smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN(Cc1c(C(=O)N/N=C\c2cccc(O)c2)nnn1-c1nonc1N)C1CCCCC1	33374540	RSLYKCNOWGNSIN-JJFYIABZSA-N	439.480	1.467	50	1	IDGF	
N#CC1=C(N)OC2=C(OC(CO)=C[C@]23NCCc2nc4ccccn4c23)[C@H]1c1ccncc1	962987359	VZWXUMHWEYRDSX-YADARESESA-N	440.463	1.696	50	1	IDGF	
CC(C)Oc1cc(B(O)O)cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1	962674270	WBRHYXJUMOPRSC-QPPBQGQZSA-N	434.301	1.890	50	1	IDGF	
CC(C)C[C@@H](NC(=O)c1ccccc1)[Si](O)(O)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)O	170055478	LWANWPZJHGQFSN-SZMVWBNQSA-N	436.581	1.509	50	1	IDGF	
CC(C)Oc1cc(B(O)O)cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1	962716800	XUXYDBGTYMKSKX-ZWKOTPCHSA-N	441.186	2.000	50	1	IDGF	
C=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)CCl)[C@]2(C)[C@@]3(CO)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1	27655361	XTPUWAPGVQOVOR-ZGCWHSDYSA-N	426.893	1.900	50	1	IDGF	
CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)[C@H](Cl)C4=O	1772609723	DKRBXJDIXLMOMC-WWURCJJOSA-N	430.796	1.965	50	1	IDGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c(O)nc(=O)n(C)c2N)N1	587682827	DSJUITISCNKBDC-VGDKGRGNSA-N	431.693	1.986	50	1	IDGF	
CCOC(=O)NNC(=O)[C@H](C)SC[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@H]2c1ccccc1	618015685	UAHQCBLXWJLNQN-VGXVWSLXSA-N	438.575	1.404	50	1	IDGF	
O=C(C=CCCCCCCCCCO)N[C@@H]1C[C@]2(O)C(=O)C=C[C@H](Cl)[C@@H]2O[C@@H]1O	2356813374	CGDAUTLWRDWTHB-LPKWFMKBSA-N	429.941	1.725	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	64448225	JBBJFXNLZUTMCG-WJFTUGDTSA-N	437.364	1.206	50	1	IDGF	
COc1ccc2c(c1OC)[C@@H](c1ccccc1B(O)O)N(C(=O)c1ccccc1N)CC2	963144510	TYLOLXAFRAFCJL-JOCHJYFZSA-N	432.285	1.754	50	1	IDGF	
NC(=O)C(=O)N/N=C1/c2ccccc2C[C@@H]1[C@]1(O)C(=O)Nc2c(Cl)cc(Cl)cc21	38179394	AMYBEIWLALUSRY-NKBGCYGGSA-N	433.251	1.311	50	1	IDGF	
COc1cc(/C=C(\C#N)C(N)=O)cc(-c2cc(/C=C(\C#N)C(N)=O)cc(OC)c2O)c1O	39144509	KGJPPQNOGOXCIN-NPJRDEIVSA-N	434.408	1.567	50	1	IDGF	
C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](Cl)C4=CC(=O)CC[C@@]43C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO	253770520	GGWDRZNBFUATTQ-WDPWDVQJSA-N	430.900	1.062	50	1	IDGF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(C(=O)NN)cc3[nH]2)cc1	586959539	QVXZACJNFHIRJG-UHFFFAOYSA-N	448.501	1.414	50	1	IDGF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1ccoc1B(O)O)N2C(=O)OC(C)(C)C	962704699	HHDKIZPYOBDKJY-HTAPYJJXSA-N	445.252	1.839	50	1	IDGF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NNCc1ccc(O)c(O)c1O	1772605864	CDUXXHWIBXCQBH-HNNXBMFYSA-N	433.461	1.766	50	1	IDGF	
CCN(CC)Cc1c(C(=O)N/N=C\c2cccc3ccccc23)nnn1-c1nonc1N	4469531	RAYBXWYOKDRPCI-FMCGGJTJSA-N	433.476	1.991	50	1	IDGF	
COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](C(=O)NNC(C)=O)C2	28259188	LJQAJYISXIVDLY-AKTHWYGWSA-N	439.512	1.083	50	1	IDGF	
NC(=O)C(=O)N/N=C1/c2ccccc2C[C@H]1[C@]1(O)C(=O)Nc2c(Cl)cc(Cl)cc21	38179396	AMYBEIWLALUSRY-CHQIQAKKSA-N	433.251	1.311	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1)B(O)O	195468366	PIJAWLSZRXYUIF-OALUTQOASA-N	427.266	1.999	50	1	IDGF	
C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]23O[C@H]2[C@@H](C[C@](C)(O)C=C2C=C(C=O)[C@@](OC)(C1)O2)OC3=O	2356312777	KDZCQYKLPCTWIZ-CARSICDMSA-N	448.468	1.490	50	1	IDGF	
CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B(O)O	169748489	MQMHIOPMTAJOHV-RTWAWAEBSA-N	441.337	1.336	50	1	IDGF	in-vivo
CC(=O)O[C@@H]1CCC(CCl)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@@H]2[C@@H](C)C(=O)C=C[C@@]12C	2356806273	VQPVRUREHAAETA-IBSFAGESSA-N	440.920	1.928	50	1	IDGF	
COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)N(CCO)CCO)c2ncccc2c1	299824925	IYSFWFLTASGSMT-HNNXBMFYSA-N	448.524	1.034	50	1	IDGF	
C/C(NNC(=O)CCCC(=O)O)=C1\C(=O)N=c2ccc(Cl)cc2=C1c1ccccc1	13123360	AXPJTOPLVLOFHC-DEDYPNTBSA-N	425.872	1.849	50	3	IDGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cc(C(C)(C)C)ccn2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O	40685588	HQCLVRAOFUVIHQ-DFRANHMFSA-N	432.970	1.275	50	1	IDGF	
Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)NN)CC2)c(=O)n4C)cn1	150176140	VNHKSWWLDVWBFT-UHFFFAOYSA-N	432.488	1.874	50	1	IDGF	
COc1c(N(CCc2ccccc2)NC(=O)CNC(=O)OCc2ccccc2)c(=O)c1=O	169326140	GTINLSYYLLVSGE-UHFFFAOYSA-N	437.452	1.298	50	1	IDGF	
COc1ccc(/C=N/NC(=O)[C@@H]2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1	1857603010	QXVXBVRIVQJMHL-BRUSPLQXSA-N	444.513	1.463	50	1	IDGF	
N#Cc1cc2c(cc1N)[n+]([O-])c1ccc(/C=N/NC(=O)NCCc3ccccc3)cc1[n+]2[O-]	101316026	SHNCADNSFZPYRA-MZJWZYIUSA-N	441.451	1.589	50	1	IDGF	
O=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)NNS(=O)(=O)c1ccccc1	140104821	LPXMPBNTHSGOLA-UHFFFAOYSA-N	448.504	1.997	50	1	IDGF	
O=C([C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3B(O)O)CC2)N1)C(F)(F)F	962704914	DRWJETSZJWGENZ-LJQANCHMSA-N	432.251	1.503	50	1	IDGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O	1772647303	XAITXWKIZVTOCT-VXKWHMMOSA-N	437.349	1.909	50	1	IDGF	
Cn1c([N+](=O)[O-])cnc1COP(=O)(NCCBr)NCCBr	29053060	HUBMMRPREFIQQL-UHFFFAOYSA-N	449.040	1.922	50	1	IDGF	
CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	102841054	BVWJVUXBFQLSDD-XZSRICCRSA-N	429.473	1.042	50	1	IDGF	
O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(SCc2ccccc2B(O)O)nc1	202739397	BPNUTJCZHROWQH-UHFFFAOYSA-N	432.274	1.486	50	1	IDGF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](O)C(C)(C)C[C@@]3(O)C=C(C=O)[C@]12O	198238192	BYWJNFQCWYEWHX-LQKIHHPZSA-N	432.469	1.350	50	1	IDGF	endogenous,in-man
C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](Cl)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO	253770510	GGWDRZNBFUATTQ-BLZDDDFLSA-N	430.900	1.062	50	1	IDGF	
Nc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(F)c2)c1CN1CCCCCC1	61969794	ZUUNPDZQRUREKY-JJFYIABZSA-N	427.444	1.512	50	1	IDGF	
CCn1cc(C(=O)NNC(=S)Nc2nc3ccccc3[nH]c2=O)c(=O)c2ccc(C)nc21	473103955	NHRGCGUSDJSQGQ-UHFFFAOYSA-N	449.496	1.593	50	1	IDGF	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3	504472438	IUWMXNPPXWLHGJ-OGCVYIQYSA-N	441.477	1.719	50	1	IDGF	biogenic
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](CC(=O)NN)N1CCOCC1	587863691	QZWCAKRRYLTICP-OAHLLOKOSA-N	441.410	1.299	50	1	IDGF	
NC(=O)/C(=N\NC(=O)c1cc2ccccc2cc1O)[C@H]1C(=O)N(c2ccccc2)N=C1N	102981022	KMXALHWMNYJUND-ATAOFQGQSA-N	430.424	1.052	50	1	IDGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](OC(C)=O)[C@](C)(O)[C@@H]1C=C[C@@](C)(OO)[C@@H]21	2356558558	CUWOCEBPPUEJCN-LEKYWZSBSA-N	436.457	1.709	50	1	IDGF	
O=C(NCc1cccc(B(O)O)c1)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12	1857603985	DLCHXENQPCKSRP-UHFFFAOYSA-N	433.189	1.484	50	1	IDGF	
O=C(O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(B(O)O)c3)cc2)cc1	195407425	YBPZLCHXOKSEFB-UHFFFAOYSA-N	440.242	1.118	50	1	IDGF	
CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc3nn[nH]c3c2)C1	618007987	PGYHXRZXHRQFFD-OAHLLOKOSA-N	436.607	1.869	50	1	IDGF	
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1	257510849	PETDNGRBYPTDNI-BKLUIFILSA-N	446.496	1.653	50	1	IDGF	endogenous,in-man
COc1ccccc1-c1cc(O)nn1-c1ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc1	49109887	GNVXMMQVBAOQHK-UHFFFAOYSA-N	427.373	1.223	50	1	IDGF	
COc1cc2c(cc1OC)[C@H](c1cc(B(O)O)cs1)N(C(=O)c1ccccc1N)CC2	963138898	LAFKFTWFZNLAOR-OAQYLSRUSA-N	438.314	1.815	50	1	IDGF	
CCCCCC[C@@H](O)C(=O)O[C@H]1CC(C)(C)[C@@H]2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@@]32[C@H]1O	31998352	DSJKYHXDKAFGAJ-RHHSYVIDSA-N	438.517	1.643	50	1	IDGF	
CN(C)CCSSCCNC(=O)[C@H](CCC(N)=O)NC(=O)Cc1ccccc1	618008993	OEKMEENVRBHCPH-INIZCTEOSA-N	426.608	1.039	50	1	IDGF	
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@H]12	8035893	WZKDLFKSQXDMEJ-SXXHJBRXSA-N	443.500	1.603	50	1	IDGF	
CC1=C[C@H]2O[C@@H]3C(=O)[C@@H](OC(=O)CCl)[C@@](C)([C@@]34CO4)[C@@]2(COC(=O)CCl)CC1	27656730	QTWLIYSPGOWHAJ-FKEGDDPRSA-N	433.284	1.771	50	1	IDGF	
CC1(CC2=C(C(=O)NCCO[Si](C)(C)C(C)(C)C)C3(OCCO3)C2=O)OCCO1	195487684	LJKLXIXQCNSINZ-UHFFFAOYSA-N	427.570	1.900	50	1	IDGF	
CSc1ccc(S(=O)(=O)NCc2nc3ccc(C(=O)NN)cc3[nH]2)cc1[N+](=O)[O-]	586942048	ZQXKLYDADQRJQK-UHFFFAOYSA-N	436.475	1.275	50	1	IDGF	
COC1=CC(=O)[C@@]2([C@@H]1OC(C)=O)[C@H](Cl)C[C@]13C(OC)=C(OC)C(=O)C[C@@]21CCN3C	2356544436	PIZMXSQGBOEXGK-WGCAESBKSA-N	439.892	1.567	50	1	IDGF	
N[C@@H](CCC(=O)O)C(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O	5541324	OXOMUDWJVNLBPP-LSDHHAIUSA-N	434.320	1.275	50	1	IDGF	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@H](O)Cc2ccccc2)CC1	618009050	QRDDIVGAOLLLPE-LJQANCHMSA-N	439.647	1.888	50	1	IDGF	
Cc1cn([C@H]2C[C@H]3O[P@@](=O)(N(CCCl)CCCl)N(C)C[C@@H]3O2)c(=O)[nH]c1=O	43504184	YJTMMGOWKMSFJI-TWLRUOSBSA-N	441.252	1.351	50	1	IDGF	
CC(=O)OC[C@]12C[C@H](Br)C(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	101345398	YXARXUYNQNLHLF-IUSNHSHASA-N	445.306	1.498	50	1	IDGF	
CC(C)C[C@@H](NC(=O)c1ccccc1)[Si](O)(O)C[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	170055473	LWANWPZJHGQFSN-NJAFHUGGSA-N	436.581	1.509	50	1	IDGF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(CO)C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]12	2356515060	YKUQOQMKFOWHQA-QSFUJHAVSA-N	431.268	1.390	50	1	IDGF	
C[C@@]12O[C@@H](O)[C@@H](NC(=O)/C=C/CCCCCC/C=C/CO)C[C@@]1(O)C(=O)C=C[C@H]2Cl	238775438	SAGLDGOMBPNDHV-BTXLBZBKSA-N	441.952	1.891	50	1	IDGF	
Cc1c2c(nn1C)[C@](C)([C@@H]1C=C[C@H](c3ccccc3)[C@@H]3C(=O)OC(=O)[C@H]31)N[C@@H](C(=O)O)C2	962707031	HJZBQXBXDBDEBZ-LWGYKILOSA-N	435.480	1.828	50	1	IDGF	
Cc1ccccc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cnc(O)nc2O)cc1	1857749374	KFDVJONTDBODDN-UHFFFAOYSA-N	443.441	1.072	50	1	IDGF	
CC1=C(C(=O)NNC(=O)c2ccccc2O)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1	103293774	XOFSHABMRBHPAJ-MRXNPFEDSA-N	427.442	1.554	50	1	IDGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c(O)nc(=O)n(C)c2N)N1	587682826	DSJUITISCNKBDC-QZTNRIJFSA-N	431.693	1.986	50	1	IDGF	
Cc1cn([C@H]2C[C@@H]3O[P@@](=O)(N(CCCl)CCCl)N(C)C[C@H]3O2)c(=O)[nH]c1=O	28239396	YJTMMGOWKMSFJI-RTJLHBPMSA-N	441.252	1.351	50	1	IDGF	
CCOC(=O)/C(C#N)=C1/CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)C1	40685300	OPQFBEINIZFJPX-GDGUIRGDSA-N	430.436	1.880	50	1	IDGF	
CC(C)Oc1cc(B(O)O)cc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1	962674280	WBRHYXJUMOPRSC-URXFXBBRSA-N	434.301	1.890	50	1	IDGF	
NC(=O)N/N=C/c1c(Cl)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12	38801626	ZIMFOVRECXJPIO-IMWZBCAKSA-N	437.667	1.215	50	1	IDGF	
CC1=C[C@H]2O[C@H]3[C@H](O)[C@@H](OC(=O)CCl)[C@@](C)([C@@]34CO4)[C@@]2(COC(=O)CCl)CC1	101334778	LWEXKWITLRINLA-FUZMGRJOSA-N	435.300	1.563	50	1	IDGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c(O)nc(=O)n(C)c2N)N1	587682825	DSJUITISCNKBDC-HYORBCNSSA-N	431.693	1.986	50	1	IDGF	
Cc1ccc(C(=O)NNC(=O)c2cccc(NS(=O)(=O)c3cnc(O)nc3O)c2)cc1	1857747310	BXCCHACZPHTLGM-UHFFFAOYSA-N	443.441	1.072	50	1	IDGF	
CC1(C)CC(=O)[C@@H](Br)[C@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963209347	WAXKVGSYKNTKSV-XPRARXKLSA-N	435.322	1.516	50	1	IDGF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(CO)C[C@H](OC(=O)[C@@](C)(O)CCl)[C@@H]12	2356515061	YKUQOQMKFOWHQA-SOJQJGJFSA-N	431.268	1.390	50	1	IDGF	
COC(=O)C(=O)NC1=C(C#N)[C@@H]2[C@@H](N3CCCC3)CCCCN2C(=O)N1c1ccccc1	102072417	ACSDEGOENRBMKO-RBUKOAKNSA-N	437.500	1.970	50	1	IDGF	
O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCCCC2)[C@@H](O)O1	36092979	LOJXWZZKZBDWBG-PXNSSMCTSA-N	439.468	1.301	50	1	IDGF	
O=C(Nc1ccc(F)cc1)c1cnc(N(Cc2ccc(B(O)O)cn2)Cc2ccco2)nc1	473109904	UKBAGMZMGJKUER-UHFFFAOYSA-N	447.235	1.743	50	1	IDGF	
N#CC1=C(S)N([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(c2ccccc2)=C[C@@H]1c1ccco1	17258980	UNJRKQHMCCKMSG-SKNPKWSPSA-N	442.493	1.185	50	1	IDGF	
CC1=C[C@H]2O[C@@H]3[C@H](OC(=O)CCl)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CCl)CC1	27652553	QVVPPKSGYUQZAN-BFAUHJBRSA-N	435.300	1.563	50	1	IDGF	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@@H](O)Cc2ccccc2)CC1	618009049	QRDDIVGAOLLLPE-IBGZPJMESA-N	439.647	1.888	50	1	IDGF	
Cc1cn([C@@H]2C[C@H]3O[P@@](=O)(N(CCCl)CCCl)N(C)C[C@@H]3O2)c(=O)[nH]c1=O	43504181	YJTMMGOWKMSFJI-RYNXJYMGSA-N	441.252	1.351	50	1	IDGF	
COc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1	45348204	AYBGAYZSZYOXQZ-AZCDICLMSA-N	436.428	1.818	50	1	IDGF	
COC(=O)CON=C(C(=O)O)[C@@]1(CCl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543589	KYLRJYREZLDVIA-QRWLVFNGSA-N	449.799	1.962	50	1	IDGF	
CC(=O)N1C[C@H](CCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl	26284882	KFCRNEWAGNYPCY-QYZOEREBSA-N	449.983	1.203	50	1	IDGF	
Cc1cn([C@@H]2C[C@@H]3O[P@@](=O)(N(CCCl)CCCl)N(C)C[C@@H]3O2)c(=O)[nH]c1=O	43504187	YJTMMGOWKMSFJI-DYSICVKHSA-N	441.252	1.351	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1[N+](=O)[O-])B(O)O	195468351	WJYRMQIIZRWZOK-MJGOQNOKSA-N	427.266	1.999	50	1	IDGF	
CC(C)C1=C2[C@@H]3[C@H](O)C=C(C=O)[C@@H]4[C@H](O[C@@H]5OC[C@H](O)C(=O)[C@@]54O)[C@]3(C)CC[C@@]2(C)CC1	2356698479	XJRSDUXTNZEZSN-WOCXKKBMSA-N	446.540	1.688	50	1	IDGF	
NC(=O)/C(=N\NC(=O)c1cc2ccccc2cc1O)[C@@H]1C(=O)N(c2ccccc2)N=C1N	18252194	KMXALHWMNYJUND-AJHWWFRHSA-N	430.424	1.052	50	1	IDGF	
N#CC1=C(S)N([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C(c2ccccc2)=C[C@H]1c1ccco1	105528847	UNJRKQHMCCKMSG-GDLGXDLXSA-N	442.493	1.185	50	1	IDGF	
COc1cccc([C@H](CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)C(=O)OC(C)(C)C)c1	195475176	FJQZSNCLPLNYJP-IRXDYDNUSA-N	436.314	1.127	50	1	IDGF	
CCCCCC[C@@H](O)C(=O)O[C@H]1CC(C)(C)[C@H]2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@@]32[C@H]1O	238754112	DSJKYHXDKAFGAJ-DURBFHISSA-N	438.517	1.643	50	1	IDGF	
COC(=O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	1857610506	VCMJVODOAVIPQK-BXUZGUMPSA-N	437.232	1.413	50	1	IDGF	
Cc1ncc(Cn2nnc(C(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)c2C)c(N)n1	103231857	NUTPTMCAERCDPW-AERZKKPOSA-N	429.828	1.641	50	1	IDGF	
COC1=CC(=CNNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C=C(OC)C1=O	38316115	WOJRUTFSTOUYFA-UHFFFAOYSA-N	433.486	1.233	50	3	IDGF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1C=C[C@@](C)(OO)[C@H]21	95919039	CUWOCEBPPUEJCN-DTTPDZIQSA-N	436.457	1.709	50	1	IDGF	biogenic,in-vitro
CCOC(=O)CCC(=O)Nc1cccc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1	169336547	FAOZAMZTGWDXLM-FBMGVBCBSA-N	432.385	1.634	50	1	IDGF	
NNC(=O)C1=NN(c2ccc(Cl)cc2)C=C[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12	962896196	ATURTWKFEULPAA-OXJNMPFZSA-N	429.839	1.653	50	1	IDGF	
N#CSC[C@]1(c2ccc(O)c(O)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963202050	HLMWUDTZXHAUPF-YRVVQQKDSA-N	425.470	1.037	50	1	IDGF	
CN(C)CCSSCCCNC(=O)[C@H](CCC(N)=O)NC(=O)Cc1ccccc1	618009513	ZGEKZUUMRAGRHA-KRWDZBQOSA-N	440.635	1.429	50	1	IDGF	
CS[C@H]1O[C@H]([C@@H](NC(=O)c2cc(C(C)(C)C)ccn2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26291603	HQCLVRAOFUVIHQ-XGIFCQSRSA-N	432.970	1.275	50	1	IDGF	
CC(=O)O[C@@H]1CCC(CCl)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@@H]2[C@H](C)C(=O)C=C[C@]12C	2356806272	VQPVRUREHAAETA-ATXJCKHXSA-N	440.920	1.928	50	1	IDGF	
COc1ncccc1C(=O)N[C@@H](CSSCCN(C)C)C(=O)NCc1ccccn1	618007861	LACGKQCEILLYSZ-KRWDZBQOSA-N	449.602	1.843	50	1	IDGF	
CCN(CC)C1=CC(=O)[C@]2([C@H](Cl)C[C@]34C(OC)=C(OC)C(=O)C[C@]23CCN4C)[C@H]1O	2356561521	GSPWOIUNBWNJMP-WESSADLBSA-N	438.952	1.691	50	1	IDGF	
CCCCc1ccnc(C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)c1	253706613	SBHTXJVSGAMHEY-GGWFPGPESA-N	432.970	1.321	50	1	IDGF	
Cc1nc(C(=O)NNC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc2c1[nH]c1ccccc12	73158614	PIKAILHDVKDKES-INIZCTEOSA-N	427.461	1.671	50	1	IDGF	
NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1	299827150	GGJUMCWGRMWAST-UHFFFAOYSA-N	449.308	1.112	50	1	IDGF	
Cc1c2c(nn1C)[C@](C)([C@@H]1C=C[C@H](c3ccccc3)[C@@H]3C(=O)OC(=O)[C@H]31)N[C@H](C(=O)O)C2	962707040	HJZBQXBXDBDEBZ-YBIBWSQESA-N	435.480	1.828	50	1	IDGF	
C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](Cl)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	253770515	GGWDRZNBFUATTQ-CRZFSTRJSA-N	430.900	1.062	50	1	IDGF	
COC(=O)Cn1cc(CN2C(=O)[C@H](C)[C@@H]3CC[C@@H](C)[C@@H]4CC[C@@]5(C)OO[C@]43[C@H]2O5)nn1	1772619968	SHHDBVSWQJAHPJ-JRCQXGDJSA-N	434.493	1.645	50	1	IDGF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@@]2(C)[C@@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(C=O)[C@@]12O	14680933	BYWJNFQCWYEWHX-JCAXSKOUSA-N	432.469	1.350	50	1	IDGF	endogenous,in-man
Cc1ccc(-c2c(C(=O)N/N=C\c3ccc4c(c3)OCO4)nnn2-c2nonc2N)cc1	33364045	ABZZYIVILWCYGI-AFPJDJCSSA-N	432.400	1.701	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1OC[C@H](O)[C@H](O)[C@H]1O	64448005	JBBJFXNLZUTMCG-OKYOBFRVSA-N	437.364	1.206	50	1	IDGF	
CC1=C[C@H]2O[C@H]3[C@H](O)[C@@H](OC(=O)CCl)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CCl)CC1	101334774	LWEXKWITLRINLA-RCMNRZCXSA-N	435.300	1.563	50	1	IDGF	
CC(NNC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)=C1C=CC(=O)C=C1	15880085	IZEXKYASJRHOLG-UHFFFAOYSA-N	447.459	1.072	50	3	IDGF	
C[C@H]1O[C@H](N(O)CCCc2ccc(N(CCCl)CCCl)cc2)[C@H](O)[C@@H](O)[C@H]1O	64454198	SOVJXSIXNNRGSF-DTBDJWGBSA-N	437.364	1.422	50	1	IDGF	
COc1cc2nc(SCC(=O)NNC(C)=O)n(Cc3ccccc3)c(=O)c2cc1OC	299862603	JXAATVQTFXDWOQ-UHFFFAOYSA-N	442.497	1.721	50	1	IDGF	
CN(Cc1c(C(=O)N/N=C\c2ccccc2F)nnn1-c1nonc1N)c1ccccc1	15978628	GUPOSTGCFAJFHC-KSEXSDGBSA-N	435.423	1.772	50	1	IDGF	
CC(C)C[C@@H](/C=N/NC(N)=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C	13442646	YOUAPOFKXLDOBD-AHVSIXQMSA-N	429.518	1.314	50	1	IDGF	
C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](Cl)C4=CC(=O)CC[C@@]43C)[C@H]1C[C@H](O)[C@]2(O)C(=O)CO	253770525	GGWDRZNBFUATTQ-XAGKRRQZSA-N	430.900	1.062	50	1	IDGF	
CS[C@H]1O[C@@H]([C@@H](NC(=O)c2cc(C(C)(C)C)ccn2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26291593	HQCLVRAOFUVIHQ-DIAZIEDJSA-N	432.970	1.275	50	1	IDGF	
CCCOc1c(B(O)O)cc(C=O)cc1[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962731707	SYIVNGKERIYUOX-ZWKOTPCHSA-N	435.207	1.703	50	1	IDGF	
CC1=C[C@H]2O[C@@H]3[C@H](OC(=O)CCl)[C@@H](O)[C@](C)([C@@]2(COC(=O)CCl)CC1)[C@@]31CO1	5493163	QVVPPKSGYUQZAN-WPIMETDJSA-N	435.300	1.563	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)c1cccnc1)c1ccccc1[N+](=O)[O-])B(O)O	195469494	UQUIABZWIKPTJX-AEFFLSMTSA-N	428.254	1.394	50	1	IDGF	
CS[C@@H]1O[C@@H]([C@@H](NC(=O)c2cc(C(C)(C)C)ccn2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26291588	HQCLVRAOFUVIHQ-VDGMKOEGSA-N	432.970	1.275	50	1	IDGF	
CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N/NC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@@H]23)C1=O	195369859	BVWJVUXBFQLSDD-VNVQUPBOSA-N	429.473	1.042	50	1	IDGF	
NCCCN[C@@H](CCCN)C(=O)NCCc1ccc(N(CCCl)CCCl)cc1	27425448	ZWRFEHZWNQZIPG-IBGZPJMESA-N	432.440	1.675	50	1	IDGF	
CC1(C)CC(=O)[C@H](Br)[C@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963209345	WAXKVGSYKNTKSV-VIOOABJFSA-N	435.322	1.516	50	1	IDGF	
CCN1C(=O)[C@@H]2CC[C@@H]3C(=NNC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@@H]3[C@H]2C1=O	254015051	BVWJVUXBFQLSDD-PQENSZJKSA-N	429.473	1.042	50	1	IDGF	
CN(C)c1ccc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)Cn2nnnc2-c2ccccc2)cc1	1857581885	KUYUZPGVOYRGCS-ZWKOTPCHSA-N	425.880	1.628	50	1	IDGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cc(C(C)(C)C)ccn2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O	253699065	HQCLVRAOFUVIHQ-ANYPICSLSA-N	432.970	1.275	50	1	IDGF	
N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O	5541315	OXOMUDWJVNLBPP-CABCVRRESA-N	434.320	1.275	50	1	IDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](Br)C(=O)C(=O)[C@@H]1Br	587370830	BZZDPHBRGPFJGE-DYQSUWPFSA-N	445.063	1.529	50	1	IDGF	
CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@@](O3)(O2)[C@@H](O)[C@@H](Cl)C4=O	2356332296	DKRBXJDIXLMOMC-CRZZXOEHSA-N	430.796	1.965	50	1	IDGF	
COC(=O)[C@@H](CSSC[C@H](N/C(C)=C/C(C)=O)C(=O)OC)N/C(C)=C/C(C)=O	5801190	AWBFVTNSJKHMQF-ZRWTVLDWSA-N	432.564	1.616	50	1	IDGF	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@@]12C(=O)N(CCBr)c1ccccc12	98083902	JULYXPNIORNRKI-KRWDZBQOSA-N	446.286	1.546	50	1	IDGF	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1ccccc1O	15936058	YVGNYCBEGOCZOB-CIAFOILYSA-N	425.453	1.078	50	1	IDGF	
O=C(NNc1nc(N2CCOCC2)nc(N2CCCc3ccccc32)n1)c1ccncc1	58487769	NQKFIFAZSWLGPL-UHFFFAOYSA-N	432.488	1.944	50	1	IDGF	
CC1(C)CC(=O)[C@H](Br)[C@@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963209343	WAXKVGSYKNTKSV-SWDXJLKVSA-N	435.322	1.516	50	1	IDGF	
N[C@H]1[C@@H]2CN(c3c(F)cc(N4C[C@H](CNC(=O)C(Cl)Cl)OC4=O)cc3F)C[C@H]12	101023660	BWUFQXKSBHWDTB-QISWUMQESA-N	435.258	1.603	50	1	IDGF	
CC(C)Oc1cc(B(O)O)cc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1	962716798	XUXYDBGTYMKSKX-ROUUACIJSA-N	441.186	2.000	50	1	IDGF	
CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O	169615297	BVWJVUXBFQLSDD-UIVBLHRCSA-N	429.473	1.042	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)B(O)O	195468975	WLASNQNRFQXNQT-MOPGFXCFSA-N	427.266	1.999	50	1	IDGF	
CCOC(=O)CC(=O)C[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)c1ccccc1	2356760316	XJIYVXYYMNYNEZ-JOCHJYFZSA-N	448.591	1.943	50	1	IDGF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1C[C@@]2(C)[C@@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(C=O)[C@@]12O	14680935	BYWJNFQCWYEWHX-MECJIUDYSA-N	432.469	1.350	50	1	IDGF	endogenous,in-man
CC1=C[C@@H]2O[C@H]3C(=O)[C@@H](OC(=O)CCl)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CCl)CC1	101327746	QTWLIYSPGOWHAJ-CFCLSDQDSA-N	433.284	1.771	50	1	IDGF	
COc1cc(OC)c([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(B(O)O)c1	962969302	QDHOUVHMMKHFAV-PXAZEXFGSA-N	427.596	1.004	50	1	IDGF	
O=C(NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)C(=O)N1CCNCC1	49746492	BPFKZDPFPUNDHL-UHFFFAOYSA-N	433.549	1.552	50	1	IDGF	
CCN(CC)C1=CC(=O)[C@]2([C@H](Cl)C[C@]34C(OC)=C(OC)C(=O)C[C@@]23CCN4C)[C@H]1O	2356561518	GSPWOIUNBWNJMP-JUTVBYGBSA-N	438.952	1.691	50	1	IDGF	
O=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	923765	HZUKKBNKWMOBQG-UHFFFAOYSA-N	431.470	1.634	50	3	IDGF	
O=C(CN(Cc1ccccc1)NC(=O)CBr)NNC(=O)OCc1ccccc1	43450609	PEKGKWDSVHZUMY-UHFFFAOYSA-N	449.305	1.872	50	1	IDGF	
Cc1cn([C@@H]2C[C@H]3O[P@@](=O)(N(CCCl)CCCl)NC[C@@H]3O2)c(=O)[nH]c1=O	28238115	RYBLMDAIFYYBNT-IDSGCVLESA-N	427.225	1.009	50	1	IDGF	
Cc1c2c(nn1C)[C@](C)([C@@H]1C=C[C@H](c3ccccc3)[C@@H]3C(=O)OC(=O)[C@@H]31)N[C@H](C(=O)O)C2	962707026	HJZBQXBXDBDEBZ-DRXHNMQVSA-N	435.480	1.828	50	1	IDGF	
Oc1ccc2c3c1C1(OO1)[C@@H]1O[C@@H]1[C@]31O[C@@]3(O2)c2c(cc(Cl)cc21)C1(OO1)[C@@H]1O[C@@H]13	2356706190	WGBCTFSNDWXPCK-BIHUAPLPSA-N	428.736	1.656	50	1	IDGF	
COc1ccc([C@@H]2SCC(=O)N2[C@H]2C(C#N)=C3CCCN3[C@@]2(O)N2CCOCC2)cc1	169306787	PINAJUQPQQSAFJ-FKBYEOEOSA-N	442.541	1.503	50	1	IDGF	
C[C@]12O[C@H](O)[C@H](NC(=O)C=CCCCCCCC=CCO)C[C@@]1(O)C(=O)C=C[C@@H]2Cl	2356723725	SAGLDGOMBPNDHV-HWHBRISVSA-N	441.952	1.891	50	1	IDGF	
CC(=O)OC[C@]12C[C@H](Br)C(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	27652961	YXARXUYNQNLHLF-XENOPVEXSA-N	445.306	1.498	50	1	IDGF	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](Cl)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	26990605	GGWDRZNBFUATTQ-CLCRDYEYSA-N	430.900	1.062	50	1	IDGF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(CO)C[C@H](OC(=O)[C@](C)(O)CCl)[C@H]12	2356515059	YKUQOQMKFOWHQA-NCLGEIQISA-N	431.268	1.390	50	1	IDGF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(Cl)Cl)CC3)c(F)c2)C(=O)O1	96922449	ZGMZRPMSIHICQF-ZDUSSCGKSA-N	447.294	1.739	50	1	IDGF	
O=C(NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccncc1	103239993	MZLJZAZGZPQJAL-UHFFFAOYSA-N	429.487	1.304	50	1	IDGF	
Cc1ncc(Cn2nnc(C(=O)N/N=C/c3ccc(Br)cc3)c2C)c(N)n1	103231825	VSLLPGCNUTXTAA-QPSGOUHRSA-N	429.282	1.842	50	1	IDGF	
CC(C)Oc1cc(B(O)O)cc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1	962716796	XUXYDBGTYMKSKX-QZTJIDSGSA-N	441.186	2.000	50	1	IDGF	
CN(C)c1ccc(C(=O)Oc2cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	378655025	LVPICWFYNIQAIN-UHFFFAOYSA-N	435.373	1.842	50	1	IDGF	
CCN1C(=O)[C@H]2CC[C@@H]3/C(=N/NC(=O)OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	13704407	BVWJVUXBFQLSDD-CMCIHHLQSA-N	429.473	1.042	50	1	IDGF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C(=O)NN)cc2[nH]1	586946195	OPKIHERJQQXRFQ-AWEZNQCLSA-N	429.502	1.599	50	1	IDGF	
COC(=O)[C@H](CSSCCN(C)C)NC(=O)c1cc(OC)c(OC)c(OC)c1	618008028	QNYMNFQPJCDXLR-ZDUSSCGKSA-N	432.564	1.927	50	1	IDGF	
Nc1c([C@]2(CCl)NCCc3c(C(=O)O)cccc32)c(O)nc(=O)n1Cc1ccccc1	963121954	MIJXIPQLFDZJBN-JOCHJYFZSA-N	440.887	1.906	50	1	IDGF	
COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)N(CCO)CCO)c2ncccc2c1	299824927	IYSFWFLTASGSMT-OAHLLOKOSA-N	448.524	1.034	50	1	IDGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](OC(C)=O)[C@](C)(O)[C@@H]1C=C[C@](C)(OO)[C@@H]21	2356558559	CUWOCEBPPUEJCN-QQFMWPMASA-N	436.457	1.709	50	1	IDGF	
CCCCc1ccnc(C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)c1	253706593	SBHTXJVSGAMHEY-AIZLUTCJSA-N	432.970	1.321	50	1	IDGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c(N)n(C)c(=O)n(C)c2=O)N1	587682440	CIKZFGBMANXEAN-RBHXEPJQSA-N	445.720	1.584	50	1	IDGF	
N[C@@](CCCCB(O)O)(C(=O)O)C1CCN(C(=S)NCc2ccc(Cl)cc2)CC1	170188827	BSTUCKBXYSNWNC-LJQANCHMSA-N	441.790	1.852	50	1	IDGF	
COc1cc(C)c(C(=O)O[C@H]2C[C@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1	14680931	PETDNGRBYPTDNI-XBTNHRNESA-N	446.496	1.653	50	1	IDGF	endogenous,in-man
CC(=O)Nc1ccc(C(=O)Oc2cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	377803818	VYDHWXMSIKGZPN-UHFFFAOYSA-O	449.356	1.735	50	1	IDGF	
NNC(=O)C1=NN(c2ccc(Cl)cc2)C=C[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12	962896183	ATURTWKFEULPAA-JXFKEZNVSA-N	429.839	1.653	50	1	IDGF	
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	5541298	HGIZOLJRTGLOEO-GJZGRUSLSA-N	434.320	1.275	50	1	IDGF	
CC#CCOc1ccc(S(=O)(=O)N[C@H](COCCBr)C(=O)OC)cc1	28527704	NEJAILDEHMAFNM-OAHLLOKOSA-N	434.308	1.320	50	1	IDGF	
CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NNc1cccc(F)c1)C1CCCCC1	64490887	TUGROQIPRXTEJQ-RYGJVYDSSA-N	447.555	1.933	50	1	IDGF	
NC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl	27310415	VHLUMFWONFKFSM-ZWKOTPCHSA-N	445.903	1.692	50	1	IDGF	
CN(C)c1ccc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)Cn2nnnc2-c2ccccc2)cc1	1857581883	KUYUZPGVOYRGCS-QZTJIDSGSA-N	425.880	1.628	50	1	IDGF	
CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N/NC(=O)OCc1ccccc1)C[C@@H](O)[C@H]3O	100024040	BVWJVUXBFQLSDD-DNIALWOZSA-N	429.473	1.042	50	1	IDGF	
CN1C[C@H](O)C2=C/C(=N\NC(N)=O)[C@@]3(C=C21)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1	587581395	HHRPLULQGVQPMX-YWHPUZRDSA-N	448.435	1.247	50	1	IDGF	
Cc1ccc(C[C@H](NC(=O)C[C@H](NC(=O)c2cnccn2)c2ccccc2)B(O)O)cc1	195258746	KHERXDBUGMXVGU-FPOVZHCZSA-N	432.289	1.386	50	1	IDGF	
COc1ccc(/C=N\NC(=O)C2=NO[C@@H]3[C@H]2CCN3C(=O)c2ccc([N+](=O)[O-])cc2)cc1	1857599261	OLJFRDUKOHVYSI-NLEVCYKASA-N	437.412	1.928	50	1	IDGF	
O=C(O)CN(C(=O)c1ccc(SCc2ccccc2B(O)O)nc1)c1ccc(F)cc1	202739041	YDYSHHNSZKNUQE-UHFFFAOYSA-N	440.261	1.924	50	1	IDGF	
CN(C)CCSSC[C@H](NC(=O)c1cscn1)C(=O)NCc1ccncc1	618007579	ARJVLRONUNLDQQ-HNNXBMFYSA-N	425.605	1.896	50	1	IDGF	
COc1cc2c(cc1OC)[C@@H](c1cc(B(O)O)cs1)N(C(=O)c1ccccc1N)CC2	963138896	LAFKFTWFZNLAOR-NRFANRHFSA-N	438.314	1.815	50	1	IDGF	
C=C[C@@](C)(CC=CC(C)(C)OO)O[C@@H]1O[C@H](CO)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@@H]1O	2356565266	UGRJCCZETCMCPW-IWYQETNKSA-N	430.494	1.479	50	1	IDGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)B(O)O	195285427	IDEMDGOAXVIESX-FPOVZHCZSA-N	434.305	1.514	50	1	IDGF	
CCN(CC)C1=CC(=O)[C@@]2([C@@H]1O)[C@H](Cl)C[C@]13C(OC)=C(OC)C(=O)C[C@@]21CCN3C	2356561520	GSPWOIUNBWNJMP-PWYOMFLFSA-N	438.952	1.691	50	1	IDGF	
CC1=C[C@H]2O[C@H]3[C@H](OC(=O)CCl)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(COC(=O)CCl)CC1	101337670	QVVPPKSGYUQZAN-FUZMGRJOSA-N	435.300	1.563	50	1	IDGF	
COc1ccc(C=NNC(=O)CCCC(=O)NN=Cc2ccc(OC)c(O)c2)cc1O	17420086	QLLCWEOFRADYOG-UHFFFAOYSA-N	428.445	1.886	50	3	IDGF	
Cc1cn([C@@H]2C[C@@H]3O[P@](=O)(N(CCCl)CCCl)NC[C@@H]3O2)c(O)nc1=O	299804421	RYBLMDAIFYYBNT-BGFAOVLGSA-N	427.225	1.421	50	1	IDGF	
O=C(CO[N+](=O)[O-])NNC(=O)c1ccc(-n2nc(O)cc2-c2ccc(Cl)cc2)cc1	48999337	IHTDERLDBZPNKR-UHFFFAOYSA-N	431.792	1.868	50	1	IDGF	
CC1=C[C@@H]2O[C@@H]3C(=O)[C@@H](OC(=O)CCl)[C@](C)([C@@]2(COC(=O)CCl)CC1)[C@@]31CO1	27656728	QTWLIYSPGOWHAJ-VABKYZHVSA-N	433.284	1.771	50	1	IDGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c(O)nc(=O)n(C)c2N)N1	587682824	DSJUITISCNKBDC-GYKQLYQFSA-N	431.693	1.986	50	1	IDGF	
O=C(C=CCCCCCCCCCO)N[C@@H]1C[C@]2(O)C(=O)C=C[C@H](Cl)[C@@H]2O[C@H]1O	2356813372	CGDAUTLWRDWTHB-FNCFORQESA-N	429.941	1.725	50	1	IDGF	
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	8035786	WAMWMJKOSAJPLA-XZSRICCRSA-N	429.473	1.042	50	1	IDGF	
COC(=O)C(=O)NC1=C(C#N)[C@H]2[C@@H](N3CCCC3)CCCCN2C(=O)N1c1ccccc1	102072419	ACSDEGOENRBMKO-OALUTQOASA-N	437.500	1.970	50	1	IDGF	
CCN1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O	195369875	BVWJVUXBFQLSDD-LPDLAEHUSA-N	429.473	1.042	50	1	IDGF	
O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1cccc(COc2ccc(F)cc2)c1	1911581307	QZPJIGFDZDFXGJ-WGOQTCKBSA-N	442.491	1.693	50	1	IDGF	
CCCN1C(=O)[C@H]2N[C@H](C3CCCC3)N[C@@H]2N(CCCOC(=O)CBr)C1=O	26652630	CVNUUCOUXOZJMS-HRCADAONSA-N	445.358	1.393	50	1	IDGF	
NNC(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1	586941534	ASRPLVXRTUNPIJ-UHFFFAOYSA-N	430.309	1.469	50	1	IDGF	
CCCCc1ccnc(C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)c1	26285668	SBHTXJVSGAMHEY-FXXWCXCTSA-N	432.970	1.321	50	1	IDGF	
COC(=O)C(=O)NC1=C(C#N)[C@H]2[C@H](N3CCCC3)CCCCN2C(=O)N1c1ccccc1	102072410	ACSDEGOENRBMKO-MOPGFXCFSA-N	437.500	1.970	50	1	IDGF	
Nc1c([C@@]2(CCl)NCCc3c(C(=O)O)cccc32)c(O)nc(=O)n1Cc1ccccc1	963121959	MIJXIPQLFDZJBN-QFIPXVFZSA-N	440.887	1.906	50	1	IDGF	
C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@](C)(O)C=C2C=C(C=O)[C@@](OC)(C1)O2)OC3=O	2356312778	KDZCQYKLPCTWIZ-FLGHXRHMSA-N	448.468	1.490	50	1	IDGF	
NNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	3648816	PHVKPVBPTPACDL-UHFFFAOYSA-N	437.431	1.078	50	1	IDGF	
Cc1ncc(Cn2nnc(C(=O)N/N=C/c3ccccc3Br)c2C)c(N)n1	103231856	PCNUUPFDXMGWTC-ODCIPOBUSA-N	429.282	1.842	50	1	IDGF	
CC1=C[C@@H]2O[C@H]3C(=O)[C@@H](OC(=O)CCl)[C@](C)([C@@]2(COC(=O)CCl)CC1)[C@@]31CO1	169372786	QTWLIYSPGOWHAJ-MPJAYFLISA-N	433.284	1.771	50	1	IDGF	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@]12C(=O)N(CCBr)c1ccccc12	98083901	JULYXPNIORNRKI-QGZVFWFLSA-N	446.286	1.546	50	1	IDGF	
CN1C[C@H](O)C2=C/C(=N\NC(N)=O)[C@]3(C=C21)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1	587581392	HHRPLULQGVQPMX-IOMLPBDASA-N	448.435	1.247	50	1	IDGF	
Cc1ccccc1C(=O)NNC(=O)c1cccc(NS(=O)(=O)c2cnc(O)nc2O)c1	1857760313	ASTFDWUOPGJAMW-UHFFFAOYSA-N	443.441	1.072	50	1	IDGF	
Cc1c2c(nn1C)[C@](C)([C@@H]1C=C[C@H](c3ccccc3)[C@@H]3C(=O)OC(=O)[C@@H]31)N[C@@H](C(=O)O)C2	962707037	HJZBQXBXDBDEBZ-NXUYKNSPSA-N	435.480	1.828	50	1	IDGF	
CCCCc1ccnc(C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)c1	26285688	SBHTXJVSGAMHEY-DHJJBDECSA-N	432.970	1.321	50	1	IDGF	
CCN1C(=O)[C@H]2CC[C@@H]3/C(=N/NC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O	169615298	BVWJVUXBFQLSDD-KPHWDDGVSA-N	429.473	1.042	50	1	IDGF	
CCCN1C(=O)[C@@H]2N[C@@H](C3CCCC3)N[C@H]2N(CCCOC(=O)CBr)C1=O	36123960	CVNUUCOUXOZJMS-OAGGEKHMSA-N	445.358	1.393	50	1	IDGF	
CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)CC(C#N)=C12	8018827	BMAVMJLWWOCOGL-VGSWGCGISA-N	425.441	1.382	50	1	IDGF	
O=C(CSCC(=O)N/N=C\c1cccc([N+](=O)[O-])c1)N/N=C\c1cccc([N+](=O)[O-])c1	38807592	BWSGFTCCTCBPTE-QJUDHZBZSA-N	444.429	1.837	50	1	IDGF	
CC(C)CN(CC(=O)NN(Cc1ccccc1)c1cnccn1)NC(=O)CBr	28126595	DKHBBMWOUXYACH-UHFFFAOYSA-N	449.353	1.899	50	1	IDGF	
Cc1ccc(C[C@H](NC(=O)C[C@@H](NC(=O)c2cnccn2)c2ccccc2)B(O)O)cc1	195258735	KHERXDBUGMXVGU-CTNGQTDRSA-N	432.289	1.386	50	1	IDGF	
COC1=CC(=CNNC(=O)c2ccc(CSc3nncn3C)cc2)C=C(OC)C1=O	13123148	CNDZKTUOPMKCIP-UHFFFAOYSA-N	427.486	1.869	50	3	IDGF	
COC1=CC(=O)[C@@]2([C@@H]1OC(C)=O)[C@H](Cl)C[C@]13C(OC)=C(OC)C(=O)C[C@]21CCN3C	2356544435	PIZMXSQGBOEXGK-STSJCENXSA-N	439.892	1.567	50	1	IDGF	
COc1cc(C)c(C(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1	14680926	PETDNGRBYPTDNI-JLZLBWKASA-N	446.496	1.653	50	1	IDGF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)CCl)[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1C=C(C)CC[C@@]12CO	27655363	XTPUWAPGVQOVOR-VGZSBDRYSA-N	426.893	1.900	50	1	IDGF	
NCCCC[C@@H](NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O	169998494	FVEMXCSGNPVPIT-JOCHJYFZSA-N	439.365	1.316	50	1	IDGF	
CCCN1C(=O)[C@H]2N[C@@H](C3CCCC3)N[C@H]2N(CCCOC(=O)CBr)C1=O	36123957	CVNUUCOUXOZJMS-XHSDSOJGSA-N	445.358	1.393	50	1	IDGF	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)CSc2ncccn2)C1	618007844	KNHUXWDOKSPYQN-HNNXBMFYSA-N	443.664	1.867	50	1	IDGF	
CCOC(=O)NNC(=O)[C@H](C)SC[C@@H]1NC(=O)[C@H]2[C@@H](c3ccccc3)CS[C@H]2N1	618015682	UAHQCBLXWJLNQN-BBYLVHEZSA-N	438.575	1.404	50	1	IDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](Br)C(=O)C(=O)[C@H]1Br	587370845	BZZDPHBRGPFJGE-JBCWJZNQSA-N	445.063	1.529	50	1	IDGF	
COc1ccc(/C=N/NC(=O)[C@H]2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1	1857603011	QXVXBVRIVQJMHL-IMQYADFFSA-N	444.513	1.463	50	1	IDGF	
CN1CCN(S(=O)(=O)c2ccc(C(=O)N/N=C3\CCc4cccc(O)c43)cc2)CC1	1857562402	ZFKRUXVWQRFCME-RELWKKBWSA-N	428.514	1.409	50	1	IDGF	
CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1Sc1ccccc1	170015633	OGIUPCNSPIXREF-IBGZPJMESA-N	429.351	1.536	50	1	IDGF	
CN(Cc1c(C(=O)N/N=C\c2ccc(F)cc2)nnn1-c1nonc1N)C1CCCCC1	33372425	LGCAYVSKIHTJOU-KSEXSDGBSA-N	441.471	1.900	50	1	IDGF	
COc1cccc([C@@H](CC(=O)N[C@@H](Cc2ccccc2)B(O)O)NC(=O)c2cccnc2)c1	195470965	XYYWCQWGQWQING-YADHBBJMSA-N	447.300	1.691	50	1	IDGF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(C(=O)NN)cc4[nH]3)cccc12	586941077	DQKKVKDRHXDYNL-UHFFFAOYSA-N	438.513	1.864	50	1	IDGF	
CN1C[C@H](O)C2=CC(=NNC(N)=O)[C@]3(C=C21)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1	587581394	HHRPLULQGVQPMX-YWBKXGLFSA-N	448.435	1.247	50	1	IDGF	
O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCCC2)[C@H](O)O1	36092978	CYHOOSOSVKYWRO-FXAWDEMLSA-N	439.468	1.301	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	64448230	JBBJFXNLZUTMCG-MKXGPGLRSA-N	437.364	1.206	50	1	IDGF	
N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	5541303	HGIZOLJRTGLOEO-CABCVRRESA-N	434.320	1.275	50	1	IDGF	
O=C1C([N+](=O)[O-])=CC([N+](=O)[O-])=C/C1=C\NNC(=O)C(O)(c1ccccc1)c1ccccc1	38182229	IKQNAYJGEZXTNY-BUHFOSPRSA-N	436.380	1.331	50	3	IDGF	
O=C(O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(B(O)O)c3)c2)cc1	169879938	OWDIKGPDYLATDV-UHFFFAOYSA-N	440.242	1.118	50	1	IDGF	
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@@H]12	36387015	WZKDLFKSQXDMEJ-QPLDZOAQSA-N	443.500	1.603	50	1	IDGF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CC(=O)NN)c1N	587876353	CYTJQNUYDWQSSZ-UHFFFAOYSA-N	435.311	1.827	50	1	IDGF	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@@]1(CO1)[C@H]2C/C=C1/C(=O)OC[C@H]1OC(=O)CCl	299823324	FRNOTVCCHWYIPR-YFDODBRVSA-N	442.936	1.965	50	1	IDGF	
N#CC1=C(S)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(c2ccccc2)=C[C@@H]1c1ccco1	17258984	UNJRKQHMCCKMSG-NNXMMPLQSA-N	442.493	1.185	50	1	IDGF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](O)C(C)(C)C[C@]3(O)C=C(C=O)[C@@]12O	257392047	BYWJNFQCWYEWHX-PWOUEYDMSA-N	432.469	1.350	50	1	IDGF	endogenous,in-man
Cn1cc(NC(=O)c2cc(NC(=O)CCCCl)cn2C)cc1C(=O)NCCC(=N)N	27091853	XSBAQFVKUQSBBS-UHFFFAOYSA-N	435.916	1.629	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	64448003	JBBJFXNLZUTMCG-AKHDSKFASA-N	437.364	1.206	50	1	IDGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c(N)n(C)c(=O)n(C)c2=O)N1	587682442	CIKZFGBMANXEAN-WNWIJWBNSA-N	445.720	1.584	50	1	IDGF	
O=C(Cn1nnnc1-c1ccccc1)NN1C(=O)[C@@H](Cl)[C@@H]1c1ccc([N+](=O)[O-])cc1	1857533734	XRVMREWISDNOEK-HOTGVXAUSA-N	427.808	1.470	50	1	IDGF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(CO)C[C@H](OC(=O)[C@](C)(O)CCl)[C@@H]12	2356515062	YKUQOQMKFOWHQA-VOJADWODSA-N	431.268	1.390	50	1	IDGF	
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccc(N)cc1)C(=S)c1ccc(N)cc1	96929528	GLWROTGABLXSIT-UHFFFAOYSA-N	430.559	1.218	50	1	IDGF	
CN1C(=O)[C@@]23SS[C@@H]4c5ccccc5O[C@]41C(=O)N2O[C@@]1(CCC=CC1=O)[C@@H]3O	2356866758	VOUCYTUBFKLYLN-SOXQQHAUSA-N	432.479	1.172	50	1	IDGF	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N/N=C1\C(=O)N[C@@H]2C=CCC=C12	169719147	GZLVROOKFKEZEH-FPOCJBQTSA-N	436.493	1.739	50	1	IDGF	
CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccccc1	1857640653	BMDXRMSXXQGYQL-HYARGMPZSA-N	426.477	1.153	50	1	IDGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c(N)n(C)c(=O)n(C)c2=O)N1	587682438	CIKZFGBMANXEAN-QPFGOUBPSA-N	445.720	1.584	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1[N+](=O)[O-])B(O)O	195468357	WJYRMQIIZRWZOK-HKUYNNGSSA-N	427.266	1.999	50	1	IDGF	
CC(C)C[C@H](NC(=O)c1ccccc1)[Si](O)(O)C[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	170055476	LWANWPZJHGQFSN-BPQIPLTHSA-N	436.581	1.509	50	1	IDGF	
CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@@](O3)(O2)[C@H](O)[C@H](Cl)C4=O	2356332298	DKRBXJDIXLMOMC-SIEGYJKXSA-N	430.796	1.965	50	1	IDGF	
C[C@]12O[C@H](O)[C@H](NC(=O)C=CCCCCCCC=CCO)C[C@]1(O)C(=O)C=C[C@@H]2Cl	2356723724	SAGLDGOMBPNDHV-CYOIZWBSSA-N	441.952	1.891	50	1	IDGF	
O=C(CCl)NCCCN1C(=O)C[C@](CCCNC(=O)CCl)(c2ccccc2)C1=O	169332924	MEPYFBCLYVJIEJ-HXUWFJFHSA-N	442.343	1.564	50	1	IDGF	
Oc1ccc2c3c1C1(OO1)[C@@H]1O[C@@H]1[C@]31O[C@@]3(O2)c2c(cc(Cl)cc21)C1(OO1)[C@H]1O[C@H]13	2356706193	WGBCTFSNDWXPCK-SGNPGRMLSA-N	428.736	1.656	50	1	IDGF	
N#CC1=C(S)N([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(c2ccccc2)=C[C@@H]1c1ccco1	254201629	UNJRKQHMCCKMSG-GPHVFRKRSA-N	442.493	1.185	50	1	IDGF	
CCCCCCCCCCC[C@H](N)C(=O)N[C@@H](CCN)CC(=O)NN(C)CC(=O)O	1857538796	GAUWHISLOGWESO-ROUUACIJSA-N	429.606	1.506	50	1	IDGF	
CCCCNC(=O)CC[Si](O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC	170168188	KGUIUWFDWKPSNB-IPELMVKDSA-N	431.650	1.341	50	1	IDGF	
O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(Cl)Cl	299825830	KJBZLQLGSANIFH-AAEUAGOBSA-N	430.244	1.056	50	1	IDGF	
CC1=C[C@H]2O[C@H]3C(=O)[C@@H](OC(=O)CCl)[C@](C)([C@@]2(COC(=O)CCl)CC1)[C@@]31CO1	169372787	QTWLIYSPGOWHAJ-ZFFMRBDFSA-N	433.284	1.771	50	1	IDGF	
CC=C(C)C(=O)O[C@@H]1[C@H](OCC)C(C=O)=CCCC(CO)=C[C@@H]2OC(=O)[C@@H](COC)[C@H]21	2356429105	KHPVVDUJMAHUPK-AFDCHOCNSA-N	436.501	1.912	50	1	IDGF	
CCOc1ccc(-c2c(C(=O)NNC=C3C=CC(=O)C=C3)nnn2-c2nonc2N)cc1	13120153	RIFASWCLCSKFLK-UHFFFAOYSA-N	434.416	1.112	50	3	IDGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c(O)nc(=O)n(C)c2N)N1	587686396	UVEMKCDPLUBTDH-QZTNRIJFSA-N	431.693	1.986	50	1	IDGF	
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](C[C@H](Cl)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	26990592	GGWDRZNBFUATTQ-QLBFMMANSA-N	430.900	1.062	50	1	IDGF	
COc1ccccc1N(CC(=O)NN/C=C1\C(=O)C=Cc2ccccc21)S(C)(=O)=O	13122350	USNXZOQCHCRFHG-LGMDPLHJSA-N	427.482	1.719	50	3	IDGF	
NNC(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1	587001381	YMECMXMXWISHKL-UHFFFAOYSA-N	430.262	1.897	50	1	IDGF	
CCCOc1c(B(O)O)cc(C=O)cc1[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962731702	SYIVNGKERIYUOX-MSOLQXFVSA-N	435.207	1.703	50	1	IDGF	
COc1ccccc1/C=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1	15978708	FELZDJDWDJQEDD-FMCGGJTJSA-N	447.459	1.641	50	1	IDGF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CB(O)O)c1cnccn1	653732544	WUQMIINEAMAFOJ-SFTDATJTSA-N	446.316	1.408	50	1	IDGF	
CCN1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl	26290600	PYRVRNKIHXXKAV-SQNIBIBYSA-N	437.972	1.012	50	1	IDGF	
N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O	5541312	HGIZOLJRTGLOEO-HUUCEWRRSA-N	434.320	1.275	50	1	IDGF	
O=C(CCl)Sc1nnc(-c2cc(=O)[nH]c3[nH]c(=O)[nH]c(=O)c23)n1-c1ccc(F)cc1	98083711	OCGAOOIZTKHODY-UHFFFAOYSA-N	448.823	1.149	50	1	IDGF	
COC1=CC([N+](=O)[O-])=C/C(=C\NNC(=O)CSc2nnc(-c3ccccc3)n2C)C1=O	13122108	YWMXTOINASIDHR-JLHYYAGUSA-N	442.457	1.353	50	3	IDGF	
CC#CCOc1ccc(S(=O)(=O)N[C@@H](COCCBr)C(=O)OC)cc1	28527706	NEJAILDEHMAFNM-HNNXBMFYSA-N	434.308	1.320	50	1	IDGF	
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C(C)(C)C[C@]4(O)C=C(C=O)[C@]23O)c(O)c1	257510850	PETDNGRBYPTDNI-LSHLFZESSA-N	446.496	1.653	50	1	IDGF	endogenous,in-man
COC1=C/C(=C(\C)NNC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)C=CC1=O	15880027	TXRWKNASJXINBQ-MDZDMXLPSA-N	440.445	1.139	50	3	IDGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c(O)nc(=O)n(C)c2N)N1	587686397	UVEMKCDPLUBTDH-VGDKGRGNSA-N	431.693	1.986	50	1	IDGF	
COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)c(C)c1	1857559972	UEUBLENNVZVDBH-SFTDATJTSA-N	426.322	1.888	50	1	IDGF	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(=O)NN)cc4[nH]3)c2)o1	586922679	BIMOODPHSGHTLV-UHFFFAOYSA-N	426.458	1.753	50	1	IDGF	
COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1B(O)O	962921187	GJJMUQQQEGNTID-UNMCSNQZSA-N	435.241	1.561	50	1	IDGF	
COc1ccc([C@@H]2SCC(=O)N2[C@H]2C(C#N)=C3CCCN3[C@]2(O)N2CCOCC2)cc1	103219882	PINAJUQPQQSAFJ-FDFHNCONSA-N	442.541	1.503	50	1	IDGF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C(Cl)C(=O)C3=C(CO)C[C@@H](OC(=O)[C@@](C)(O)CCl)[C@@H]12	238779140	YKUQOQMKFOWHQA-VLEDJHOKSA-N	431.268	1.390	50	1	IDGF	
CCN1C(=O)[C@@H]2[C@@H](CC[C@@H]3C(=NNC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@H]32)C1=O	254015038	BVWJVUXBFQLSDD-DWCYTIQESA-N	429.473	1.042	50	1	IDGF	
O=C(CCCC[C@@H]1CCSS1)O[C@H]1C[C@H](n2cc(F)c(O)nc2=O)O[C@@H]1CO	653709666	AVEZQSILLDDILW-YXCITZCRSA-N	434.511	1.994	50	1	IDGF	
CN1C(=O)[C@@]23SS[C@@H]4c5ccccc5O[C@]41C(=O)N2O[C@]1(CCC=CC1=O)[C@@H]3O	2356866755	VOUCYTUBFKLYLN-QYESJMSASA-N	432.479	1.172	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@H](NC(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1)B(O)O	195469519	RQBAXCFBBPJQDW-ROUUACIJSA-N	428.254	1.394	50	1	IDGF	
N#CSC[C@@]1(c2ccc(O)c(O)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963202042	HLMWUDTZXHAUPF-PJSUUKDQSA-N	425.470	1.037	50	1	IDGF	
O=C(Cn1nc(Cc2cccs2)n(/N=C/c2cccnc2)c1=O)N/N=C/c1cccnc1	299824717	BOAGPCUUORMADN-GUJRAXHGSA-N	446.496	1.520	50	1	IDGF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NN)[nH]c3ccc(Cl)cc23)c1	3606718	AHWPGWNNWNQYNI-UHFFFAOYSA-N	434.905	1.991	50	1	IDGF	
CCCCc1ccnc(C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)c1	253706606	SBHTXJVSGAMHEY-CHLLUEFZSA-N	432.970	1.321	50	1	IDGF	
COC(=O)C(=O)NC1=C(C#N)[C@@H]2[C@H](N3CCCC3)CCCCN2C(=O)N1c1ccccc1	102072403	ACSDEGOENRBMKO-RTBURBONSA-N	437.500	1.970	50	1	IDGF	
N#CC1=C(S)N([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C(c2ccccc2)=C[C@@H]1c1ccco1	105528851	UNJRKQHMCCKMSG-ACBUUASLSA-N	442.493	1.185	50	1	IDGF	
COC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CI	473136392	QSXGOSYHJJQGOA-SNVBAGLBSA-N	428.267	1.774	50	1	IDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](Br)C(=O)C(=O)[C@H]1Br	587370950	BZZDPHBRGPFJGE-XXLQHYSLSA-N	445.063	1.529	50	1	IDGF	
CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N\NC(=O)OCc1ccccc1)C[C@@H](O)[C@H]3O	103854652	BVWJVUXBFQLSDD-LIHBQEHDSA-N	429.473	1.042	50	1	IDGF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C[C@H](C(=O)NN)N1CCOCC1	587863367	HSKFRZZMXRHXBU-OAHLLOKOSA-N	441.410	1.299	50	1	IDGF	
Cc1ccc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cnc(O)nc3O)cc2)cc1	1857759202	ZWSQGLUQELJLEV-UHFFFAOYSA-N	443.441	1.072	50	1	IDGF	
CN1CCN(c2ccc3nc(C4=C(O)C(=O)c5c(nc(CCl)n5C)C4=O)[nH]c3n2)CC1	1656733	QXJCOJZJIVPZDU-UHFFFAOYSA-N	441.879	1.530	50	1	IDGF	
Cc1cc(=O)oc2cc(OCC(=O)NNS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc12	15510979	RXKLORKEXAPXCC-UHFFFAOYSA-N	433.398	1.398	50	1	IDGF	
CN(Cc1c(C(=O)N/N=C\c2cccc(O)c2)nnn1-c1nonc1N)c1ccccc1	33361391	FFOGVUHQVDOHFT-JJFYIABZSA-N	433.432	1.338	50	1	IDGF	
C[C@]1(C(=O)CCl)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963700242	CYZYBEJXCFLTSN-SPEDKVCISA-N	430.888	1.742	50	1	IDGF	
O=C(NCc1ccc(B(O)O)cc1)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1	1857584802	MBTVTRWFMJEGMA-UHFFFAOYSA-N	433.189	1.484	50	1	IDGF	
C=C1C(=O)[C@@]23[C@H]4CC[C@@H]1[C@H]2OC(C)(C)O[C@]31OC[C@]42C(=O)C(C=O)=CC(C)(C)[C@H]2[C@@H]1O	103292730	HPUOGVCKEJYHNB-NNZVJBNJSA-N	428.481	1.727	50	1	IDGF	
CC1=C[C@H]2O[C@H]3[C@H](OC(=O)CCl)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CCl)CC1	101337664	QVVPPKSGYUQZAN-RCMNRZCXSA-N	435.300	1.563	50	1	IDGF	
CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1	9140707	HWVDYZCBBDDNKY-HZHRSRAPSA-N	444.513	1.820	50	3	IDGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)Cc1ccccc1)B(O)O	1772652659	FYRFOQBOEFAQNE-SFTDATJTSA-N	425.338	1.982	50	1	IDGF	
O=C(CCl)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	1772592378	OLEINWHPOSEZNI-MXKPZRPRSA-N	430.932	1.726	50	1	IDGF	
N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc(Cl)ccc3Cl)CN2C1	40475139	TVYVEHUIKOECIX-NSHDSACASA-N	427.269	1.505	50	1	IDGF	
Cc1c(O)ccc2c1[C@H](c1cccc(B(O)O)c1OCc1ccccc1)N[C@H](C(=O)O)C2	963558102	ZXBFLIVYQPLGEI-UGKGYDQZSA-N	433.269	1.648	50	1	IDGF	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)CC1	1857617430	YAUZEVNDGXXXQG-RELWKKBWSA-N	428.514	1.409	50	1	IDGF	
CC(=O)OC[C@]12C[C@H](Br)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	27652965	YXARXUYNQNLHLF-LVJXWLTRSA-N	445.306	1.498	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@H](NC(=O)c1cccnc1)c1cccc([N+](=O)[O-])c1)B(O)O	195469509	JDYRZNPCMFHVFX-ROUUACIJSA-N	428.254	1.394	50	1	IDGF	
COc1ccc(B(O)O)cc1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963132650	BVZAATMLQMTVML-HIFRSBDPSA-N	434.279	1.167	50	1	IDGF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B(O)O	195479189	MQMHIOPMTAJOHV-NHCUHLMSSA-N	441.337	1.336	50	1	IDGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(F)c(F)c1)B(O)O	1772646134	NOUFGJXBMSVSAG-PMACEKPBSA-N	447.291	1.918	50	1	IDGF	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)c2ccc3nn[nH]c3c2)CC1	618007889	MDQZVAVZVALNPS-UHFFFAOYSA-N	436.607	1.869	50	1	IDGF	
CS(=O)(=O)NNC(=O)Cn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1	12490046	ZZHHBXGPNRFDCA-UHFFFAOYSA-N	436.881	1.153	50	3	IDGF	
Cc1c(O)ccc2c1[C@](CBr)(c1ccc(O)c(C(N)=O)c1)N[C@H](C(=O)O)C2	963466756	FIZRHGUABDXIQG-DJJJIMSYSA-N	435.274	1.743	50	1	IDGF	
CCOc1cc(NC(C)=O)ccc1C(=O)NNS(=O)(=O)c1ccc(NC(C)=O)cc1	1660574	YHNCGIWTIXFFKZ-UHFFFAOYSA-N	434.474	1.625	50	1	IDGF	
COc1ccc(CC(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)c(B(O)O)c1	1772632112	OGPSTAGPAKIGPU-UHFFFAOYSA-N	438.211	1.401	50	1	IDGF	
CN[C@@H](C)C(=O)N[C@H]1CCCCN(CC(=O)NNc2ccc(Cl)c(Cl)c2)C1=O	64691659	QZLHRUWKJVXDOP-NHYWBVRUSA-N	430.336	1.542	50	1	IDGF	
CC(C)C1=C2[C@@H]3[C@H](O)C=C(C=O)[C@@H]4[C@H](O[C@@H]5OC[C@H](O)C(=O)[C@@]54O)[C@]3(C)CC[C@]2(C)CC1	2356698480	XJRSDUXTNZEZSN-YHUHBBRSSA-N	446.540	1.688	50	1	IDGF	
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1	13676672	PZIRTMUUDNWDHP-BGPOSVGRSA-N	434.408	1.256	50	1	IDGF	
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1	31501600	PETDNGRBYPTDNI-QSNWBFGMSA-N	446.496	1.653	50	1	IDGF	
CC1=C(C(=O)NNC(=O)c2ccccc2O)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1	103293772	XOFSHABMRBHPAJ-INIZCTEOSA-N	427.442	1.554	50	1	IDGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c(N)n(C)c(=O)n(C)c2=O)N1	587682432	CIKZFGBMANXEAN-CQLKUDPESA-N	445.720	1.584	50	1	IDGF	
C[C@]12O[C@H](O)[C@H](NC(=O)C=CCCCCCCC=CCO)C[C@@]1(O)C(=O)C=C[C@H]2Cl	2356723726	SAGLDGOMBPNDHV-LQDXOGNASA-N	441.952	1.891	50	1	IDGF	
CSSc1cccc2cccc(COC(=O)[C@@H]3C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CN)O3)c12	27703649	SAIJXSOJTCLAFJ-UJYOZEIHSA-N	439.555	1.452	50	1	IDGF	
CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NNCc1ccc(O)c(O)c1O	1772605866	CDUXXHWIBXCQBH-OAHLLOKOSA-N	433.461	1.766	50	1	IDGF	
CC=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C=C(CO)CCC=C(C=O)[C@H]1OCC)OC(=O)[C@H]2COC	2356429106	KHPVVDUJMAHUPK-FCMAGTKHSA-N	436.501	1.912	50	1	IDGF	
CN1C[C@H](O)C2=CC(=NNC(N)=O)[C@]3(C=C21)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1	587581390	HHRPLULQGVQPMX-FOMLIJIXSA-N	448.435	1.247	50	1	IDGF	
CCCOc1c(B(O)O)cc(C=O)cc1[C@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962731706	SYIVNGKERIYUOX-ROUUACIJSA-N	435.207	1.703	50	1	IDGF	
CN(C)[N+](=O)NOc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	377803819	YBVAJGWALOBFJK-UHFFFAOYSA-N	437.301	1.684	50	1	IDGF	
CC(C)(C(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccc(S(=O)(=O)/C=C/C#N)cc1	147429621	IBBRPQATCJVVKB-QLKAYGNNSA-N	447.538	1.739	50	1	IDGF	
C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCN1CCOCC1	618016883	BYEOTNQHJYJIET-MSOLQXFVSA-N	446.683	1.395	50	1	IDGF	
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@@H]12	36387012	WAMWMJKOSAJPLA-ADNHRZFASA-N	429.473	1.042	50	1	IDGF	
CC(=O)N/N=C/c1c(Cl)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12	49021314	YZEOGUDFUWSXFB-XPYKUCGISA-N	436.679	1.683	50	1	IDGF	
O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2cccc(B(O)O)c2)CC1	215283440	IILLKBXSLNSZHT-RMKNXTFCSA-N	443.106	1.127	50	1	IDGF	
C[C@]12O[C@H](O)[C@H](NC(=O)C=CCCCCCCC=CCO)C[C@]1(O)C(=O)C=C[C@H]2Cl	2356723723	SAGLDGOMBPNDHV-BVNLLZHESA-N	441.952	1.891	50	1	IDGF	
CC(C)(N)CNC(=O)C(=O)NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	49757134	IPNFIBILQGZNIS-UHFFFAOYSA-N	435.565	1.973	50	1	IDGF	
O=C(NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)C(=O)NC1CCNCC1	49763133	WWZGKMLYFSRVRL-UHFFFAOYSA-N	447.576	1.988	50	1	IDGF	
NNC(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1	586942824	LQMKBKYJHWWTGG-UHFFFAOYSA-N	428.301	1.994	50	1	IDGF	
O=C([C@@H]1Cc2ccccc2C2(CCN(Cc3ccccc3B(O)O)CC2)N1)C(F)(F)F	962704909	DRWJETSZJWGENZ-IBGZPJMESA-N	432.251	1.503	50	1	IDGF	
CC(=O)OC[C@]12C[C@H](Br)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	169373218	YXARXUYNQNLHLF-QDITUVQOSA-N	445.306	1.498	50	1	IDGF	
CCOC(=O)NNC(=O)[C@H](C)SC[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@@H]2c1ccccc1	618015683	UAHQCBLXWJLNQN-QLYUBFPQSA-N	438.575	1.404	50	1	IDGF	
CC(=O)O[C@@H]1CCC(CCl)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@@H]2[C@H](C)C(=O)C=C[C@@]12C	2356806271	VQPVRUREHAAETA-ABDNMKNYSA-N	440.920	1.928	50	1	IDGF	
C=CCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1O	149794922	IVOJVRAZVMZLCX-WGOQTCKBSA-N	431.496	1.900	50	1	IDGF	
CCNC(=S)NNC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3	1772636087	MQGRFZZVEMQCLC-UHFFFAOYSA-N	425.605	1.964	50	1	IDGF	
CN1CCCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)CC1	1857582494	LFBKEUGPTUXAFC-FCDQGJHFSA-N	442.541	1.799	50	1	IDGF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1C[C@]2(C)[C@@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(C=O)[C@@]12O	14680939	BYWJNFQCWYEWHX-WGMJSIGDSA-N	432.469	1.350	50	1	IDGF	endogenous,in-man
C=C[C@](C)(CC=CC(C)(C)OO)O[C@H]1O[C@H](CO)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@@H]1O	2356565269	UGRJCCZETCMCPW-XQLPPFSOSA-N	430.494	1.479	50	1	IDGF	
CCOC(=O)Nc1cc(N[C@H](/C=N/NC(C)=O)C(=O)OCC)c(OC)cc1NC(C)=O	5582187	ARRNHPZTQZITMM-OVEPSTSESA-N	437.453	1.688	50	1	IDGF	
C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCN1CCCC1=O	618017011	DSVXCVZIRHKXMB-SJORKVTESA-N	444.667	1.685	50	1	IDGF	
C[C@H]1O[C@@H](N(O)CCCc2ccc(N(CCCl)CCCl)cc2)[C@H](O)[C@@H](O)[C@H]1O	64454196	SOVJXSIXNNRGSF-CAEUUNHDSA-N	437.364	1.422	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O	64448235	JBBJFXNLZUTMCG-VJANTYMQSA-N	437.364	1.206	50	1	IDGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c(N)n(C)c(=O)n(C)c2=O)N1	587686799	XMWBDXXTWGMSKS-WNWIJWBNSA-N	445.720	1.584	50	1	IDGF	
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1	14680929	PETDNGRBYPTDNI-NNAQPUAVSA-N	446.496	1.653	50	1	IDGF	endogenous,in-man
COc1ncccc1C(=O)N[C@@H](CSSCCN(C)C)C(=O)NCc1ccncc1	618007988	PIYRDVJPJFVAFR-KRWDZBQOSA-N	449.602	1.843	50	1	IDGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccccc1)B(O)O	1772623700	RSYNCSWIHKUMQE-SFTDATJTSA-N	425.338	1.683	50	1	IDGF	
O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1cccc(COc2ccccc2F)c1	1911575185	HGSOISFCLISKNZ-WGOQTCKBSA-N	442.491	1.693	50	1	IDGF	
C/C=C(/C)C(=O)O[C@@H]1[C@@H](OCC)/C(C=O)=C\CC/C(CO)=C/[C@H]2OC(=O)[C@H](COC)[C@H]12	238773915	KHPVVDUJMAHUPK-JDXSNDCISA-N	436.501	1.912	50	1	IDGF	
O=C(NC[C@H]1CN(c2ccc(N3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(Cl)Cl	3986753	YRADNRPQAIXUBE-ZDUSSCGKSA-N	434.301	1.638	50	1	IDGF	
COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34C(OC)=C(OC)C(=O)C[C@@]23CCN4C)[C@H]1OC(C)=O	2356544434	PIZMXSQGBOEXGK-AZJNEWIHSA-N	439.892	1.567	50	1	IDGF	
CC(C)Oc1cc(B(O)O)cc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1	962674284	WBRHYXJUMOPRSC-XUZZJYLKSA-N	434.301	1.890	50	1	IDGF	
CCCOc1c(B(O)O)cc(C=O)cc1[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962731704	SYIVNGKERIYUOX-QZTJIDSGSA-N	435.207	1.703	50	1	IDGF	
Cc1cc2c(cc1O)[C@@](CBr)(c1ccc(O)c(C(N)=O)c1)N[C@H](C(=O)O)C2	963475047	ZOPFBWMHKJFVCY-IFXJQAMLSA-N	435.274	1.743	50	1	IDGF	
O=C(CO[N+](=O)[O-])NNC(=O)c1ccc(-n2nc(O)cc2-c2ccc([N+](=O)[O-])cc2)cc1	49013860	XFXVNFRJQBUAQB-UHFFFAOYSA-N	442.344	1.122	50	1	IDGF	
CN1C(=O)[C@@]23SS[C@@H]4c5ccccc5O[C@]41C(=O)N2O[C@@]1(CCC=CC1=O)[C@H]3O	2356866761	VOUCYTUBFKLYLN-XABSUIGJSA-N	432.479	1.172	50	1	IDGF	
COc1cc(OC)c([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(B(O)O)c1	962969305	QDHOUVHMMKHFAV-SJCJKPOMSA-N	427.596	1.004	50	1	IDGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c(N)n(C)c(=O)n(C)c2=O)N1	587686794	XMWBDXXTWGMSKS-CQLKUDPESA-N	445.720	1.584	50	1	IDGF	
C[C@@H]1N[C@H](C(=O)NNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)Cc2c1[nH]c1ccccc21	72106182	MMGRMCRMBYUXLU-FPSMJMQUSA-N	430.512	1.942	50	1	IDGF	
Cc1c(O)ccc2c1[C@@](CBr)(c1ccc(O)c(C(N)=O)c1)N[C@H](C(=O)O)C2	963466758	FIZRHGUABDXIQG-ORAYPTAESA-N	435.274	1.743	50	1	IDGF	
Cc1ccc(C/C=N/NC(=O)Cn2nc(N3CCN(c4ccccn4)CC3)ccc2=O)cc1	43066816	ZCJQIPCGDMHMAM-LGJNPRDNSA-N	445.527	1.618	50	1	IDGF	
CC1=C(C(=O)NNC(=O)c2ccccc2O)[C@H](c2ccc(N(C)C)cc2)NC(=S)N1	103295036	VRNIUESKPAKUCB-SFHVURJKSA-N	425.514	1.712	50	1	IDGF	
Cc1cn([C@@H]2C[C@@H]3O[P@@](=O)(N(CCCl)CCCl)N(C)C[C@H]3O2)c(=O)nc1O	299804427	YJTMMGOWKMSFJI-AGSLWMMFSA-N	441.252	1.763	50	1	IDGF	
COc1ccc(B(O)O)cc1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963132652	BVZAATMLQMTVML-UKRRQHHQSA-N	434.279	1.167	50	1	IDGF	
Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccccc2F)c1CN1CCc2ccccc21	15979221	WIDPOUMJWZGGNS-MYKKPKGFSA-N	447.434	1.698	50	1	IDGF	
C[C@H]1O[C@@H](n2cc(F)c(NC(=O)Oc3ccc([N+](=O)[O-])cc3)nc2=O)[C@@H]2OC(=O)O[C@H]12	84670106	JSEJBEZLXHMDDQ-UBPLGANQSA-N	436.308	1.723	50	1	IDGF	
O=C(Cn1nnnc1-c1ccccc1)NN1C(=O)[C@H](Cl)[C@H]1c1ccc([N+](=O)[O-])cc1	1857533735	XRVMREWISDNOEK-HZPDHXFCSA-N	427.808	1.470	50	1	IDGF	
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1cccc(C(F)(F)F)c1)B(O)O	170115092	MPDXGDMZDLZNEX-IRXDYDNUSA-N	443.275	1.255	50	1	IDGF	
Cc1cc2c(cc1O)[C@](CBr)(c1ccc(O)c(C(N)=O)c1)N[C@H](C(=O)O)C2	963475048	ZOPFBWMHKJFVCY-LIRRHRJNSA-N	435.274	1.743	50	1	IDGF	
NN(C(=O)c1ccncc1)c1nc(Nc2ccccc2)nc(N(N)C(=O)c2ccncc2)n1	58494430	YIOWJZYEVAQTGN-UHFFFAOYSA-N	442.443	1.446	50	1	IDGF	
CN(C)CCSSCCNC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	618009008	ONARSDOAYOXYDH-HNNXBMFYSA-N	428.580	1.216	50	1	IDGF	
O=c1c2ccc3c(=O)n(CCN=C=S)c(=O)c4ccc(c(=O)n1CCN=C=S)c2c34	73224682	INSIFRGVOLCKCG-UHFFFAOYSA-N	436.474	1.271	50	1	IDGF	
C#CCN(NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1	299832514	IBZDELPQWOHSOU-RXVVDRJESA-N	447.539	1.790	50	1	IDGF	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N/N=C1\C(=O)N[C@H]2C=CCC=C12	169719148	GZLVROOKFKEZEH-GYGWLHPRSA-N	436.493	1.739	50	1	IDGF	
CC1=C(C(=O)NNC(=O)c2ccccc2O)[C@@H](c2ccc(N(C)C)cc2)NC(=S)N1	103295039	VRNIUESKPAKUCB-GOSISDBHSA-N	425.514	1.712	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@H](NC(=O)C(=O)OC(C)(C)C)c1cccc(Cl)c1)B(O)O	195475140	SEUUDCUDKFMMOR-HOTGVXAUSA-N	440.733	1.772	50	1	IDGF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)[C@@H](CC(C)C)[C@H]12	238773008	WYZJBFDJUPUJOF-ZJHZRWQISA-N	442.936	1.577	50	1	IDGF	
CN(C)c1ccc([C@H]2[C@@H](Cl)C(=O)N2NC(=O)Cn2nnnc2-c2ccccc2)cc1	1857581882	KUYUZPGVOYRGCS-MSOLQXFVSA-N	425.880	1.628	50	1	IDGF	
O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCl	263621179	WLEADEPGUSFGIL-OALUTQOASA-N	447.919	1.356	50	1	IDGF	in-vitro
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@]1(CO1)[C@H]2C/C=C1/C(=O)OC[C@H]1OC(=O)CCl	299823319	FRNOTVCCHWYIPR-FWUMLCNWSA-N	442.936	1.965	50	1	IDGF	
NNC(=O)c1[nH]nc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890477	IWZPOCYWAVBZGD-UHFFFAOYSA-N	445.104	1.793	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@H](NC(=O)c1cccnc1)c1ccccc1[N+](=O)[O-])B(O)O	195469499	UQUIABZWIKPTJX-WMZOPIPTSA-N	428.254	1.394	50	1	IDGF	
O=C(Cc1ccc(F)cc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1	1772607544	SUAPSCJWRRDSDV-UHFFFAOYSA-N	426.175	1.532	50	1	IDGF	
COc1cc(C)c(C(=O)O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@@]23O)c(O)c1	14680928	PETDNGRBYPTDNI-OORWWCFASA-N	446.496	1.653	50	1	IDGF	endogenous,in-man
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)CCl)[C@](C)([C@@]2(COC(=O)CCl)CC1)[C@@]31CO1	5639619	LWEXKWITLRINLA-WPIMETDJSA-N	435.300	1.563	50	1	IDGF	
NCCCC[C@H](NC(=O)CN(Cc1ccccc1)C(=O)CCc1ccccc1)B(O)O	170114926	URKMPCVXBJBNFU-NRFANRHFSA-N	425.338	1.274	50	1	IDGF	
CCCN1C(=O)[C@@H]2N[C@@H](C3CCCC3)N[C@@H]2N(CCCOC(=O)CBr)C1=O	26652615	CVNUUCOUXOZJMS-BZUAXINKSA-N	445.358	1.393	50	1	IDGF	
COc1ncccc1C(=O)N[C@@H](CSSCCN(C)C)C(=O)NCc1cccnc1	618007857	KUONJSDBNUVVBI-KRWDZBQOSA-N	449.602	1.843	50	1	IDGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cc(C(C)(C)C)ccn2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O	253699081	HQCLVRAOFUVIHQ-GYDQUXHTSA-N	432.970	1.275	50	1	IDGF	
COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)N[C@@H](CC(C)C)B(O)O)cc1	1772620230	JFGCVTIRCPELFR-SFTDATJTSA-N	441.337	1.649	50	1	IDGF	
C[C@@]12O[C@@H](O)[C@@H](NC(=O)/C=C\CCCCCC/C=C/CO)C[C@@]1(O)C(=O)C=C[C@H]2Cl	238786107	SAGLDGOMBPNDHV-MVIBOBSGSA-N	441.952	1.891	50	1	IDGF	
O=C(C=CCCCCCCCCCO)N[C@@H]1C[C@]2(O)C(=O)C=C[C@H](Cl)[C@H]2O[C@@H]1O	2356813373	CGDAUTLWRDWTHB-GTKPJJQQSA-N	429.941	1.725	50	1	IDGF	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2ccc3nn[nH]c3c2)C1	618007985	PGYHXRZXHRQFFD-HNNXBMFYSA-N	436.607	1.869	50	1	IDGF	
COC1=C/C(=C/NNC(=O)C2CCN(C[C@@H](O)COCc3ccccc3)CC2)C=CC1=O	15962070	RLAXMFXOSGKDTH-CKNGIZQFSA-N	441.528	1.450	50	3	IDGF	
C=C1CC[C@@H](OC(C)=O)[C@@]2(C)C=CC(=O)[C@H](C)[C@@H]2[C@@H](O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl	138636344	HENRLMNHFQWNTI-BUAJFIRFSA-N	440.920	1.927	50	1	IDGF	
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O	5541309	HGIZOLJRTGLOEO-LSDHHAIUSA-N	434.320	1.275	50	1	IDGF	
CCCCc1ccnc(C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)c1	26285676	SBHTXJVSGAMHEY-VCPIGUDOSA-N	432.970	1.321	50	1	IDGF	
N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O	5541322	OXOMUDWJVNLBPP-GJZGRUSLSA-N	434.320	1.275	50	1	IDGF	
COc1cccc([C@@H](CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)C(=O)OC(C)(C)C)c1	195475171	FJQZSNCLPLNYJP-SJORKVTESA-N	436.314	1.127	50	1	IDGF	
NC(=O)N/N=C/c1c(Cl)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12	49020889	ZIMFOVRECXJPIO-VLZQWRJUSA-N	437.667	1.215	50	1	IDGF	
CCCn1c(=O)c2[nH]c(CCCCCNC(=O)CBr)nc2n(CCC)c1=O	12405648	ZUXZMCGFZZAESD-UHFFFAOYSA-N	442.358	1.930	50	1	IDGF	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3	504472436	IUWMXNPPXWLHGJ-GJTXAAFPSA-N	441.477	1.719	50	1	IDGF	biogenic
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	64448001	JBBJFXNLZUTMCG-YRXWBPOGSA-N	437.364	1.206	50	1	IDGF	
C=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)CCl)[C@@]2(C)[C@@]3(CO3)[C@H]1O[C@@H]1C=C(C)CC[C@@]12CO	100949601	XTPUWAPGVQOVOR-MKXLOECBSA-N	426.893	1.900	50	1	IDGF	
CS(=O)(=O)N(CCNS(=O)(=O)CCl)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1	29484368	OEBDSBUSCWGEEI-WBVHZDCISA-N	435.999	1.126	50	1	IDGF	
N#C/C(=C/c1cnc[nH]1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C\c2cnc[nH]2)c1	103265834	MKSKXWABRXIVHR-OYUQAUEZSA-N	426.440	1.580	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	64448236	JBBJFXNLZUTMCG-CADBVGFASA-N	437.364	1.206	50	1	IDGF	
CCN1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	17723725	BVWJVUXBFQLSDD-ADNHRZFASA-N	429.473	1.042	50	1	IDGF	
NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl	27310420	VHLUMFWONFKFSM-ROUUACIJSA-N	445.903	1.692	50	1	IDGF	
CN(C)c1cccc2c(S(=O)(=O)NCC(=O)NCC[S@@](=O)CCl)cccc12	28870489	GDEQKKBMPCAWEP-SANMLTNESA-N	431.967	1.245	50	1	IDGF	
CCOC(=O)Nc1cc(N[C@@H](/C=N/NC(C)=O)C(=O)OCC)c(OC)cc1NC(C)=O	5582191	ARRNHPZTQZITMM-UWSDUSPXSA-N	437.453	1.688	50	1	IDGF	
Cc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cc1	34689931	RMLOJVZIZFAOOU-FBHDLOMBSA-N	433.388	1.880	50	1	IDGF	
Cn1cc(NC(=O)c2cc(NC(=O)C(Cl)Cl)cn2C)cc1C(=O)NCCC(=N)N	27104379	FBIRVKLRDJYKGW-UHFFFAOYSA-N	442.307	1.414	50	1	IDGF	
CO[C@@H](C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1)c1ccccc1B(O)O	1772635761	SWRCLMATQLSEOY-GOSISDBHSA-N	438.211	1.538	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	64436660	JBBJFXNLZUTMCG-RDGPPVDQSA-N	437.364	1.206	50	1	IDGF	
CN1CC(=O)N=C1NCCN(CCCl)c1ccc2nc(CCCC(=O)O)n(C)c2c1	299853793	QCDCKSPZRGZZAH-UHFFFAOYSA-N	434.928	1.443	50	1	IDGF	
CO[C@H](C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1)c1ccccc1B(O)O	1772635762	SWRCLMATQLSEOY-SFHVURJKSA-N	438.211	1.538	50	1	IDGF	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N/N=C1\C(=O)N[C@@H]2C=CC=C[C@@H]12	58655641	OKQDEWXBCHGTNU-SKLYLUMZSA-N	436.493	1.595	50	1	IDGF	
O=C(CCN1CCOCC1)NN/C=C1\C=C(Br)C=C(Br)C1=O	13124343	QVVBELHRWRUKQR-MDZDMXLPSA-N	435.116	1.354	50	3	IDGF	
Cc1cn([C@H]2C[C@@H]3O[P@@](=O)(N(CCCl)CCCl)NC[C@@H]3O2)c(=O)[nH]c1=O	28238107	RYBLMDAIFYYBNT-HPEKIYBJSA-N	427.225	1.009	50	1	IDGF	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(F)c2)c1CN1CCCCCC1	15935630	ZUUNPDZQRUREKY-SSDVNMTOSA-N	427.444	1.512	50	3	IDGF	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](Cl)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO	118934025	GGWDRZNBFUATTQ-JXODKWRPSA-N	430.900	1.062	50	1	IDGF	
O=C(N/N=C/c1ccccc1)[C@H](CO)NS(=O)(=O)c1ccc(Br)cc1	40836307	KNYNAMQNXPOAES-ZNBBLSJYSA-N	426.292	1.239	50	1	IDGF	
NNC(=O)c1n[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br	587890354	BUAXHQBNPASCAN-UHFFFAOYSA-N	445.104	1.793	50	1	IDGF	
CCn1cc(C(=O)NCCOC)c(=O)c2cc(/C(C)=N/NC(=O)c3ccncc3)ccc21	1857564919	VWRUXPPOJHWAFD-CVKSISIWSA-N	435.484	1.947	50	1	IDGF	
NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CCl	27310430	VHLUMFWONFKFSM-MSOLQXFVSA-N	445.903	1.692	50	1	IDGF	
N#CC1=C(N)OC2=C(OC(CO)=C[C@]23NCCc2nc4ccccn4c23)[C@@H]1c1ccncc1	962987356	VZWXUMHWEYRDSX-NTKDMRAZSA-N	440.463	1.696	50	1	IDGF	
CC=C(C)C(=O)O[C@@H]1[C@H](OCC)C(C=O)=CCCC(CO)=C[C@@H]2OC(=O)[C@H](COC)[C@H]21	2356429108	KHPVVDUJMAHUPK-XNTOXWQXSA-N	436.501	1.912	50	1	IDGF	
O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCCC2)[C@@H](O)O1	36092977	CYHOOSOSVKYWRO-PXNSSMCTSA-N	439.468	1.301	50	1	IDGF	
Cc1cn([C@@H]2C[C@@H]3O[P@](=O)(N(CCCl)CCCl)N(C)C[C@H]3O2)c(=O)nc1O	299804429	YJTMMGOWKMSFJI-JNIJBTAZSA-N	441.252	1.763	50	1	IDGF	
COc1cccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)c1	33392458	GMAAJDOWKUTLHA-FMCGGJTJSA-N	447.459	1.641	50	1	IDGF	
O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)COc1ccccc1Cl	17199956	CWMXZXYUDAEEKI-UHFFFAOYSA-N	430.642	1.652	50	3	IDGF	
O=C(Cn1nnnc1-c1ccccc1)NN1C(=O)[C@H](Cl)[C@@H]1c1ccc([N+](=O)[O-])cc1	1857533733	XRVMREWISDNOEK-CVEARBPZSA-N	427.808	1.470	50	1	IDGF	
Cc1c2c(nn1CC(=O)N/N=C/c1ccc(O)cc1O)-c1ccccc1S(=O)(=O)N2C	45253835	IHTGJYOIBAYZJE-UFFVCSGVSA-N	441.469	1.559	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	64448232	JBBJFXNLZUTMCG-NCXUSEDFSA-N	437.364	1.206	50	1	IDGF	
NCCCN[C@H](CCCN)C(=O)NCCc1ccc(N(CCCl)CCCl)cc1	27425452	ZWRFEHZWNQZIPG-LJQANCHMSA-N	432.440	1.675	50	1	IDGF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](O)C(C)(C)C[C@@]3(O)C=C(C=O)[C@@]12O	257392048	BYWJNFQCWYEWHX-SRQQTXLJSA-N	432.469	1.350	50	1	IDGF	endogenous,in-man
C=C[C@](C)(C/C=C/C(C)(C)OO)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@H]1O	238763991	UGRJCCZETCMCPW-YFAQLYNGSA-N	430.494	1.479	50	1	IDGF	
NCCCC[C@H](NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O	169998497	FVEMXCSGNPVPIT-QFIPXVFZSA-N	439.365	1.316	50	1	IDGF	
CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	66139254	NYAMAGOBOMGIJM-KPKJPENVSA-N	426.388	1.451	50	1	IDGF	
CCN(CC)C1=CC(=O)[C@@]2([C@@H]1O)[C@H](Cl)C[C@]13C(OC)=C(OC)C(=O)C[C@]21CCN3C	2356561519	GSPWOIUNBWNJMP-OIMRRDSFSA-N	438.952	1.691	50	1	IDGF	
COC1=CC(=CNNC(=O)CN2CCN(Cc3ccc(C)cc3)CC2)C=C(OC)C1=O	36202595	VNFIBDPTRDTJLH-UHFFFAOYSA-N	426.517	1.261	50	3	IDGF	
N#CC1=C(S)N([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(c2ccccc2)=C[C@H]1c1ccco1	254201632	UNJRKQHMCCKMSG-UHZWUPIGSA-N	442.493	1.185	50	1	IDGF	
CN(Cc1c(C(=O)N/N=C\c2cccc(F)c2)nnn1-c1nonc1N)c1ccccc1	33361387	DMIQDFVAWYLMBO-KSEXSDGBSA-N	435.423	1.772	50	1	IDGF	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC=C2C=C(OC)C(=O)C(OC)=C2)c1	13121686	JOEXALSSOFLPIX-UHFFFAOYSA-N	435.502	1.479	50	3	IDGF	
CC(C)C[C@H](NC(=O)c1ccccc1)[Si](O)(O)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)O	170055481	LWANWPZJHGQFSN-RYQLBKOJSA-N	436.581	1.509	50	1	IDGF	
NC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CCl	27310425	VHLUMFWONFKFSM-QZTJIDSGSA-N	445.903	1.692	50	1	IDGF	
C/C(NNC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)=C1/C=CC=CC1=O	100494377	HKBFZLUNHZHUOX-FYWRMAATSA-N	447.459	1.072	50	3	IDGF	
Cn1c(CBr)nc2cc3c(=O)n(C)c(CBr)nc3cc2c1=O	27635215	LBPJVJJCANZRKM-UHFFFAOYSA-N	428.084	1.970	50	1	IDGF	
CCOC(=O)CC(=O)C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)c1ccccc1	2356760317	XJIYVXYYMNYNEZ-QFIPXVFZSA-N	448.591	1.943	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	64447269	JBBJFXNLZUTMCG-XWSJACJDSA-N	437.364	1.206	50	1	IDGF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](O)C(C)(C)C[C@]3(O)C=C(C=O)[C@]12O	257392046	BYWJNFQCWYEWHX-MWQFMXSBSA-N	432.469	1.350	50	1	IDGF	endogenous,in-man
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c(O)nc(=O)n(C)c2N)N1	587686395	UVEMKCDPLUBTDH-HYORBCNSSA-N	431.693	1.986	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)c1cccnc1)c1cccc([N+](=O)[O-])c1)B(O)O	195469504	JDYRZNPCMFHVFX-MSOLQXFVSA-N	428.254	1.394	50	1	IDGF	
CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@@H]23)C1=O	169615299	BVWJVUXBFQLSDD-OVPRSPAISA-N	429.473	1.042	50	1	IDGF	
C[N+](C)(C)C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CI)cc1	27878675	SJGRYRHUKSBWBA-UHFFFAOYSA-O	440.283	1.412	50	1	IDGF	
COc1cc(OC)c([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(B(O)O)c1	962969307	QDHOUVHMMKHFAV-YVEFUNNKSA-N	427.596	1.004	50	1	IDGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c(O)nc(=O)n(C)c2N)N1	587686394	UVEMKCDPLUBTDH-GYKQLYQFSA-N	431.693	1.986	50	1	IDGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)c1ccc2ccccc2n1)B(O)O	195090724	UHVATYNWTYLOMU-SFTDATJTSA-N	434.305	1.514	50	1	IDGF	
COCCN1CCN(C(=O)[C@@H]2CCCN2C(=O)[C@H](C)CSSCCN(C)C)CC1	618018225	WHFYVIRLPVYUDX-MSOLQXFVSA-N	446.683	1.347	50	1	IDGF	
O=C(CCl)NCCCN1C(=O)C[C@@](CCCNC(=O)CCl)(c2ccccc2)C1=O	169332922	MEPYFBCLYVJIEJ-FQEVSTJZSA-N	442.343	1.564	50	1	IDGF	
CCCN[C@@H]1COCCN1c1nc(NNC(=O)c2ccncc2)nc(Nc2ccccc2)n1	58487318	MQGDDFYTPYPVRP-SFHVURJKSA-N	449.519	1.929	50	1	IDGF	
COC(=O)CON=C(C(=O)O)[C@@]1(CCl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543592	KYLRJYREZLDVIA-YWZLYKJASA-N	449.799	1.962	50	1	IDGF	
O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCCCC2)[C@H](O)O1	36092980	LOJXWZZKZBDWBG-FXAWDEMLSA-N	439.468	1.301	50	1	IDGF	
N#CC1=C(N)OC2=C(OC(CO)=C[C@@]23NCCc2nc4ccccn4c23)[C@@H]1c1ccncc1	962987353	VZWXUMHWEYRDSX-DVECYGJZSA-N	440.463	1.696	50	1	IDGF	
Cc1cn([C@H]2C[C@H]3O[P@@](=O)(N(CCCl)CCCl)NC[C@@H]3O2)c(=O)[nH]c1=O	28238121	RYBLMDAIFYYBNT-DIRBUTDWSA-N	427.225	1.009	50	1	IDGF	
Cc1ccc(NC(=O)/C(=N/NC(=O)CC#N)[C@H]2C(=O)N(c3ccccc3)N=C2N)cc1C	95551091	HSQMSZRNNFXZJZ-QPMDJBEASA-N	431.456	1.563	50	1	IDGF	
CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@@](O3)(O2)[C@H](O)[C@@H](Cl)C4=O	2356332295	DKRBXJDIXLMOMC-BEJUIMMHSA-N	430.796	1.965	50	1	IDGF	
O=C(N/N=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1)c1ccncc1	1857583308	JZZPJVSZJRVYCN-RYONWUKTSA-N	425.485	1.541	50	1	IDGF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(C(=O)NN)cc2[nH]1	586946197	OPKIHERJQQXRFQ-CQSZACIVSA-N	429.502	1.599	50	1	IDGF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(C=O)[C@]12O	31518351	BYWJNFQCWYEWHX-KLMFUOAUSA-N	432.469	1.350	50	1	IDGF	
Cc1cn([C@H]2C[C@@H]3O[P@@](=O)(N(CCCl)CCCl)N(C)C[C@@H]3O2)c(=O)[nH]c1=O	28239389	YJTMMGOWKMSFJI-KHWRIWKYSA-N	441.252	1.351	50	1	IDGF	
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@@]34C(OC)=C(OC)C(=O)C[C@]32CCN4C)[C@H]1OC(C)=O	238782943	PIZMXSQGBOEXGK-UCOYOACOSA-N	439.892	1.567	50	1	IDGF	
COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34C(OC)=C(OC)C(=O)C[C@]23CCN4C)[C@H]1OC(C)=O	2356544437	PIZMXSQGBOEXGK-XYSIFLHBSA-N	439.892	1.567	50	1	IDGF	
COc1cccc([C@H](CC(=O)N[C@@H](Cc2ccccc2)B(O)O)NC(=O)c2cccnc2)c1	195470970	XYYWCQWGQWQING-VXKWHMMOSA-N	447.300	1.691	50	1	IDGF	
NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1	103248238	NJVNNESRWBZSBT-UHFFFAOYSA-N	436.291	1.553	50	1	IDGF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1ccoc1B(O)O)N2C(=O)OC(C)(C)C	962704726	HHDKIZPYOBDKJY-VGOFRKELSA-N	445.252	1.839	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	64447271	JBBJFXNLZUTMCG-YDZRNGNQSA-N	437.364	1.206	50	1	IDGF	
COc1ccc([C@@H]2SCC(=O)N2[C@@H]2C(C#N)=C3CCCN3[C@]2(O)N2CCOCC2)cc1	103219877	PINAJUQPQQSAFJ-BHIFYINESA-N	442.541	1.503	50	1	IDGF	
COC1=C/C(=C/NNC(=O)C2CCN(C[C@H](O)COCc3ccccc3)CC2)C=CC1=O	15962072	RLAXMFXOSGKDTH-CURYZJDOSA-N	441.528	1.450	50	3	IDGF	
Oc1ccc2c3c1C1(OO1)[C@@H]1O[C@@H]1[C@]31O[C@@]3(O2)c2c(cc(Cl)cc21)C1(OO1)[C@H]1O[C@@H]13	2356706192	WGBCTFSNDWXPCK-LIKKTTQLSA-N	428.736	1.656	50	1	IDGF	
COc1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1B(O)O	962921182	GJJMUQQQEGNTID-RBBKRZOGSA-N	435.241	1.561	50	1	IDGF	
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C(C)(C)C[C@]4(O)C=C(C=O)[C@@]23O)c(O)c1	257510852	PETDNGRBYPTDNI-ROJSMEHLSA-N	446.496	1.653	50	1	IDGF	endogenous,in-man
CC1=C[C@H]2O[C@H]3C(=O)[C@@H](OC(=O)CCl)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CCl)CC1	101327744	QTWLIYSPGOWHAJ-OVYRTFDOSA-N	433.284	1.771	50	1	IDGF	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N[C@@H](CC(C)C)B(O)O)cc1	1772611574	GWGZDUQGGAGSGM-PMACEKPBSA-N	427.310	1.971	50	1	IDGF	
Oc1ccc2c3c1C1(OO1)[C@@H]1O[C@@H]1[C@]31O[C@@]3(O2)c2c(cc(Cl)cc21)C1(OO1)[C@@H]1O[C@H]13	2356706191	WGBCTFSNDWXPCK-DPIHELBLSA-N	428.736	1.656	50	1	IDGF	
CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)C(=NNC(=O)OCc1ccccc1)C[C@H](O)[C@@H]3O	254015057	BVWJVUXBFQLSDD-QVYYAULWSA-N	429.473	1.042	50	1	IDGF	
CC1=N/C(=N\Nc2ccc(C(=O)O)c(Cl)c2)C(COP(=O)(O)O)=C(C=O)C1=O	136272357	MRNMGIXMOLMPOZ-RGEXLXHISA-N	429.709	1.412	50	1	IDGF	in-vivo
CCCCc1ccnc(C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)c1	26285682	SBHTXJVSGAMHEY-PFWJAWDVSA-N	432.970	1.321	50	1	IDGF	
NNC(=O)c1ccn(Cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)n1	587886012	YOZPCMTVPLOXMU-UHFFFAOYSA-N	446.298	1.206	50	1	IDGF	
NNC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1	1861501	BAJKFDDNEKWABF-UHFFFAOYSA-N	446.920	1.698	50	1	IDGF	
CS[C@@H]1O[C@H]([C@@H](NC(=O)c2cc(C(C)(C)C)ccn2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26291597	HQCLVRAOFUVIHQ-QPQQXRGHSA-N	432.970	1.275	50	1	IDGF	
COC(=O)CON=C(C(=O)O)[C@]1(CCl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543584	KYLRJYREZLDVIA-MGPUTAFESA-N	449.799	1.962	50	1	IDGF	
CCOC1=C/C(=C/NNC(=O)C(=O)NCCCOC(C)C)C=C(Br)C1=O	13546963	JMCWGCBNCYGSJO-ZRDIBKRKSA-N	430.299	1.204	50	3	IDGF	
CC(C)C[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B(O)O	195812041	MQMHIOPMTAJOHV-LEWJYISDSA-N	441.337	1.336	50	1	IDGF	
C=C(C)C(=O)O[C@H]1[C@@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@@](C)([C@@H]1OC(=O)CCl)[C@]21CO1	100949597	XTPUWAPGVQOVOR-VQRWSQBZSA-N	426.893	1.900	50	1	IDGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c(N)n(C)c(=O)n(C)c2=O)N1	587686796	XMWBDXXTWGMSKS-QPFGOUBPSA-N	445.720	1.584	50	1	IDGF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H](C=C[C@]3(C)OO)[C@@](C)(O)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356558557	CUWOCEBPPUEJCN-JIUXAGJPSA-N	436.457	1.709	50	1	IDGF	
CCCCS(=O)(=O)NNC(=O)[C@@H](NC(=O)c1cccc(Cn2ccnc2)c1)[C@@H](C)CC	103229359	MPTLROKYVNNKPD-LPHOPBHVSA-N	449.577	1.827	50	1	IDGF	
CN(C)c1cccc2c(S(=O)(=O)NCC(=O)NCC[S@](=O)CCl)cccc12	28870491	GDEQKKBMPCAWEP-AREMUKBSSA-N	431.967	1.245	50	1	IDGF	
N#CC1=C(N)OC2=C(OC(CO)=C[C@@]23NCCc2nc4ccccn4c23)[C@H]1c1ccncc1	962987349	VZWXUMHWEYRDSX-CYFREDJKSA-N	440.463	1.696	50	1	IDGF	
O=C(CNC(=O)C(c1ccccc1)c1ccccc1)NN/C=C1/C=CC(=O)C([N+](=O)[O-])=C1	15974046	ZAVQBEVQRZPZSM-PEZBUJJGSA-N	432.436	1.739	50	3	IDGF	
C[S@](=O)CC[C@H](N)CSSCC1(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCCC1	473153678	CDCQIPHGWPNELQ-SOZNTENNSA-N	440.609	1.068	50	1	IDGF	
CCN1C(=O)[C@@H]2CC[C@@H]3C(=NNC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@H]2C1=O	254015043	BVWJVUXBFQLSDD-NHUKNTKWSA-N	429.473	1.042	50	1	IDGF	
CCOC(=O)NNC(=O)[C@H](C)SC[C@@H]1NC(=O)[C@@H]2[C@H](N1)SC[C@H]2c1ccccc1	618015684	UAHQCBLXWJLNQN-QQPQVQKFSA-N	438.575	1.404	50	1	IDGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B(O)O	195097067	MQMHIOPMTAJOHV-SFTDATJTSA-N	441.337	1.336	50	1	IDGF	
CC(C)Oc1cc(B(O)O)cc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1	962674289	WBRHYXJUMOPRSC-ZJSXRUAMSA-N	434.301	1.890	50	1	IDGF	
CC(C)Oc1cc(B(O)O)cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1	962716792	XUXYDBGTYMKSKX-MSOLQXFVSA-N	441.186	2.000	50	1	IDGF	
COc1cc(/C=N/NC(=O)CSc2nnnn2-c2ccccc2)cc(OC)c1OC	1500929	MKVPHXPSTHMVEV-RGVLZGJSSA-N	428.474	1.931	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1)B(O)O	195469514	RQBAXCFBBPJQDW-MSOLQXFVSA-N	428.254	1.394	50	1	IDGF	
O=C(O)CC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)NCCS(=O)(=O)O	103229801	DAZJUIRLTIUNHN-NEPJUHHUSA-N	442.581	1.054	50	1	IDGF	
COc1ccc(B(O)O)cc1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963132655	BVZAATMLQMTVML-ZFWWWQNUSA-N	434.279	1.167	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)C(=O)OC(C)(C)C)c1cccc(Cl)c1)B(O)O	195475137	SEUUDCUDKFMMOR-CVEARBPZSA-N	440.733	1.772	50	1	IDGF	
COc1ccc2c(c1OC)[C@H](c1ccccc1B(O)O)N(C(=O)c1ccccc1N)CC2	963144541	TYLOLXAFRAFCJL-QFIPXVFZSA-N	432.285	1.754	50	1	IDGF	
CCN1C(=O)[C@@H]2[C@@H](CC[C@@H]3/C(=N/NC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@H]32)C1=O	169615296	BVWJVUXBFQLSDD-QZBSQLNSSA-N	429.473	1.042	50	1	IDGF	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N/N=C1\C(=O)N[C@@H]2C=CC=C[C@H]12	253915987	OKQDEWXBCHGTNU-XJJAKMCGSA-N	436.493	1.595	50	1	IDGF	
N#CC1=C(S)N([C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(c2ccccc2)=C[C@@H]1c1ccco1	17258987	UNJRKQHMCCKMSG-INZNYIAJSA-N	442.493	1.185	50	1	IDGF	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCC(=O)O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3	504472439	IUWMXNPPXWLHGJ-RPMGBNHUSA-N	441.477	1.719	50	1	IDGF	biogenic
O=C(CCC(=O)Nc1ccc(Br)cc1)NN/C=C1\C=C([N+](=O)[O-])C=CC1=O	13119183	QVNFSXZWVDEVAQ-ZHACJKMWSA-N	435.234	1.972	50	3	IDGF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1C=C[C@@](C)(OO)[C@H]21	95909467	CUWOCEBPPUEJCN-WILIPAAYSA-N	436.457	1.709	50	1	IDGF	biogenic,in-vitro
O=C(CSCC(=O)N/N=C/c1ccc2c(c1)OCO2)N/N=C/c1ccc2c(c1)OCO2	3112020	JCCVAGCAWXISOI-KVJLFNRQSA-N	442.453	1.478	50	1	IDGF	
CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@@](O3)(O2)[C@@H](O)[C@H](Cl)C4=O	2356332297	DKRBXJDIXLMOMC-JNHRPPPUSA-N	430.796	1.965	50	1	IDGF	
C=C[C@@](C)(CC=CC(C)(C)OO)O[C@H]1O[C@H](CO)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@@H]1O	2356565267	UGRJCCZETCMCPW-MXJFDIHGSA-N	430.494	1.479	50	1	IDGF	
COC1=C/C(=C/C=C(\N/N=C(/S)NN)c2sc(NNC(C)=O)nc2C)C=CC1=O	34098284	PNFXOECZHMNWNS-SNNHKCHZSA-N	435.535	1.105	50	1	IDGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c(N)n(C)c(=O)n(C)c2=O)N1	587686797	XMWBDXXTWGMSKS-RBHXEPJQSA-N	445.720	1.584	50	1	IDGF	
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)CCl)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CCl)CC1	27656167	LWEXKWITLRINLA-BFAUHJBRSA-N	435.300	1.563	50	1	IDGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cc(C(C)(C)C)ccn2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	253699088	HQCLVRAOFUVIHQ-LIZYTMOMSA-N	432.970	1.275	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1)B(O)O	195468362	PIJAWLSZRXYUIF-MOPGFXCFSA-N	427.266	1.999	50	1	IDGF	
O=C(NO)N/N=C/c1cc(I)cc(I)c1O	27420701	ZGADWYWDANNERM-QDEBKDIKSA-N	446.970	1.624	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	64448006	JBBJFXNLZUTMCG-INDMIFKZSA-N	437.364	1.206	50	1	IDGF	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N/N=C1\C(=O)N[C@H]2C=CC=C[C@H]12	28529200	OKQDEWXBCHGTNU-YSXWNRKBSA-N	436.493	1.595	50	1	IDGF	
O=c1ccn(CCCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1	170079149	AHSZZYGFBKGVLI-UHFFFAOYSA-N	428.564	1.610	50	1	IDGF	
CN(C)CCSSCCNC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1	618008127	AVUNPCIBGMKVRE-INIZCTEOSA-N	442.607	1.606	50	1	IDGF	
COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)c(OC)c1OC	40402616	YQEJCDYTAIKZHV-KEBDBYFISA-N	433.442	1.381	50	1	IDGF	
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](C[C@H](Cl)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO	118934024	GGWDRZNBFUATTQ-OTJLYDAYSA-N	430.900	1.062	50	1	IDGF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](CC(=O)NN)N1CCOCC1	587863690	QZWCAKRRYLTICP-HNNXBMFYSA-N	441.410	1.299	50	1	IDGF	
CCCN[C@H]1COCCN1c1nc(NNC(=O)c2ccncc2)nc(Nc2ccccc2)n1	64251898	MQGDDFYTPYPVRP-GOSISDBHSA-N	449.519	1.929	50	1	IDGF	
O=C(Cn1nnnc1-c1ccccc1)NN1C(=O)[C@@H](Cl)[C@H]1c1ccc([N+](=O)[O-])cc1	1857533736	XRVMREWISDNOEK-JKSUJKDBSA-N	427.808	1.470	50	1	IDGF	
CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)CC(C#N)=C12	8018822	BMAVMJLWWOCOGL-JTSKRJEESA-N	425.441	1.382	50	1	IDGF	
Cc1c(O)ccc2c1[C@@H](c1cccc(B(O)O)c1OCc1ccccc1)N[C@H](C(=O)O)C2	963558101	ZXBFLIVYQPLGEI-SIKLNZKXSA-N	433.269	1.648	50	1	IDGF	
CN(C)CCSSC[C@H](NC(=O)c1cscn1)C(=O)NCc1ccccn1	618007728	GLTNBAGTNSCEFD-HNNXBMFYSA-N	425.605	1.896	50	1	IDGF	
COC(=O)Nc1nc2ccc(OCC(=O)NNS(=O)(=O)c3ccccc3)cc2s1	653803622	ILOKVEVURCLTCE-UHFFFAOYSA-N	436.471	1.863	50	1	IDGF	
CN1C[C@H](O)C2=C/C(=N\NC(N)=O)[C@@]3(C=C21)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1	587581388	HHRPLULQGVQPMX-BUBHQXTCSA-N	448.435	1.247	50	1	IDGF	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N/N=C1\C(=O)N[C@H]2C=CC=C[C@@H]12	28529198	OKQDEWXBCHGTNU-YGDREYFGSA-N	436.493	1.595	50	1	IDGF	
CN1C(=O)[C@@]23SS[C@@H]4c5ccccc5O[C@]41C(=O)N2O[C@]1(CCC=CC1=O)[C@H]3O	2356866751	VOUCYTUBFKLYLN-CSJNCLCHSA-N	432.479	1.172	50	1	IDGF	
Cc1cn([C@@H]2C[C@@H]3O[P@@](=O)(N(CCCl)CCCl)NC[C@H]3O2)c(O)nc1=O	299804422	RYBLMDAIFYYBNT-MPDQFOPQSA-N	427.225	1.421	50	1	IDGF	
CSSc1cccc2cccc(COC(=O)[C@H]3C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CN)O3)c12	27703654	SAIJXSOJTCLAFJ-KDQHYCTGSA-N	439.555	1.452	50	1	IDGF	
CC1=CC(=[S@](=O)(O)NC(=C(C#N)C#N)n2ccc(=[N+](C)C)cc2)C(=S)C=C1Cl	377843641	RCCDLOQMHBORAZ-UHFFFAOYSA-O	434.954	1.623	50	1	IDGF	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCC(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	504472437	IUWMXNPPXWLHGJ-KBBDMYCGSA-N	441.477	1.719	50	1	IDGF	biogenic
COc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1	1772626260	CWOSHMWWOPBCOV-SFTDATJTSA-N	441.337	1.649	50	1	IDGF	
CCOc1cccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1O	1857644698	JPPBJVHNZZJGEI-KGENOOAVSA-N	433.486	1.576	50	1	IDGF	
COc1ccc(C(=O)Nc2nnc(CC(=O)NN/C=C3\C=CC(=O)C=C3O)s2)cc1	12475068	ZFVYAYVKDCMGNV-ZRDIBKRKSA-N	427.442	1.427	50	3	IDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](Br)C(=O)C(=O)[C@@H]1Br	587370952	BZZDPHBRGPFJGE-ZDBHGNHJSA-N	445.063	1.529	50	1	IDGF	
CCCN1C(=O)[C@H]2N[C@@H](C3CCCC3)N[C@@H]2N(CCCOC(=O)CBr)C1=O	26652620	CVNUUCOUXOZJMS-ARFHVFGLSA-N	445.358	1.393	50	1	IDGF	
Cc1cn([C@@H]2C[C@@H]3O[P@@](=O)(N(CCCl)CCCl)NC[C@@H]3O2)c(=O)[nH]c1=O	28238099	RYBLMDAIFYYBNT-WYPROOOMSA-N	427.225	1.009	50	1	IDGF	
CCOC(=O)c1cc(CCl)nn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	169320781	LSFVXKSVUQJXOX-QBPKDAKJSA-N	446.840	1.123	50	1	IDGF	
CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)CSc2ncccn2)C1	618007845	KNHUXWDOKSPYQN-OAHLLOKOSA-N	443.664	1.867	50	1	IDGF	
O=C(CNc1ccc(N2CCOCC2)nc1)N/N=C1\SCC(=O)N1c1ccccc1	98082002	IHXNLOPWDXTPDQ-GFMRDNFCSA-N	426.502	1.497	50	1	IDGF	
C[C@@H]1N[C@H](C(=O)NNC(=O)[C@@H](N)CC(=O)OCc2ccccc2)Cc2c1[nH]c1ccccc21	72105477	NGQMHQBEQNSKNR-DCPHZVHLSA-N	449.511	1.351	50	1	IDGF	
C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC2(CC1)OCCO2	618017542	NCWSWWFVAZNGHB-SJORKVTESA-N	445.651	1.922	50	1	IDGF	
CCCN1C(=O)[C@@H]2N[C@H](C3CCCC3)N[C@H]2N(CCCOC(=O)CBr)C1=O	58608994	CVNUUCOUXOZJMS-PMPSAXMXSA-N	445.358	1.393	50	1	IDGF	
CC(C)C[C@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)B(O)O	195468981	WLASNQNRFQXNQT-OALUTQOASA-N	427.266	1.999	50	1	IDGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC1=CC(=O)c2ccccc2C1=O)B(O)O	1772617314	IONFJRCAJALQSM-UNMCSNQZSA-N	434.301	1.693	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	64436658	JBBJFXNLZUTMCG-FCGDIQPGSA-N	437.364	1.206	50	1	IDGF	
C[S@@](=O)CC[C@H](N)CSSCC1(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCCC1	473153677	CDCQIPHGWPNELQ-RPTJNQDTSA-N	440.609	1.068	50	1	IDGF	
COC(=O)CCSC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)[C@]1(C)O	35259375	DJAMGRLEOSFBEQ-MGYLJIMESA-N	433.954	1.391	50	1	IDGF	
CCN1C(=O)[C@H]2CC[C@H]3/C(=N/NC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O	195369868	BVWJVUXBFQLSDD-ZPALYBKNSA-N	429.473	1.042	50	1	IDGF	
CN1C[C@H](O)C2=CC(=NNC(N)=O)[C@@]3(C=C21)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1	587581389	HHRPLULQGVQPMX-FCORRRHLSA-N	448.435	1.247	50	1	IDGF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H](C=C[C@@]3(C)OO)[C@@](C)(O)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356558560	CUWOCEBPPUEJCN-XLMPOFSMSA-N	436.457	1.709	50	1	IDGF	
C=C[C@](C)(CC=CC(C)(C)OO)O[C@@H]1O[C@H](CO)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@@H]1O	2356565268	UGRJCCZETCMCPW-RMKZGKSFSA-N	430.494	1.479	50	1	IDGF	
CC(=O)O[C@@H]1CCC(CCl)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@@H]2[C@@H](C)C(=O)C=C[C@]12C	2356806274	VQPVRUREHAAETA-JDBXTVSVSA-N	440.920	1.928	50	1	IDGF	
Cc1ccccc1C(=O)NNC(=O)c1ccccc1NS(=O)(=O)c1cnc(O)nc1O	1857759925	NWUJVWUBZJKDEJ-UHFFFAOYSA-N	443.441	1.072	50	1	IDGF	
N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O	5541318	OXOMUDWJVNLBPP-HUUCEWRRSA-N	434.320	1.275	50	1	IDGF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(C=O)[C@@]12O	14680937	BYWJNFQCWYEWHX-OBDKYNPUSA-N	432.469	1.350	50	1	IDGF	endogenous,in-man
CCCN1C(=O)[C@@H]2N[C@H](C3CCCC3)N[C@@H]2N(CCCOC(=O)CBr)C1=O	26652625	CVNUUCOUXOZJMS-OWCLPIDISA-N	445.358	1.393	50	1	IDGF	
CC(=O)OC[C@@H]1O[C@H](n2c(O)nc(=O)c3sccc32)[C@H](Br)[C@@H]1OC(C)=O	254145327	LXXCGGVRGQIDBS-OXIWPEFWSA-N	447.263	1.319	50	1	IDGF	
CC(C)C1=C2[C@@H]3[C@H](O)C=C(C=O)[C@@H]4[C@H](O[C@@H]5OC[C@H](O)C(=O)[C@@]54O)[C@@]3(C)CC[C@]2(C)CC1	2356698477	XJRSDUXTNZEZSN-NSVQVCNZSA-N	446.540	1.688	50	1	IDGF	
CC(=O)OC[C@]12C[C@H](Br)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	101345401	YXARXUYNQNLHLF-VPKUELLDSA-N	445.306	1.498	50	1	IDGF	
O=C(Cn1nc(N2CCN(c3ccccn3)CC2)ccc1=O)N/N=C/Cc1ccccc1	43066562	INYIMGAWCFNZIH-DHRITJCHSA-N	431.500	1.310	50	1	IDGF	
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1O)C(=S)c1ccccc1O	96929527	GPPOFVXCLQJKMJ-UHFFFAOYSA-N	432.527	1.465	50	1	IDGF	
O=C(NCc1ccc(B(O)O)cc1)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12	1857557395	DFVATHMAHQYGPC-UHFFFAOYSA-N	433.189	1.484	50	1	IDGF	
CN(C)CCSSC[C@H](NC(=O)c1cscn1)C(=O)NCc1cccnc1	618008116	RTVGMGCWMVONKD-HNNXBMFYSA-N	425.605	1.896	50	1	IDGF	
CC(=O)OC[C@@H]1O[C@H](n2c(O)nc(=O)c3sccc32)[C@H](Br)[C@H]1OC(C)=O	254145322	LXXCGGVRGQIDBS-MIJXAVMKSA-N	447.263	1.319	50	1	IDGF	
CN(C)c1ccc([C@H]2[C@H](Cl)C(=O)N2NC(=O)Cn2nnnc2-c2ccccc2)cc1	1857581884	KUYUZPGVOYRGCS-ROUUACIJSA-N	425.880	1.628	50	1	IDGF	
N[C@](CCCCB(O)O)(C(=O)O)C1CCN(C(=S)NCc2ccc(Cl)cc2)CC1	170188830	BSTUCKBXYSNWNC-IBGZPJMESA-N	441.790	1.852	50	1	IDGF	
Cc1ccc(C(=O)NNC(=O)c2ccccc2NS(=O)(=O)c2cnc(O)nc2O)cc1	1857745750	HWTWBDRJUXUAFD-UHFFFAOYSA-N	443.441	1.072	50	1	IDGF	
C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1	13479049	LTFWMUHHIWZVIX-HOTGVXAUSA-N	442.472	1.764	50	3	IDGF	
CC(NNC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1)=C1C=CC(=O)C=C1	15880050	OEIJGQXVGDOVIS-UHFFFAOYSA-N	434.416	1.015	50	3	IDGF	
C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]23O[C@H]2[C@@H](C[C@@](C)(O)C=C2C=C(C=O)[C@@](OC)(C1)O2)OC3=O	2356312779	KDZCQYKLPCTWIZ-VAJCEEGVSA-N	448.468	1.490	50	1	IDGF	
Cc1cn([C@@H]2C[C@@H]3O[P@](=O)(N(CCCl)CCCl)N(C)C[C@@H]3O2)c(=O)nc1O	299804428	YJTMMGOWKMSFJI-DILDSQINSA-N	441.252	1.763	50	1	IDGF	
CC=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C=C(CO)CCC=C(C=O)[C@H]1OCC)OC(=O)[C@@H]2COC	2356429107	KHPVVDUJMAHUPK-IFLJBQAJSA-N	436.501	1.912	50	1	IDGF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C[C@@H](C(=O)NN)N1CCOCC1	587863366	HSKFRZZMXRHXBU-HNNXBMFYSA-N	441.410	1.299	50	1	IDGF	
CC(=O)OC[C@]12C[C@H](Br)C(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	169373217	YXARXUYNQNLHLF-OJGARCLVSA-N	445.306	1.498	50	1	IDGF	
N#CC1=C(S)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(c2ccccc2)=C[C@@H]1c1ccco1	17258989	UNJRKQHMCCKMSG-IJHSDMNYSA-N	442.493	1.185	50	1	IDGF	
CN1C[C@H](O)C2=C/C(=N\NC(N)=O)[C@]3(C=C21)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1	587581393	HHRPLULQGVQPMX-KOZPERMLSA-N	448.435	1.247	50	1	IDGF	
CCCCc1ccnc(C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)c1	253706617	SBHTXJVSGAMHEY-WDRIRZBNSA-N	432.970	1.321	50	1	IDGF	
CC(=O)N/N=C/c1c(Cl)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12	38801632	YZEOGUDFUWSXFB-XKODNMHPSA-N	436.679	1.683	50	1	IDGF	
CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O	64448223	JBBJFXNLZUTMCG-MANSERQUSA-N	437.364	1.206	50	1	IDGF	
O=C(C=CCCCCCCCCCO)N[C@@H]1C[C@]2(O)C(=O)C=C[C@H](Cl)[C@H]2O[C@H]1O	2356813371	CGDAUTLWRDWTHB-ADDNLYQESA-N	429.941	1.725	50	1	IDGF	
CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NNc1ccccc1)C1CCCCC1	64750174	MTQLGRSULRAMMQ-FFZOFVMBSA-N	429.565	1.794	50	1	IDGF	
COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1	257510851	PETDNGRBYPTDNI-OFOWUMFPSA-N	446.496	1.653	50	1	IDGF	endogenous,in-man
Cc1cn([C@@H]2C[C@@H]3O[P@](=O)(N(CCCl)CCCl)NC[C@H]3O2)c(O)nc1=O	299804423	RYBLMDAIFYYBNT-RPMDNVDRSA-N	427.225	1.421	50	1	IDGF	
C[C@@]1(C(=O)CCl)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963700237	CYZYBEJXCFLTSN-NPPFBWRTSA-N	430.888	1.742	50	1	IDGF	
CC1(C)CC(=O)[C@@H](Br)[C@@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963209341	WAXKVGSYKNTKSV-CKEAHLDZSA-N	435.322	1.516	50	1	IDGF	
CC(C)C1=C2[C@@H]3[C@H](O)C=C(C=O)[C@@H]4[C@H](O[C@@H]5OC[C@H](O)C(=O)[C@@]54O)[C@@]3(C)CC[C@@]2(C)CC1	2356698478	XJRSDUXTNZEZSN-SPCSLKNZSA-N	446.540	1.688	50	1	IDGF	
Cc1ccc(NC(=O)/C(=N/NC(=O)CC#N)[C@@H]2C(=O)N(c3ccccc3)N=C2N)cc1C	17191943	HSQMSZRNNFXZJZ-GICFLYKWSA-N	431.456	1.563	50	1	IDGF	
C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NC(=O)c2ccc(B(O)O)cc2)C1	1857583970	VLQDTDRKMHIVKA-KFCMLPIASA-N	425.290	1.146	50	1	IDGF	
N#C/C(=C\c1ccc(O)cc1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1	49781451	ZBCOZBLPVVSLSN-ODPUSEOTSA-N	432.436	1.940	50	1	IDGF	
CN1C[C@H](O)C2=CC(=NNC(N)=O)[C@@]3(C=C21)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1	587581391	HHRPLULQGVQPMX-IGCHPXFFSA-N	448.435	1.247	50	1	IDGF	
COC(=O)CON=C(C(=O)O)[C@]1(CCl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543566	KYLRJYREZLDVIA-FOIQADDNSA-N	449.799	1.962	50	1	IDGF	
CCN(CC)C1=CC(=O)[C@]2([C@@H](Cl)C[C@@]34C(OC)=C(OC)C(=O)C[C@]32CCN4C)[C@H]1O	28824871	GSPWOIUNBWNJMP-NIXKLGBSSA-N	438.952	1.691	50	1	IDGF	
COc1ccc(B(O)O)cc1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963132649	BVZAATMLQMTVML-DZGCQCFKSA-N	434.279	1.167	50	1	IDGF	
CC1=N/C(=N\Nc2cc([N+](=O)[O-])ccc2Cl)C(COP(=O)(O)O)=C(C=O)C1=O	100058506	LPTDREHHTXXPLY-JXAWBTAJSA-N	430.697	1.622	50	1	IDGF	in-vitro
COc1cc(OC)c([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(B(O)O)c1	962969306	QDHOUVHMMKHFAV-SJKOYZFVSA-N	427.596	1.004	50	1	IDGF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@]3(O)C=C(C=O)[C@]12O	238733241	BYWJNFQCWYEWHX-GLHKQHFESA-N	432.469	1.350	50	1	IDGF	
Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccccc2)c1CN1CCc2ccccc21	33789568	GFTMJLALBJIXEP-FMCGGJTJSA-N	429.444	1.559	50	1	IDGF	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ncccn2)CC1	618007652	DJOOWVVTLTVARY-UHFFFAOYSA-N	443.664	1.867	50	1	IDGF	
C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@@](C)(O)C=C2C=C(C=O)[C@@](OC)(C1)O2)OC3=O	2356312780	KDZCQYKLPCTWIZ-VUXLSYDTSA-N	448.468	1.490	50	1	IDGF	
COc1ccc([C@@H]2SCC(=O)N2[C@@H]2C(C#N)=C3CCCN3[C@@]2(O)N2CCOCC2)cc1	169306784	PINAJUQPQQSAFJ-FSSWDIPSSA-N	442.541	1.503	50	1	IDGF