C	2356613709	VMYVMFJCNVGPSZ-UPVQGACJSA-N	462.495	2.863	10	1	JFCF	
COc1ccc(O)c([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963686903	MGNYNEVAIAFTJC-WPFOTENUSA-N	462.502	2.604	10	1	JFCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)N1	587840075	IAMAJIFUZYCMGQ-QFWYVNQISA-N	492.253	2.703	10	1	JFCF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	4229524	RCAMYYKPIGTQRB-RPWUZVMVSA-N	496.608	2.988	10	1	JFCF	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)C[C@@H](C)O1	253691526	UTXTXCVQYWYXAD-YEKYJYDZSA-N	495.528	2.943	10	1	JFCF	
C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCNC(=O)CCN)cc2)c2ccccc21	26846977	VMJNPCKSVDNEFJ-UHFFFAOYSA-O	478.598	2.768	10	1	JFCF	
CC1=NN(C(=O)CC(=O)NC(=O)/C=C\c2ccccc2)C(=O)[C@H]1/N=N/c1ccc([N+](=O)[O-])cc1	102937846	MAOPWWYONTVTMB-NNQLVNTDSA-N	462.422	2.538	10	1	JFCF	
OC/C=C/c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)O2	1911570725	SRTRBVLWPASQGV-DICGDYNJSA-N	494.496	2.850	10	1	JFCF	
CN1CCN(CCCCCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC1	209369034	HBAMPDHINXNULC-UHFFFAOYSA-N	466.534	2.838	10	1	JFCF	
O=C(O)CN(Cc1nc2cccc(O)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587195015	ATGGFJFZJMJCIJ-UHFFFAOYSA-N	473.441	2.542	10	1	JFCF	
COc1cc(CC[C@H](O)[C@H](CC2=CCNC(N)=C2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O	2356804107	AASVTHHJEAAQSU-PMACEKPBSA-N	498.576	2.652	10	1	JFCF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)N1	587843800	USFINKFYUPWSOM-SGWXMTNESA-N	492.253	2.703	10	1	JFCF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587447899	ACNCLFWJUTVECH-NRSLUSSRSA-N	462.410	2.863	10	1	JFCF	
CCOC(=O)C[P@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OC1CCCCC1	27189940	IARBXRAXRCXGEB-FIVIKXMGSA-N	499.461	2.934	10	1	JFCF	
CN[C@@H]1C[C@H](c2c(O)c3c(c4c(O)cc(C)cc24)C(=O)c2cccc(O)c2C3=O)O[C@H](C)[C@H]1O	143594437	ZVIQDPQQFMVLGU-XTCBYOQUSA-N	463.486	2.839	10	1	JFCF	
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(c32)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C4)ccc1O	2356482384	MNORVMTUMRZQKH-KTFOVYJUSA-N	466.442	2.996	10	1	JFCF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCOCC1)c1c(Cl)cccn21	1857747176	SKFMSMSWTLYMJL-UHFFFAOYSA-N	453.882	2.642	10	1	JFCF	
CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)CS[C@H]1c1cccc([N+](=O)[O-])c1)CCCC2	98083730	KHHDDYFZANXZQZ-IBGZPJMESA-N	496.592	2.826	10	1	JFCF	
COc1cc2c3c(n(CCCN4CCC(N)CC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	35064645	UYXWPAVDMZXXKG-UHFFFAOYSA-N	491.544	2.772	10	1	JFCF	
COc1cc2c3c(c1)O[C@]1(CC4(CCN(C(C)=O)CC4)Oc4c1ccc(O)c4O)[C@@H](C2)C3=O	587445947	ZJEIGIBSODRTPA-GKVSMKOHSA-N	451.475	2.913	10	1	JFCF	
CCOC(=O)c1c2c(n3ccc(NC(=O)CCN4CCCC4)cc13)C(=O)c1ncccc1C2=O	1857633873	YKTXADZTPSHAEX-UHFFFAOYSA-N	460.490	2.711	10	1	JFCF	
COc1cc(O)c(-c2c(CO)cc3c(c2O)C(=O)c2c(O)cccc2C3=O)c(O)c1C(C)=O	2356589071	REUQNMRLKPMBFN-UHFFFAOYSA-N	450.399	2.655	10	1	JFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21	587414665	WUBAXNPDIBAVNT-ZJSXRUAMSA-N	465.414	2.669	10	1	JFCF	
CCOC(=O)C[P@@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OC1CCCCC1	27189924	IARBXRAXRCXGEB-SBSZNAOQSA-N	499.461	2.934	10	1	JFCF	
CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=N/C(=O)OCc4ccccc4)c(C)c(O)c3N1C[C@@H]1N[C@@H]12	53151223	AXGBSUCVULPQGO-QKKCJLRLSA-N	483.481	2.522	10	1	JFCF	
COc1cc(CC[C@@H](O)[C@H](CC2=CCNC(N)=C2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O	2356804109	AASVTHHJEAAQSU-VQTJNVASSA-N	498.576	2.652	10	1	JFCF	
CN(C)C(=O)c1ccc2c(c1)[C@@]1(C=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c31)NCC2	962924590	KZGIAWTZCSUTHW-AREMUKBSSA-N	476.485	2.739	10	1	JFCF	
COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(CN)c(C(=O)O)c1O)CC2	2356325376	OBYRGISJWBDERZ-UHFFFAOYSA-N	491.452	2.524	10	1	JFCF	
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(c32)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C4)ccc1O	2356482385	MNORVMTUMRZQKH-SLXPHNIWSA-N	466.442	2.996	10	1	JFCF	
C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+](C)(C)C)ccc1C2=O	13556252	CZLLJOGIRSBMQN-UHFFFAOYSA-P	466.582	2.532	10	1	JFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	587413983	UVPVZSUQNQRBNB-DNQXCXABSA-N	465.414	2.826	10	1	JFCF	
O=C(O)CN(Cc1nc2cc3cn[nH]c3cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587196889	YJPCWUSZECOJHO-UHFFFAOYSA-N	497.467	2.713	10	1	JFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	587413984	UVPVZSUQNQRBNB-RPWUZVMVSA-N	465.414	2.826	10	1	JFCF	
Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O	27331209	JNYMRYXWUVNWPM-ISLYRVAYSA-N	465.764	2.833	10	1	JFCF	
COc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O	66104517	CEXLPAFKWSVHSK-IFMALSPDSA-N	456.403	2.831	10	1	JFCF	
N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc(N)cc3nc3ccc(N)cc23)cc1	26842867	AGENIIVHTXLDTB-UHFFFAOYSA-N	478.582	2.911	10	1	JFCF	
O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)O1	14926802	LKCOZWLUAKSRQM-BIGSBDRZSA-N	452.415	2.693	10	1	JFCF	
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2CO)nc2c1CCN2	221705256	QZZIHNRXTQYUSB-UHFFFAOYSA-N	475.553	2.620	10	1	JFCF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H](c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587447901	ACNCLFWJUTVECH-RJZKYMFLSA-N	462.410	2.863	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95820753	VAKWQMKHOINUIK-LJKQEARRSA-N	483.609	2.762	10	1	JFCF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)[C@H](C)O)cc1	586934330	GAOBNBAHZOTKMA-YEJXKQKISA-N	491.525	2.747	10	1	JFCF	
CC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]21C	2356461710	QVKYOXKEMIZOQC-WPFOTENUSA-N	464.511	2.654	10	1	JFCF	
C[C@@]12CC(=O)c3c(cc(O)c4c3C(=O)c3cccc(O)c3C4=O)C1=Nc1cc(C(N)=O)ccc1O2	14610933	RWSOSPPPYKHFRJ-AREMUKBSSA-N	468.421	2.830	10	1	JFCF	biogenic
Cc1cc2c(cc1F)[C@]1(NCC2)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)c(O)c(O)c21	962094542	TUNHJHFIHZQOFN-ISKFKSNPSA-N	453.422	2.754	10	1	JFCF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)NCCN1CCCC1)c1ccc(Br)cn21	72118817	FIXAMMCZAOBUBH-UHFFFAOYSA-N	467.323	2.698	10	1	JFCF	
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)[C@H](O)CCCc1ccc(O)c(O)c1	238745675	HTRDCDOLHCJPEC-NGXZDTIWSA-N	498.484	2.892	10	1	JFCF	
O=C1c2c(O)cccc2C(=O)c2c1c(O)cc1nc(N3CCN(CCN4CCCC4)CC3)sc21	299823840	BEKMUPMCJIONJT-UHFFFAOYSA-N	478.574	2.701	10	1	JFCF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CP(=O)(OCC)OCC)C1	4229604	BPKLJRRHRDODFH-WOJBJXKFSA-N	469.519	2.937	10	1	JFCF	
OC/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O3)[C@@H](CO)O2	95912378	IKMBURJDYFYECV-ALMQMIPOSA-N	494.496	2.850	10	1	JFCF	biogenic,in-vitro
O=C1c2ccccc2C(=O)c2c1ccc1nc(Cn3cc(I)c(C(=O)O)n3)[nH]c21	587186220	VAXDHSWNUNHHOB-UHFFFAOYSA-N	498.236	2.886	10	1	JFCF	
COc1cc2c3c(c1)O[C@@]1(c4ccc(O)cc4O[C@H](c4cc(O)c(O)c(O)c4)[C@H]1O)[C@@H](C2)C3=O	587449339	OPPZWBCGOSSWJB-XFNHXJTKSA-N	464.426	2.655	10	1	JFCF	
Cc1cc(C)c2c(n1)nn1c(N)c(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)nnc21	49067215	AJLHMCPOEPOHSC-UHFFFAOYSA-N	463.457	2.899	10	1	JFCF	
C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)CC)C(=O)OC	101318409	QFMJKUUFXXEIGZ-ANTLQJRQSA-N	468.550	2.602	10	1	JFCF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	4229525	RCAMYYKPIGTQRB-ZEQRLZLVSA-N	496.608	2.988	10	1	JFCF	
COc1ccc(N2CCN(C(=O)C3CCC(Cn4c(=O)[nH]c5ccccc5c4=O)CC3)CC2)cc1	9529827	WNAUHNDAGFSWBA-UHFFFAOYSA-N	476.577	2.854	10	1	JFCF	
COc1ccc(N2CC[C@@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@H]32)cc1	653724967	AMIGTUQPTNLQHG-DYESRHJHSA-N	451.600	2.974	10	1	JFCF	
COc1cc2c(cc1O)-c1c(c3cc(OC)c(OC)cc3c(=O)n1CCCN1CCOCC1)C2=O	95572910	MKFHINAHSFBTBD-UHFFFAOYSA-N	480.517	2.667	10	1	JFCF	
Cc1ccnc2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc12	587194967	AGLWXLRCOMSAAQ-UHFFFAOYSA-N	472.457	2.540	10	1	JFCF	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccccc1	1413762	YWXDSKQZJXAVFZ-IAAPFODBSA-N	489.597	2.635	10	1	JFCF	
CC(C)CN(Cc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1	224302614	KOOGMTWQJLVJND-UHFFFAOYSA-N	479.668	2.756	10	1	JFCF	
CCOC(=O)C[P@@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OC1CCCCC1	27189935	IARBXRAXRCXGEB-SHBCETOJSA-N	499.461	2.934	10	1	JFCF	
CC(=O)N[C@@H]1C[C@H](c2c(O)c3c(c4c(O)cc(C)cc24)C(=O)c2cccc(O)c2C3=O)O[C@H](C)[C@H]1O	2356665341	CIRRCIZRHRGWRI-VVONKBJASA-N	491.496	2.756	10	1	JFCF	
Nc1c(S(=O)(=O)O)cc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O	1772638734	YVKRFSKUBIPTLX-UHFFFAOYSA-N	483.414	2.641	10	1	JFCF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(C=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)N1	962891163	CGOBSJPCVDYUOR-FYSMJZIKSA-N	451.406	2.924	10	1	JFCF	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2c(O)cc4c(c2C3=O)C(=O)C[C@](C)(O)C4)CC[C@@H]1N(C)C	2356379454	VIDCXRXOWFCBBI-JFKRWWPOSA-N	479.529	2.923	10	1	JFCF	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/SC(=S)N([C@H](Cc2ccccc2)C(=O)O)C1=O	70462952	XPOKUGJNRLQEMS-PQDJCJPTSA-N	455.473	2.814	10	1	JFCF	
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1[C@H]1C[C@@]3(C)[C@@H]2C(=O)C(=O)[C@]2(C)[C@H](c4ccoc4)OC(=O)[C@H](O1)[C@H]23	2356538203	VJWOOQKGMNZSNI-NBAXQXEVSA-N	498.528	2.586	10	1	JFCF	
COc1cccc([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c1O	19848480	JRTOHKDXBKZGGE-PBQROFAYSA-N	452.507	2.716	10	1	JFCF	
COc1cccc([C@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O	13147363	JRTOHKDXBKZGGE-OZAHESQGSA-N	452.507	2.716	10	1	JFCF	
CC(=O)Nc1ccc(O)c([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1	962974821	LNMRQGFVHDSNOR-YCRPNKLZSA-N	468.840	2.990	10	1	JFCF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(N(C)C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95859578	NBWNUKSNSCWHKW-AXHZCLLHSA-N	489.638	2.602	10	1	JFCF	
COc1c(O)cc(C(=O)O[C@@H]2Cc3cc(O)cc(O)c3O[C@@H]2c2ccc(O)c(O)c2)cc1O	238759442	BHRUNXQNECFIPT-TZIWHRDSSA-N	456.403	2.831	10	1	JFCF	
CC(C)CN(Cc1ccc(N2CCN(C(=O)C3(O)CC3)CC2)cc1)S(=O)(=O)Cc1ccccc1	147266915	HRVYGVNPNYMWTP-UHFFFAOYSA-N	485.650	2.848	10	1	JFCF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4cc(O)c(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587455149	JXBHHKXJOSBCCU-ONZOMOSCSA-N	478.409	2.569	10	1	JFCF	
CC[C@@]1(C(=O)NCCN2CCCCC2)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	40401265	ZLICISHXTZFAOY-HHHXNRCGSA-N	472.545	2.803	10	1	JFCF	
CC(C)(C)c1cccc2nc([C@]3(O)C[C@@H](O)[C@@H](OC(=O)/C=C\c4ccc(O)c(O)c4)[C@H](O)C3)[nH]c12	587949336	SFFGZVNPWOFBLT-ADQYLYPVSA-N	482.533	2.600	10	1	JFCF	
COc1cc(C=CC(=O)NCCCCNCCCNC(=O)C=Cc2ccc(O)c(O)c2)ccc1O	2356705662	YUUGXIVVDZSRNR-UHFFFAOYSA-N	483.565	2.531	10	1	JFCF	
CN(C)C1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)CC1	113090997	KWOWTRSUPBNRQY-RUZDIDTESA-N	491.615	2.663	10	1	JFCF	
Cc1ccc(S(=O)(=O)C2=c3nc4ccccc4cc3=C3C(=O)c4ccccc4C(=O)[C@H]32)cc1	102962280	OBVHXMPLYALSLH-QHCPKHFHSA-N	451.503	2.985	10	1	JFCF	
O=C(O)[C@@H]1[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc3c2[C@@H]1[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O3	2356603412	CEOHPXOXPDNILU-USWKJHDZSA-N	468.414	2.627	10	1	JFCF	
Cc1c([C@H](N)C(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1	95573545	LIXWOSZNRMANQZ-QFIPXVFZSA-N	460.527	2.921	10	1	JFCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)N1	587840077	IAMAJIFUZYCMGQ-WODJRTHDSA-N	492.253	2.703	10	1	JFCF	
CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C(=O)[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]23C)CO1	2356642810	VPLHMUJYUWLVNT-GNHXWLSQSA-N	480.554	2.515	10	1	JFCF	
CC(C)c1nn(C)c2c1[C@]1(NCC2)C(=O)[C@@H]([C@@H]2C(=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21	962920275	RKWBMGZDFQIZQL-WURXVLGASA-N	495.535	2.579	10	1	JFCF	
Nc1c(S(=O)(=O)O)cc(Nc2cccc(F)c2C(=O)O)c2c1C(=O)c1ccccc1C2=O	1772580740	ZWKKCBUYBTXINN-UHFFFAOYSA-N	456.407	2.872	10	1	JFCF	
O=C(C[C@H](O)CCc1ccc(O)c(O)c1)O[C@H]1Cc2cc(O)c(O)cc2O[C@H]1c1ccc(O)c(O)c1	26247172	DHGAFTWGIMGXOX-GCNYQIMJSA-N	498.484	2.892	10	1	JFCF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(C=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)N1	962891165	CGOBSJPCVDYUOR-UPCLLVRISA-N	451.406	2.924	10	1	JFCF	
COC(=O)Cc1ccc(OC[C@H](O)CN2CCN(c3cc(Cl)c(OC)cc3OC)CC2)cc1	1857643582	PXUMDRPFLZJZEQ-GOSISDBHSA-N	478.973	2.635	10	1	JFCF	
COc1cc(CC[C@@H](O)[C@@H](CC2=C[C](N)NC=C2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O	2356831702	XAIDTDNALQSSDJ-WOJBJXKFSA-N	497.568	2.814	10	1	JFCF	
CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)N[C@@H](CC[S@](C)=O)C(=O)O)cc2)cc1	13512760	ODHCHXIGNYCIAY-YXXPQYCUSA-N	452.558	2.668	10	1	JFCF	
CNC(=O)c1cc2c(NCCN(C)C)c3c(c(NCCN(C)C)c2s1)C(=O)c1ccccc1C3=O	40892365	AJJONCRHHPZQJO-UHFFFAOYSA-N	493.633	2.983	10	1	JFCF	
O[C@](CN1CCN(c2ccc(OCc3ccncc3)cc2)CC1)(Cn1cncn1)c1ccccc1	95556608	WWIJHYVQPUXGOA-HHHXNRCGSA-N	470.577	2.962	10	1	JFCF	
COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3cc(Cl)c(OC)cc3OC)CC2)cc1	1857643583	PXUMDRPFLZJZEQ-SFHVURJKSA-N	478.973	2.635	10	1	JFCF	
COc1cc2c3c(c1)O[C@]1(c4ccc(O)cc4O[C@H](c4cc(O)c(O)c(O)c4)[C@H]1O)[C@@H](C2)C3=O	587449328	OPPZWBCGOSSWJB-RJDNXHMNSA-N	464.426	2.655	10	1	JFCF	
CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CN=[N+]=[N-])C4)n3)cc2)CC1	169702085	SOSDIFUPXCOHIG-QGZVFWFLSA-N	459.558	2.884	10	1	JFCF	
COc1c(O)cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)cc1O	14436196	BMJHAAZDURGGSC-FPOVZHCZSA-N	472.402	2.536	10	1	JFCF	biogenic
Cc1c([C@@H](N)C(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1	103232545	QJLPOYOMVVGYGX-OAQYLSRUSA-N	491.497	2.747	10	1	JFCF	
O=S1(=O)CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1	147229892	MFWLTWBXNVYMCI-UHFFFAOYSA-N	494.532	2.955	10	1	JFCF	
CC=C1CN2CC[C@]34c5ccccc5N5[C@@H](C(=O)OC)[C@H]1C[C@H]2[C@@]53OC(=O)c1c4ccc(O)c1O	2356809347	AQFWYTNPVDQLGS-BXCFLSQASA-N	474.513	2.666	10	1	JFCF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)[C@@H](C)O)cc1	586934329	GAOBNBAHZOTKMA-LRTDBIEQSA-N	491.525	2.747	10	1	JFCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3nc(O)nc(O)c3I)[nH]c21	587181775	COYQMZVYYLXSSS-UHFFFAOYSA-N	484.209	2.811	10	1	JFCF	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](N)C[C@H](C)O1	58648641	UTXTXCVQYWYXAD-WTPVCQSKSA-N	495.528	2.943	10	1	JFCF	
CCCCC1(CCCC)OC(=O)[C@]2(C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1	45374140	LSEFZCFQWZKRDS-MPZULONYSA-N	478.538	2.927	10	1	JFCF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)N1	587843795	USFINKFYUPWSOM-MWAODPMSSA-N	492.253	2.703	10	1	JFCF	
Cc1cnc2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2c1	587195297	DDDYULCPPFEJIC-UHFFFAOYSA-N	472.457	2.540	10	1	JFCF	
COc1cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)ccc1O	14436175	ZQUCIEABYDEGHK-UNMCSNQZSA-N	456.403	2.831	10	1	JFCF	biogenic
COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C\c1nccn1C)C(=O)N3)CC2	103242126	UXBRVJKDXOQYFD-DEDYPNTBSA-N	473.533	2.927	10	1	JFCF	
Cc1cc([C@H]2C[C@@H](O)[C@@H](O)[C@@H](C)O2)c2cc3c(c(O)c2c1)C(=O)c1c(O)ccc(O)c1C3=O	238775056	LANUVBMMARYPKR-JOVSWZHJSA-N	450.443	2.612	10	1	JFCF	
COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2CC(=O)NCc1ccc2c(c1)OCO2	1857594605	XNAASYVWMFEOIS-UHFFFAOYSA-N	465.550	2.878	10	1	JFCF	
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(c32)O[C@@H](c2ccc(O)c(O)c2)[C@H](O)C4)ccc1O	2356482383	MNORVMTUMRZQKH-KBDMARMHSA-N	466.442	2.996	10	1	JFCF	
COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)O[C@@H]3O)CC2	13441404	PQRDWKDEWVPKGS-VWLOTQADSA-N	490.420	2.528	10	1	JFCF	
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1	13396910	LKCOZWLUAKSRQM-HITUBZBOSA-N	452.415	2.693	10	1	JFCF	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	299831798	SCRLKHKDVUWPMH-OLROSQPISA-N	470.934	2.863	10	1	JFCF	
CC1=C(C(N)=O)[C@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc([N+](=O)[O-])cc3)=NC2=N1	473135788	KYZAQXCNSDVSQB-IBGZPJMESA-N	465.539	2.940	10	1	JFCF	
CC(C)c1nn(C)c2c1[C@]1(NCC2)C(=O)[C@H]([C@@H]2C(=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21	962920269	RKWBMGZDFQIZQL-FONBTEPMSA-N	495.535	2.579	10	1	JFCF	
COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2)cc1	9490078	RWWCJONYWYADSM-LYWNTADJSA-N	457.530	2.969	10	1	JFCF	
CC(=O)Nc1ccc(O)c([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1	962974811	LNMRQGFVHDSNOR-BTYIYWSLSA-N	468.840	2.990	10	1	JFCF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)N1	587840074	IAMAJIFUZYCMGQ-MWAODPMSSA-N	492.253	2.703	10	1	JFCF	
COc1ccccc1-c1ccnc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NCc2ccc(N(C)C)cc2)n1	2356832044	JTABRVFXTCIOAS-MFYODDQASA-N	461.566	2.955	10	1	JFCF	
COc1cc2c3c(n(CCCN4CCC[C@@H](O)C4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	35064639	HFAMICGWCKPRLI-OAHLLOKOSA-N	492.528	2.806	10	1	JFCF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](c4cc(O)c(O)c(O)c4)Oc4cc(O)ccc41)[C@@H](C2)C3=O	587455283	LOFNKECSCYPAFB-RKPBBICVSA-N	462.410	2.863	10	1	JFCF	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@@](C)(O)CC(=O)O)c(O)c2C3=O)CC[C@@H]1N(C)C	2356734766	SRYOJNZDZIEUBQ-FDMPXZDCSA-N	497.544	2.812	10	1	JFCF	
COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@H]4[C@H]3C[C@@H](O)/C(C)=C/CC[C@@]3(C)O[C@H]43)CC2)cc1	299825579	DKUQLOJXIKCLGP-DCJWCVDYSA-N	456.583	2.624	10	1	JFCF	
Cc1c(/N=N/c2ccc(Cl)cc2)c(C)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=S)c1C#N	33493164	YPPXRESMIKWDBD-SKMAWDPLSA-N	464.931	2.747	10	1	JFCF	
Cc1ccc(S(=O)(=O)C2=c3nc4ccccc4cc3=C3C(=O)c4ccccc4C(=O)[C@@H]32)cc1	17219224	OBVHXMPLYALSLH-HSZRJFAPSA-N	451.503	2.985	10	1	JFCF	
O=C(Cc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)OCCN1C(=O)c2ccccc2C1=O	26502402	CSDFOQMGWNXYBJ-UHFFFAOYSA-N	491.588	2.966	10	1	JFCF	
O=C(O)[C@@H]1[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc3c2[C@@H]1[C@@H](O)[C@H](c1ccc(O)c(O)c1)O3	2356603411	CEOHPXOXPDNILU-HPAIXVDQSA-N	468.414	2.627	10	1	JFCF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O	43017473	XKGBUNYEHBIEOX-KRWDZBQOSA-N	491.452	2.935	10	1	JFCF	
COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCC(=O)O	13538958	CBSYHJDVKFRCMK-NVMNQCDNSA-N	455.492	2.655	10	1	JFCF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95822118	NUQLUNTVVQHOLK-JXQFQVJHSA-N	474.646	2.876	10	1	JFCF	
CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1	96284201	KRCMSHILTUKGTA-VYIQYICTSA-N	460.520	2.745	10	1	JFCF	
NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)cc1	473111734	BAJPHULJUAPUIW-OAHLLOKOSA-N	464.263	2.962	10	1	JFCF	
O=C(O)CN(Cc1nc2ccnc(Cl)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	587195269	CVDVBZUHTJWWGY-UHFFFAOYSA-N	492.875	2.885	10	1	JFCF	
O=C(O)C[C@H]1CCN(Cc2ccccc2O)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356637035	FDOJDEODULYEDE-FQOCKNPQSA-N	465.594	2.976	10	1	JFCF	
COc1ccc(N(C[C@H](O)CO)c2cc(-c3c[nH]c4ncc(-c5cnn(C)c5)cc34)nc(N)n2)cc1	169700744	DEOSNYWREMRRNA-SFHVURJKSA-N	486.536	2.503	10	1	JFCF	
CCC1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O	238738046	KURBZXMNPPHYKQ-WVHPJGMPSA-N	481.501	2.657	10	1	JFCF	
COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)cc1O	14436195	BMJHAAZDURGGSC-CTNGQTDRSA-N	472.402	2.536	10	1	JFCF	biogenic
CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CCN(c4ccccc4)S3(=O)=O)c(F)c2)CC1	169710356	MNHWQBOWTJMOER-SFHVURJKSA-N	460.575	2.840	10	1	JFCF	
COc1cc2c(c3c(O)cc(C)cc13)C(=O)c1ccc([C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)c(O)c1C2=O	2356323753	NDLLZHNWFWEGGG-MEFZTFAXSA-N	464.470	2.915	10	1	JFCF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95853142	MBHGKJGFOSPGKL-QJMRKGMQSA-N	469.582	2.833	10	1	JFCF	
COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H](C6)[C@@H]5C4=O)c3)CC2)cc1	195349377	RWWCJONYWYADSM-LFVIRAHLSA-N	457.530	2.969	10	1	JFCF	
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1C[C@@H]1O[C@@H]3C(=O)O[C@H](c4ccoc4)[C@]4(C)C(=O)C(=O)[C@@H]2[C@@]1(C)[C@H]34	2356603153	ZVGIEIABXXPBMC-IEAODYQOSA-N	498.528	2.586	10	1	JFCF	
CC(C)C[C@@H]1NC(=O)C[C@H]2[C@@H]3OC(C)(C)O[C@H]3c3cc4c(cc3N2C/C=C\COC1=O)OCO4	96911128	GPODDXHUTODUSM-WHCNJVHXSA-N	472.538	2.831	10	1	JFCF	
O=C(O)CCNC(=O)c1nc(-c2cncc(F)c2)c2ccc(=O)n(Cc3ccccc3)c2c1O	169710968	ZATQUYIQXJPOML-UHFFFAOYSA-N	462.437	2.556	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95835491	VAKWQMKHOINUIK-GNBJCERTSA-N	483.609	2.762	10	1	JFCF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccc(Cl)cc3)(c3cc(F)ccc3O)N2C(=O)[C@@H]2CCCN12	963215554	BBFGYJGHPAZABE-JXQFQVJHSA-N	466.900	2.958	10	1	JFCF	
Nc1c2cc3ccc2nc2ccc(cc12)OCCOCCOCCOCCOCCOCCO3	5940213	SDXHPEIUMMSVSM-UHFFFAOYSA-N	472.538	2.824	10	1	JFCF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95852676	ABTIQNBQOPCZIO-ZSDSOXJFSA-N	473.574	2.741	10	1	JFCF	
COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)C[C@@H]4CCCO4)c([N+](=O)[O-])c3)CC2)cc1	20663601	FXZZUOKSTNIBOH-FQEVSTJZSA-N	489.550	2.519	10	1	JFCF	
CCN(CC)CCNC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O	72116949	OCNCMLPQLLEJJT-UHFFFAOYSA-N	469.339	2.944	10	1	JFCF	
CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)CS[C@@H]1c1cccc([N+](=O)[O-])c1)CCCC2	98083731	KHHDDYFZANXZQZ-LJQANCHMSA-N	496.592	2.826	10	1	JFCF	
CC1=C(C(N)=O)[C@@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc([N+](=O)[O-])cc3)=NC2=N1	473135789	KYZAQXCNSDVSQB-LJQANCHMSA-N	465.539	2.940	10	1	JFCF	
COC(=O)c1ccc(CSC2=NC3=NC(C)=C(C(N)=O)[C@@H](c4ccc(N(C)C)cc4)N3N2)cc1	473135473	IHZLEMLWSIUWDG-HXUWFJFHSA-N	478.578	2.819	10	1	JFCF	
COc1ccc(N2CCN(C(=O)CSc3nc4nncc-4c(O)n3-c3ccccc3)CC2)cc1	103976122	QGLMDFRBYPBSPI-UHFFFAOYSA-N	476.562	2.922	10	1	JFCF	
COc1ccc(-n2n[n+](-c3ccc(OC)c(OC)c3)c3c2C(=O)c2ccccc2C3=O)cc1OC	1857536470	IQARDQBEBACQOJ-UHFFFAOYSA-N	472.477	2.959	10	1	JFCF	
COc1ccc(N2CC[C@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@@H]32)cc1	653724970	AMIGTUQPTNLQHG-UWJYYQICSA-N	451.600	2.974	10	1	JFCF	
O=C(O)c1cc(O)c([C@@H]2C=C(O)c3c(O)cccc3N2O)c2c1N(O)[C@@H]1C=CC=C(O)[C@@H]1N2O	2356840151	MOBHZWVGYOZBKT-XAAFQQQXSA-N	469.406	2.799	10	1	JFCF	
C/C(=C\C[C@@]12O[C@]1(C(=O)OCCCCO)C(=O)c1ccccc1C2=O)CCc1ccnc(N)c1	85592746	UUNXUSRMNMHXNE-GRFXEHPHSA-N	464.518	2.836	10	1	JFCF	biogenic,in-vitro
COc1cc(CC[C@@H](O)[C@H](Cc2cc[nH]c(=N)c2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O	2356293252	LMHUAZMRTQSLSI-VQTJNVASSA-N	496.560	2.982	10	1	JFCF	
COc1ccc(O)c([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1	141581595	WVCURKQSINRASS-IZZGNVEXSA-N	452.507	2.716	10	1	JFCF	
O=C(OCCCCCCN1CCOCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	209368983	XHHFERGPGQHGQI-UHFFFAOYSA-N	453.491	2.923	10	1	JFCF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(N(C)C)cc2C1=O	95849338	AMJJCKBOWHOXQT-IEGUWTFLSA-N	460.619	2.947	10	1	JFCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)NCCc1ccc(O)cc1	1857558958	LILAYJVNGPZQEM-VDOFPXJZSA-N	479.485	2.741	10	1	JFCF	
O=C(CCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc2c1=O)NC[C@@H]1CCCO1	4101526	MDDKUIQBOMFNMN-KRWDZBQOSA-N	497.573	2.858	10	3	JFCF	
[N-]=[N+]=NCCOCCNC(=O)CCCn1cc(CSc2nnc(-c3ccc(F)cc3)o2)nn1	95872108	JMYQWWVRBBLAPW-UHFFFAOYSA-N	475.510	2.983	10	1	JFCF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95826264	VAKWQMKHOINUIK-ANSQWYIGSA-N	483.609	2.762	10	1	JFCF	
COc1ccc(N2CC[C@@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@@H]32)cc1	653724969	AMIGTUQPTNLQHG-UTKZUKDTSA-N	451.600	2.974	10	1	JFCF	
CN1CCN(c2ccc(CNC(=O)[C@@H]3Cc4c(-c5ccc6c(c5)OCO6)ccnc4O3)cc2)CC1	61930538	LRNNSMHSJZSMNN-VWLOTQADSA-N	472.545	2.849	10	3	JFCF	
Nc1ccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1	4201972	ZSGJTADBKGWFFT-UPVQGACJSA-N	459.550	2.608	10	1	JFCF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	4202172	PQJCRQHGQNMJDX-DHIUTWEWSA-N	482.581	2.598	10	1	JFCF	
COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NCc4ccc(N(C)C)cc4)CO[C@H]23)n1	2356832046	JTABRVFXTCIOAS-WREZULKGSA-N	461.566	2.955	10	1	JFCF